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3-isobutyl-1-methylxanthine

2D Structure
3D Structure
Source:
General
Identifier MM17529
SMILES CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey APIXJSLKIYYUKG-UHFFFAOYSA-N
MW [Da] 222.25

Automatically obtained from RDkit software.
LogP 0.08

Automatically obtained from RDkit software.
Links

PubChem

 N/A

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
Pentoxifylline
Similarity: 0.8116
Similarity to Pentoxifylline
Tanimoto metric 0.8116
Cosine metric 0.8967
Dice metric 0.896
MW:
278.31
PI:
1
Total passive interactions
3-isobutyl-1-methylxanthine
 0
Pentoxifylline
 1
LogP:
0.19
AI:
3
Total active interactions
3-isobutyl-1-methylxanthine
 2
Pentoxifylline
 3
Caffeine
Similarity: 0.7471
Similarity to Caffeine
Tanimoto metric 0.7471
Cosine metric 0.8572
Dice metric 0.8552
MW:
194.19
PI:
124
Total passive interactions
3-isobutyl-1-methylxanthine
 0
Caffeine
 124
LogP:
-1.03
AI:
3
Total active interactions
3-isobutyl-1-methylxanthine
 2
Caffeine
 3
Rolofylline
Similarity: 0.7329
Similarity to Rolofylline
Tanimoto metric 0.7329
Cosine metric 0.8556
Dice metric 0.8459
MW:
356.47
PI:
1
Total passive interactions
3-isobutyl-1-methylxanthine
 0
Rolofylline
 1
LogP:
2.78
AI:
3
Total active interactions
3-isobutyl-1-methylxanthine
 2
Rolofylline
 3
+8 more

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Hide empty columns:
Target
Uniprot ID
Type
pKm
pEC50
pKi
pIC50
Primary
reference
Secondary
reference
Note
SLC16A1
Non-inhibitor
3

Poole RC, Halestrap AP.: Transport of lactate and other monocarboxylates across mammalian plasma membranes. Am J Physiol, Volume 264 (4 pt 1), 1993

Poole RC, Halestrap AP.: Transport of lactate and other monocarboxylates across mammalian plasma membranes. Am J Physiol, Volume 264 (4 pt 1), 1993

Mak L, Marcus D, Howlett A, Yarova G, Duchateau G, Klaffke W, Bender A, Glen RC.: Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J Cheminform, Volume 7, 31, 2015

Mak L, Marcus D, Howlett A, Yarova G, Duchateau G, Klaffke W, Bender A, Glen RC.: Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J Cheminform, Volume 7, 31, 2015

SLC2A1
Non-inhibitor
3.3

Zhang L, Schaner ME, Giacomini KM.: Functional characterization of an organic cation transporter (hOCT1) in a transiently transfected human cell line (HeLa). J Pharmacol Exp Ther, Volume 286 (1), 1998

Zhang L, Schaner ME, Giacomini KM.: Functional characterization of an organic cation transporter (hOCT1) in a transiently transfected human cell line (HeLa). J Pharmacol Exp Ther, Volume 286 (1), 1998

Mak L, Marcus D, Howlett A, Yarova G, Duchateau G, Klaffke W, Bender A, Glen RC.: Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J Cheminform, Volume 7, 31, 2015

Mak L, Marcus D, Howlett A, Yarova G, Duchateau G, Klaffke W, Bender A, Glen RC.: Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J Cheminform, Volume 7, 31, 2015