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Compound Detail

CHEMBL2018914

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COc1ccc2[nH]c(SCCCC(=O)O)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018914
Phase Preclinical
Structure Type MOL
InChI Key SEPBORGDHRCCDG-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
2.53
ALogP
4
HBA
2
HBD
75.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14N2O3S
MW 266.32
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.36

Activity Summary

IC50 7 meas. best 4.54
Ki 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.54 4.54 28800.0 1
Cytochrome P450 2C19
CHEMBL3622
 Ki 4.39 4.39 40800.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.3 4.3 50000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.3 4.3 50000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.3 4.3 50000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.3 4.3 50000.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 4.3 4.3 50000.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 4.3 4.3 50000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 57.8 mL.min-1.g-1 Homo sapiens
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2B6 IC50 = 28800.0 nM 4.54 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 22239545
Cytochrome P450 2C19 Ki = 40800.0 nM 4.39 Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate prein... 22239545
Cytochrome P450 1A2 IC50 = 50000.0 nM 4.3 Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for... 22239545
Cytochrome P450 2C8 IC50 = 50000.0 nM 4.3 Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pre... 22239545
Cytochrome P450 2C9 IC50 = 50000.0 nM 4.3 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 22239545
Cytochrome P450 2C19 IC50 = 50000.0 nM 4.3 Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate... 22239545
Cytochrome P450 2D6 IC50 = 50000.0 nM 4.3 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 22239545
Cytochrome P450 2E1 IC50 = 50000.0 nM 4.3 Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... 22239545

Literature References

PubMed DOI Target Context # Activities
22239545 10.1021/jm201346g Liver microsomes 3
22239545 10.1021/jm201346g Cytochrome P450 2C19 2
22239545 10.1021/jm201346g Cytochrome P450 1A2 1
22239545 10.1021/jm201346g Cytochrome P450 2B6 1
22239545 10.1021/jm201346g Cytochrome P450 2C8 1
22239545 10.1021/jm201346g Cytochrome P450 2C9 1
22239545 10.1021/jm201346g Cytochrome P450 2D6 1
22239545 10.1021/jm201346g Cytochrome P450 2E1 1
22239545 10.1021/jm201346g Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine