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Compound Detail

CHEMBL2018910

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COc1ccc2[nH]c(SCC(C)(C)C)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018910
Phase Preclinical
Structure Type MOL
InChI Key ZWFGREILWFKZPZ-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

250.4
MW (Da)
3.71
ALogP
3
HBA
1
HBD
37.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18N2OS
MW 250.37
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.43

Activity Summary

IC50 8 meas. best 4.85
Ki 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2C19
CHEMBL3622
 Ki 6.0 6.0 1000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.85 4.85 14100.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.78 4.78 16600.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.67 4.67 21200.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.3 4.3 50000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.3 4.3 49900.0 1
Cytochrome P450 3A4
CHEMBL340
 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 116.9 mL.min-1.g-1 Homo sapiens
T1/2 0.9883 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2C19 Ki = 1000.0 nM 6.0 Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate prein... 22239545
Cytochrome P450 2C19 IC50 = 14100.0 nM 4.85 Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate... 22239545
Cytochrome P450 2B6 IC50 = 16600.0 nM 4.78 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 22239545
Cytochrome P450 2C9 IC50 = 21200.0 nM 4.67 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 22239545
Cytochrome P450 1A2 IC50 = 49900.0 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 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
Cytochrome P450 3A4 IC50 = 50000.0 nM 4.3 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... 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
22239545 10.1021/jm201346g ADMET 1

Data from ChEMBL 36 via Core Engine