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Compound Detail

CHEMBL2018912

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COc1ccc2[nH]c(SCC3CCCCC3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018912
Phase Preclinical
Structure Type MOL
InChI Key CXDABZKLWORATA-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

276.4
MW (Da)
4.24
ALogP
3
HBA
1
HBD
37.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N2OS
MW 276.40
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.28

Activity Summary

IC50 8 meas. best 5.57
Ki 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2C19
CHEMBL3622
 Ki 6.85 6.85 140.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.57 5.57 2670.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.36 5.36 4410.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.29 5.29 5110.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.23 5.23 5910.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.21 5.21 6230.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.67 4.67 21400.0 1
Cytochrome P450 2D6
CHEMBL289
 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 744.4 mL.min-1.g-1 Homo sapiens
T1/2 0.155 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2C19 Ki = 140.0 nM 6.85 Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate prein... 22239545
Cytochrome P450 1A2 IC50 = 2670.0 nM 5.57 Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for... 22239545
Cytochrome P450 2C9 IC50 = 4410.0 nM 5.36 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 22239545
Cytochrome P450 2C8 IC50 = 5110.0 nM 5.29 Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pre... 22239545
Cytochrome P450 2C19 IC50 = 5910.0 nM 5.23 Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate... 22239545
Cytochrome P450 3A4 IC50 = 6230.0 nM 5.21 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... 22239545
Cytochrome P450 2B6 IC50 = 21400.0 nM 4.67 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 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