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Compound Detail

CHEMBL488400

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COc1cc(CSc2nc3ccc(OC)cc3[nH]2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488400
Phase Preclinical
Structure Type MOL
InChI Key WXFIODYGMHZQAT-UHFFFAOYSA-N
9
Targets
10
Activities
3
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.88
ALogP
5
HBA
1
HBD
56.4
PSA (Ų)
0.70
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 C17H18N2O3S
MW 330.41
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.33

Activity Summary

IC50 8 meas. best 6.14
EC50 1 meas. best 5.8
Ki 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2C19
CHEMBL3622
 Ki 7.16 7.16 70.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.14 6.14 720.0 1
Bombesin receptor subtype-3
CHEMBL4080
 EC50 5.8 5.8 1600.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.63 5.63 2320.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.47 5.47 3350.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.04 5.04 9120.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.97 4.97 10690.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.7 4.7 19900.0 1
Cytochrome P450 2C19
CHEMBL3622
 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 543.5 mL.min-1.g-1 Homo sapiens
T1/2 0.2133 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2C19 Ki = 70.0 nM 7.16 Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate prein... 22239545
Cytochrome P450 3A4 IC50 = 720.0 nM 6.14 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... 22239545
Bombesin receptor subtype-3 EC50 = 1600.0 nM 5.8 Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduc... 18818070
Cytochrome P450 2C9 IC50 = 2320.0 nM 5.63 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 22239545
Cytochrome P450 2C8 IC50 = 3350.0 nM 5.47 Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pre... 22239545
Cytochrome P450 2D6 IC50 = 9120.0 nM 5.04 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 22239545
Cytochrome P450 1A2 IC50 = 10690.0 nM 4.97 Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for... 22239545
Cytochrome P450 2B6 IC50 = 19900.0 nM 4.7 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 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 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
18818070 10.1016/j.bmcl.2008.09.033 Bombesin receptor subtype-3 2
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