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Compound Detail

CHEMBL2018252

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COc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)OC2=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018252
Phase Preclinical
Structure Type MOL
InChI Key ACBVTTLMNAZPEA-ZSOIEALJSA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

396.2
MW (Da)
4.40
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.62
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 C17H11Cl2NO4S
MW 396.25
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 3
CHEMBL4234
 IC50 7.92 7.92 12.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4000.0 ng.hr.mL-1 Rattus norvegicus
Cmax 1009.46 nM Rattus norvegicus
F 5.5 % Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 12.0 nM 7.92 Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using... 22512907

Literature References

PubMed DOI Target Context # Activities
22512907 10.1016/j.bmc.2012.03.052 Rattus norvegicus 4
22512907 10.1016/j.bmc.2012.03.052 Androgen receptor 2
22512907 10.1016/j.bmc.2012.03.052 Estrogen receptor 2
22512907 10.1016/j.bmc.2012.03.052 Glucocorticoid receptor 2
22512907 10.1016/j.bmc.2012.03.052 17-beta-hydroxysteroid dehydrogenase type 3 1
22512907 10.1016/j.bmc.2012.03.052 17-beta-hydroxysteroid dehydrogenase type 1 1
22512907 10.1016/j.bmc.2012.03.052 17-beta-hydroxysteroid dehydrogenase type 2 1

Data from ChEMBL 36 via Core Engine