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Compound Detail

CHEMBL1813731

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C[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1813731
Phase Preclinical
Structure Type MOL
InChI Key IYHGEKFCMCXIEF-AIQQMPNKSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

624.8
MW (Da)
6.13
ALogP
5
HBA
1
HBD
77.9
PSA (Ų)
0.44
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H47F3N2O4S
MW 624.81
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 0.54

Activity Summary

IC50 5 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 3
CHEMBL4234
 IC50 8.22 7.6175 6.0 4
17-beta-hydroxysteroid dehydrogenase type 3
CHEMBL1075158
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 6.0 nM 8.22 Inhibition of 17Beta-HSD3 expressed in intact HEK293 cells assessed as transform... 21741247
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 6.0 nM 8.22 Inhibition of 17betaHSD3 (unknown origin) transfected in HEK293 cells 27025340
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 13.0 nM 7.89 Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17... 26277760
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 85.0 nM 7.07 Inhibition of 17betaHSD3 (unknown origin) transfected in human LNCAP cells asses... 27025340
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 110.0 nM 6.96 Inhibition of 17-beta-HSD3 (unknown origin) expressed in human LNCaP cells using... 28254377

Literature References

PubMed DOI Target Context # Activities
26277760 10.1016/j.bmc.2015.07.049 17-beta-hydroxysteroid dehydrogenase type 3 10
21741247 10.1016/j.bmc.2011.06.003 17-beta-hydroxysteroid dehydrogenase type 3 4
28254377 10.1016/j.bmc.2017.02.008 Androgen receptor 3
21741247 10.1016/j.bmc.2011.06.003 Androgen receptor 2
26277760 10.1016/j.bmc.2015.07.049 LAPC4 2
27025340 10.1016/j.bmcl.2016.03.069 17-beta-hydroxysteroid dehydrogenase type 3 2
28254377 10.1016/j.bmc.2017.02.008 17-beta-hydroxysteroid dehydrogenase type 3 2
28254377 10.1016/j.bmc.2017.02.008 Liver 1

Data from ChEMBL 36 via Core Engine