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Compound Detail

CHEMBL1957608

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Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1957608
Phase Preclinical
Structure Type MOL
InChI Key ALMASABXCFFRHW-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
4.11
ALogP
5
HBA
2
HBD
90.9
PSA (Ų)
0.61
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 C24H25ClN4O2
MW 436.94
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.72

Activity Summary

IC50 8 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 7.47 6.49 34.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 34.0 nM 7.47 Binding affinity to wild-type Androgen receptor (unknown origin) 35786895
Androgen receptor IC50 = 160.0 nM 6.8 Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A muta... 22391033
Androgen receptor IC50 = 160.0 nM 6.8 Binding affinity to bicalutamide-resistant Androgen receptor T877A mutant (unkno... 35786895
Androgen receptor IC50 = 340.0 nM 6.47 Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor expressed ... 22391033
Androgen receptor IC50 = 590.0 nM 6.23 Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inh... 22391033
Androgen receptor IC50 = 590.0 nM 6.23 Antagonist activity at wild-type Androgen receptor (unknown origin) expressed in... 35786895
Androgen receptor IC50 = 1100.0 nM 5.96 Antagonist activity at androgen receptor T877A mutant expressed in Cos7 cells as... 22391033
Androgen receptor IC50 = 1100.0 nM 5.96 Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed... 35786895

Literature References

PubMed DOI Target Context # Activities
22391033 10.1016/j.bmc.2012.02.005 Androgen receptor 6
22391033 10.1016/j.bmc.2012.02.005 NON-PROTEIN TARGET 6
35786895 10.1021/acs.jmedchem.2c00716 Androgen receptor 4
22391033 10.1016/j.bmc.2012.02.005 Mus musculus 3
35786895 10.1021/acs.jmedchem.2c00716 Unchecked 1

Data from ChEMBL 36 via Core Engine