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Compound Detail

CHEMBL2337513

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CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2337513
Phase Preclinical
Structure Type MOL
InChI Key ZZRUBPUOTYXWMT-BUXKBTBVSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.8
MW (Da)
2.45
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.87
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 C19H19ClN4O2
MW 370.84
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.93

Activity Summary

IC50 8 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 7.6 6.8017 25.0 6
LNCaP
CHEMBL612518
 IC50 6.54 6.155 290.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 25.0 nM 7.6 Antagonist activity at wild type Androgen receptor (unknown origin) expressed in... 23199477
Androgen receptor IC50 = 44.0 nM 7.36 Inhibition of wild type Androgen receptor (unknown origin) expressed in Freestyl... 23199477
Androgen receptor IC50 = 99.0 nM 7.0 Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed... 23199477
Androgen receptor IC50 = 100.0 nM 7.0 Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Frees... 23199477
LNCaP IC50 = 290.0 nM 6.54 Antiproliferative activity against human LNCaP cells expressing wild-type Androg... 35786895
Androgen receptor IC50 = 830.0 nM 6.08 Binding affinity to wild-type Androgen receptor (unknown origin) 35786895
Androgen receptor IC50 = 1700.0 nM 5.77 Binding affinity to bicalutamide-resistant Androgen receptor T878A mutant (unkno... 35786895
LNCaP IC50 = 1700.0 nM 5.77 Antiproliferative activity against human LNCaP cells expressing Androgen recepto... 35786895

Literature References

PubMed DOI Target Context # Activities
23199477 10.1016/j.bmc.2012.11.001 Androgen receptor 8
35786895 10.1021/acs.jmedchem.2c00716 Androgen receptor 3
35786895 10.1021/acs.jmedchem.2c00716 LNCaP 2

Data from ChEMBL 36 via Core Engine