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Compound Detail

CHEMBL5184779

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Cc1c(N2C(=O)C3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184779
Phase Preclinical
Structure Type MOL
InChI Key KEJORAMIZFOODM-RWANSRKNSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

305.7
MW (Da)
1.42
ALogP
4
HBA
1
HBD
84.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H12ClN3O3
MW 305.72
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.56

Activity Summary

EC50 1 meas. best 9.15
Ki 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 9.15 9.15 0.7 1
Androgen receptor
CHEMBL1871
 Ki 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 0.7 nM 9.15 Modulation of Androgen receptor (unknown origin) 35063736
Androgen receptor Ki = 1.4 nM 8.85 Binding affinity to Androgen receptor (unknown origin) assessed as inhibition co... 35063736

Literature References

PubMed DOI Target Context # Activities
35063736 10.1016/j.ejmech.2022.114119 Androgen receptor 2

Data from ChEMBL 36 via Core Engine