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Compound Detail

CHEMBL3589390

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CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2C)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589390
Phase Preclinical
Structure Type MOL
InChI Key SBAJQPWGSQXOSA-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
3.60
ALogP
4
HBA
1
HBD
76.4
PSA (Ų)
0.57
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 C20H14F4N4O2S
MW 450.42
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 6.03
Ki 1 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 6.59 6.59 257.0 1
LNCaP
CHEMBL612518
 IC50 6.03 6.03 944.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 257.0 nM 6.59 Partial agonist activity at androgen receptor (unknown origin) 26046313
LNCaP IC50 = 944.4 nM 6.03 Antiproliferative activity against human LNCAP cells after 3 days 26046313

Literature References

PubMed DOI Target Context # Activities
26046313 10.1016/j.ejmech.2015.05.039 Androgen receptor 2
26046313 10.1016/j.ejmech.2015.05.039 LNCaP 1

Data from ChEMBL 36 via Core Engine