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Compound Detail

CHEMBL178788

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C[C@@](O)(CSc1ccc(N=C=S)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178788
Phase Preclinical
Structure Type MOL
InChI Key BDJNCLBYFBBFQM-GOSISDBHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
4.79
ALogP
6
HBA
2
HBD
85.5
PSA (Ų)
0.39
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 C19H14F3N3O2S2
MW 437.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.37

Activity Summary

Ki 2 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL3072
 Ki 6.37 6.37 426.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 430.0 nM 6.37 Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibole... 10691684
Androgen receptor Ki = 426.58 nM 6.37 Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventr... 15715462

Literature References

PubMed DOI Target Context # Activities
10691684 10.1021/jm990027x Androgen receptor 1
15715462 10.1021/jm0495879 Androgen receptor 1

Data from ChEMBL 36 via Core Engine