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Compound Detail

CHEMBL121940

ACETOTHIOLUTAMIDE
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CC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121940
Name ACETOTHIOLUTAMIDE
Phase Preclinical
Structure Type MOL
InChI Key FEDHYHIWSREKGN-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
4.02
ALogP
5
HBA
3
HBD
102.2
PSA (Ų)
0.59
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 C20H18F3N3O3S
MW 437.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.30

Activity Summary

Ki 1 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL3072
 Ki 8.31 8.31 4.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 4.898 nM 8.31 Inhibition of [3H]mibolerone binding to cytosolic androgen receptor of rat ventr... 15715462

Literature References

PubMed DOI Target Context # Activities
19432422 10.1021/jm900280m Rattus norvegicus 2
15239655 10.1021/jm0499007 Androgen receptor 1
15715462 10.1021/jm0495879 Androgen receptor 1

Data from ChEMBL 36 via Core Engine