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Compound Detail

CHEMBL3819041

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Cc1c(C(C)(O)C(F)(F)F)ccc(C#N)c1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819041
Phase Preclinical
Structure Type MOL
InChI Key RPRIQIQXZRSMBO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

297.2
MW (Da)
3.66
ALogP
2
HBA
1
HBD
44.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9F6NO
MW 297.20
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.63

Activity Summary

EC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 8.4 8.4 4.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 3.981 nM 8.4 Modulation of human androgen receptor expressed in African green monkey CV1 cell... 26819671
Androgen receptor EC50 = 3.98 nM 8.4 Modulation of Androgen receptor (unknown origin) 35063736

Literature References

PubMed DOI Target Context # Activities
26819671 10.1021/acsmedchemlett.5b00377 Androgen receptor 1
35063736 10.1016/j.ejmech.2022.114119 Androgen receptor 1

Data from ChEMBL 36 via Core Engine