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Compound Detail

CHEMBL6874

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CC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6874
Phase Preclinical
Structure Type MOL
InChI Key LCTXHPZYTFNYEN-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
4.10
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15F3N2O
MW 296.29
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.53

Activity Summary

IC50 5 meas. best 7.57
Ki 4 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 7.58 7.58 26.0 4
Androgen receptor
CHEMBL1871
 IC50 7.57 7.57 27.0 4
Progesterone receptor
CHEMBL208
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 26.0 nM 7.58 Binding affinity for human androgen receptor in transiently-transfected COS-1 ce... 9484511
Androgen receptor Ki = 26.0 nM 7.58 Binding affinity towards human androgen receptor (hAR), using dihydrotestosteron... 10230629
Androgen receptor Ki = 26.0 nM 7.58 Binding affinity for human androgen receptor transfected into mammalian COS-1 ce... 10743937
Androgen receptor Ki = 26.0 nM 7.58 Inhibition of human androgen receptor 29400967
Androgen receptor IC50 = 27.0 nM 7.57 Antagonistic activity against human androgen receptor (hAR) in co-transfected CV... 9484511
Androgen receptor IC50 = 27.0 nM 7.57 Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 ce... 10230629
Androgen receptor IC50 = 27.0 nM 7.57 Inhibitory concentration against human androgen receptor (AR) dependent transcri... 10743937
Androgen receptor IC50 = 27.0 nM 7.57 Inhibition of human androgen receptor 29400967
Progesterone receptor IC50 = 330.0 nM 6.48 Antagonistic activity against human progesterone receptor B (hPR-B) in co-transf... 9484511

Literature References

PubMed DOI Target Context # Activities
10230629 10.1016/s0960-894x(99)00119-5 Androgen receptor 5
9484511 10.1021/jm970699s Androgen receptor 3
10743937 10.1016/s0960-894x(00)00010-x Androgen receptor 3
29400967 10.1021/acs.jmedchem.7b01788 Androgen receptor 3
9484511 10.1021/jm970699s Progesterone receptor 2
15239655 10.1021/jm0499007 Androgen receptor 1

Data from ChEMBL 36 via Core Engine