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Compound Detail

CHEMBL117465

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CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117465
Phase Preclinical
Structure Type MOL
InChI Key POQODJWQWWICOY-UHFFFAOYSA-N
2
Targets
9
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
4.97
ALogP
2
HBA
1
HBD
35.8
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 C19H17FN2
MW 292.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.76

Activity Summary

IC50 5 meas. best 7.52
Ki 3 meas. best 8.0
EC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 Ki 8.0 8.0 10.0 3
Progesterone receptor
CHEMBL208
 IC50 7.52 7.475 30.0 4
Androgen receptor
CHEMBL1871
 IC50 6.68 6.68 210.0 1
Progesterone receptor
CHEMBL208
 EC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor Ki = 10.0 nM 8.0 Binding affinity against human progesterone receptor (hPR) in a competitive bind... 10743938
Progesterone receptor Ki = 10.0 nM 8.0 Binding affinity against Baculovirus-Expressed hPR-A 9719599
Progesterone receptor Ki = 10.0 nM 8.0 Displacement of [3H]progesterone from Progesterone receptor 16821785
Progesterone receptor IC50 = 30.0 nM 7.52 Antagonist activity against human progesterone receptor (hPR) expressed in CV-1 ... 10743938
Progesterone receptor IC50 = 30.0 nM 7.52 In vitro antagonist activity against human progesterone receptor isoform B(hPR-B... 9719599
Progesterone receptor IC50 = 37.0 nM 7.43 Antagonist activity against human progesterone receptor (hPR) in T47D human brea... 10743938
Progesterone receptor IC50 = 37.0 nM 7.43 Antagonistic activity against Progesterone receptor (PR) in transcriptional acti... 11859003
Androgen receptor IC50 = 210.0 nM 6.68 Cross-reactivity as binding to human androgen receptor (hAR) 10743938
Progesterone receptor EC50 = 2200.0 nM 5.66 Human progesterone receptor (hPR) agonist activity in T47D human breast cancer c... 10743938

Literature References

PubMed DOI Target Context # Activities
10743938 10.1016/s0960-894x(00)00011-1 Progesterone receptor 9
9719599 10.1021/jm9801915 Progesterone receptor 3
10743938 10.1016/s0960-894x(00)00011-1 Androgen receptor 2
10743938 10.1016/s0960-894x(00)00011-1 Glucocorticoid receptor 2
10743938 10.1016/s0960-894x(00)00011-1 Estrogen receptor 2
10743938 10.1016/s0960-894x(00)00011-1 Mineralocorticoid receptor 2
9719599 10.1021/jm9801915 Androgen receptor 2
9719599 10.1021/jm9801915 Estrogen receptor 2
9719599 10.1021/jm9801915 Glucocorticoid receptor 2
9719599 10.1021/jm9801915 Mineralocorticoid receptor 2
11859003 10.1016/s0960-894x(02)00025-2 Progesterone receptor 1
16821785 10.1021/jm060234e Progesterone receptor 1

Data from ChEMBL 36 via Core Engine