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Compound Detail

CHEMBL550170

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Cc1cc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550170
Phase Preclinical
Structure Type MOL
InChI Key MWUDMNDCUJFTIP-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

386.3
MW (Da)
5.93
ALogP
4
HBA
0
HBD
53.1
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17Cl2N3O
MW 386.28
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.83

Activity Summary

EC50 1 meas. best 6.57
IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 IC50 7.7 7.7 20.0 1
Progesterone receptor
CHEMBL208
 EC50 6.57 6.57 272.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor IC50 = 20.0 nM 7.7 Binding affinity to progesterone receptor ligand binding domain by fluorimetric ... 19376703
Progesterone receptor EC50 = 272.0 nM 6.57 Agonist activity at progesterone receptor in human T47D cells by alkaline phosph... 19376703

Literature References

PubMed DOI Target Context # Activities
19376703 10.1016/j.bmcl.2009.03.146 Progesterone receptor 3
19376703 10.1016/j.bmcl.2009.03.146 Unchecked 1
19376703 10.1016/j.bmcl.2009.03.146 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine