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Compound Detail

CHEMBL560647

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CC(C)CC(c1nncn1C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560647
Phase Preclinical
Structure Type MOL
InChI Key BRHIZRZGCPKLJC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
6.15
ALogP
5
HBA
0
HBD
57.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClF3N5
MW 461.92
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.84

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 IC50 6.4 6.4 398.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor IC50 = 398.0 nM 6.4 Binding affinity to progesterone receptor ligand binding domain by fluorimetric ... 19376703
Cytochrome P450 2C19 IC50 = 1500.0 nM 5.82 Inhibition of CYP2C19 19376703

Literature References

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

Data from ChEMBL 36 via Core Engine