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Compound Detail

CHEMBL1765221

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O=C1CCc2cc(-c3cncc(-c4cccc(F)c4)c3)cc3c2N1CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765221
Phase Preclinical
Structure Type MOL
InChI Key UKUOETGDKYUHAS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
4.39
ALogP
2
HBA
0
HBD
33.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17FN2O
MW 344.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 8.85 8.85 1.4 1
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.31 6.31 490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 1.4 nM 8.85 Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conve... 21384875
Cytochrome P450 11B1, mitochondrial IC50 = 490.0 nM 6.31 Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conve... 21384875

Literature References

PubMed DOI Target Context # Activities
21384875 10.1021/jm101470k Cytochrome P450 11B2, mitochondrial 2
21384875 10.1021/jm101470k Cytochrome P450 3A4 2
21384875 10.1021/jm101470k Cytochrome P450 2D6 2
21384875 10.1021/jm101470k Cytochrome P450 2C19 2
21384875 10.1021/jm101470k Cytochrome P450 2C9 2
21384875 10.1021/jm101470k Cytochrome P450 2B6 2
21384875 10.1021/jm101470k Cytochrome P450 1A2 2
21384875 10.1021/jm101470k Cytochrome P450 11B1, mitochondrial 1
21384875 10.1021/jm101470k Unchecked 1
21384875 10.1021/jm101470k Steroid 17-alpha-hydroxylase/17,20 lyase 1
21384875 10.1021/jm101470k Aromatase 1

Data from ChEMBL 36 via Core Engine