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Compound Detail

CHEMBL1765205

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O=C1CCc2cc(-c3cccnc3)cc3c2N1CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765205
Phase Preclinical
Structure Type MOL
InChI Key ALGJKWNHKLTCIT-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
2.58
ALogP
2
HBA
0
HBD
33.2
PSA (Ų)
0.78
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 C16H14N2O
MW 250.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.11

Activity Summary

IC50 6 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 8.96 8.96 1.1 3
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.15 6.15 715.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.15 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 1.1 nM 8.96 Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conve... 21384875
Cytochrome P450 11B2, mitochondrial IC50 = 1.1 nM 8.96 Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23281812
Cytochrome P450 11B2, mitochondrial IC50 = 1.1 nM 8.96 Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycortico... 24899257
Cytochrome P450 11B1, mitochondrial IC50 = 715.0 nM 6.15 Inhibition of human CYP11B1 expressed in hamster V79 MZh cells assessed as conve... 21384875
Cytochrome P450 11B1, mitochondrial IC50 = 715.0 nM 6.15 Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23281812
Cytochrome P450 11B1, mitochondrial IC50 = 715.0 nM 6.15 Inhibition of human CYP11B1 expressed in hamster V79MZh cells using deoxycortico... 24899257

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
24899257 10.1021/jm500140c Liver microsome 1
24899257 10.1021/jm500140c Unchecked 1
24899257 10.1021/jm500140c Cytochrome P450 11B1, mitochondrial 1
24899257 10.1021/jm500140c Cytochrome P450 11B2, mitochondrial 1
23281812 10.1021/jm301408t Cytochrome P450 11B1, mitochondrial 1
23281812 10.1021/jm301408t Cytochrome P450 11B2, mitochondrial 1
23281812 10.1021/jm301408t Unchecked 1
23281812 10.1021/jm301408t Steroid 17-alpha-hydroxylase/17,20 lyase 1
23281812 10.1021/jm301408t Aromatase 1
21384875 10.1021/jm101470k Aromatase 1
21384875 10.1021/jm101470k Steroid 17-alpha-hydroxylase/17,20 lyase 1
21384875 10.1021/jm101470k Unchecked 1
21384875 10.1021/jm101470k Cytochrome P450 11B1, mitochondrial 1

Data from ChEMBL 36 via Core Engine