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Compound Detail

CHEMBL2417553

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Cc1cncc(Cc2ccc(-c3ccccc3)nc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2417553
Phase Preclinical
Structure Type MOL
InChI Key FLLIVPRKOUZFTG-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
5
PK Parameters
15
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
4.04
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2
MW 260.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.65

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 8.7 8.7 2.0 2
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 7.48 7.48 33.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.96 5.96 1100.0 1
Cytochrome P450 11B1, mitochondrial
CHEMBL4970
 IC50 5.61 5.61 2440.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.5 hr Homo sapiens
T1/2 2.5 hr Rattus norvegicus
T1/2 2.5 hr Homo sapiens
T1/2 0.2667 hr Rattus norvegicus
T1/2 0.2667 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B1, mitochondrial IC50 = 2.0 nM 8.7 Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23869452
Cytochrome P450 11B1, mitochondrial IC50 = 2.0 nM 8.7 Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11... 25874338
Cytochrome P450 11B2, mitochondrial IC50 = 33.0 nM 7.48 Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23869452
Cytochrome P450 11B2, mitochondrial IC50 = 33.0 nM 7.48 Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11... 25874338
Cytochrome P450 3A4 IC50 = 1100.0 nM 5.96 Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy trifluoromethylcoumarin ... 23869452
Cytochrome P450 11B1, mitochondrial IC50 = 2440.0 nM 5.61 Inhibition of rat CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-de... 23869452
Cytochrome P450 11B1, mitochondrial IC50 = 2440.0 nM 5.61 Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-d... 25874338

Literature References

PubMed DOI Target Context # Activities
23869452 10.1021/jm400240r Cytochrome P450 11B1, mitochondrial 3
23869452 10.1021/jm400240r Plasma 2
23869452 10.1021/jm400240r Liver 2
23869452 10.1021/jm400240r Unchecked 2
25874338 10.1016/j.ejmech.2015.04.013 Cytochrome P450 11B1, mitochondrial 2
23869452 10.1021/jm400240r HEK293 1
23869452 10.1021/jm400240r Cytochrome P450 3A4 1
23869452 10.1021/jm400240r Cytochrome P450 2A6 1
23869452 10.1021/jm400240r Aromatase 1
23869452 10.1021/jm400240r Steroid 17-alpha-hydroxylase/17,20 lyase 1
23869452 10.1021/jm400240r Cytochrome P450 11B2, mitochondrial 1
25874338 10.1016/j.ejmech.2015.04.013 Cytochrome P450 11B2, mitochondrial 1
25874338 10.1016/j.ejmech.2015.04.013 Aromatase 1
25874338 10.1016/j.ejmech.2015.04.013 Unchecked 1
28570067 10.1021/acs.jmedchem.7b00437 Liver 1

Data from ChEMBL 36 via Core Engine