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Compound Detail

CHEMBL446083

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CN1C(=O)CCc2cc(-c3cccnc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446083
Phase Preclinical
Structure Type MOL
InChI Key WIUTZMQRXHUOSJ-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
4
PK Parameters
17
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
2.66
ALogP
2
HBA
0
HBD
33.2
PSA (Ų)
0.76
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 C15H14N2O
MW 238.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.12

Activity Summary

IC50 11 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 8.59 8.59 2.6 2
Unchecked
CHEMBL612545
 IC50 8.4 7.2 4.0 2
Aromatase
CHEMBL1978
 IC50 7.0 6.685 100.0 2
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 6.5 6.5 316.2 1
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.13 6.13 742.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.75 5.75 1790.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 659.0 ng.hr.mL-1 Rattus norvegicus
Cmax 360.9 nM Rattus norvegicus
T1/2 2.3 hr Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 2.6 nM 8.59 Inhibition of human CYP11B2 expressed in hamster V79 MZh cells 19049427
Cytochrome P450 11B2, mitochondrial IC50 = 2.6 nM 8.59 Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conve... 21384875
Unchecked IC50 = 3.981 nM 8.4 Inhibition of cynomolgus monkey adrenal mitochondrial CYP11B2 using corticostero... 29254646
Aromatase IC50 = 100.0 nM 7.0 Inhibition of CYP19A1 (unknown origin) 29254646
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 316.23 nM 6.5 Inhibition of CYP17A1 (unknown origin) 29254646
Aromatase IC50 = 426.0 nM 6.37 Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendion... 22861193
Cytochrome P450 11B1, mitochondrial IC50 = 742.0 nM 6.13 Inhibition of human CYP11B1 expressed in hamster V79 MZh cells 19049427
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of cynomolgus monkey adrenal mitochondrial CYP11B1 using 11-deoxycort... 29254646
Cytochrome P450 1A2 IC50 = 1790.0 nM 5.75 Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect ... 19049427

Literature References

PubMed DOI Target Context # Activities
19049427 10.1021/jm800888q Rattus norvegicus 4
29254646 10.1016/j.bmcl.2017.12.015 Unchecked 3
19049427 10.1021/jm800888q Cytochrome P450 1A2 2
19049427 10.1021/jm800888q Cytochrome P450 11B2, mitochondrial 2
19049427 10.1021/jm800888q Cytochrome P450 2C19 1
29254646 10.1016/j.bmcl.2017.12.015 Aromatase 1
29254646 10.1016/j.bmcl.2017.12.015 Steroid 17-alpha-hydroxylase/17,20 lyase 1
22861193 10.1021/jm3004637 Aromatase 1
21384875 10.1021/jm101470k Cytochrome P450 11B2, mitochondrial 1
19049427 10.1021/jm800888q Cytochrome P450 3A4 1
19049427 10.1021/jm800888q Cytochrome P450 2D6 1
19049427 10.1021/jm800888q Cytochrome P450 2C9 1
19049427 10.1021/jm800888q Cytochrome P450 2B6 1
19049427 10.1021/jm800888q Aromatase 1
19049427 10.1021/jm800888q Steroid 17-alpha-hydroxylase/17,20 lyase 1
19049427 10.1021/jm800888q Unchecked 1
19049427 10.1021/jm800888q Cytochrome P450 11B1, mitochondrial 1

Data from ChEMBL 36 via Core Engine