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Compound Detail

CHEMBL349822

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N#Cc1ccc(Cn2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL349822
Phase Preclinical
Structure Type MOL
InChI Key LUSFCTSUDCCYLQ-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

183.2
MW (Da)
1.80
ALogP
3
HBA
0
HBD
41.6
PSA (Ų)
0.71
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 C11H9N3
MW 183.21
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -2.15

Activity Summary

IC50 10 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 8.15 6.9625 7.0 4
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.43 6.43 368.0 2
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 6.43 6.43 371.5 2
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL4430
 IC50 5.12 4.755 7670.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 7.0 nM 8.15 Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate ... 21703734
Aromatase IC50 = 15.0 nM 7.82 In vitro inhibition of cytochrome P450 19A1 1825337
Cytochrome P450 11B1, mitochondrial IC50 = 368.0 nM 6.43 Inhibition of human CYP11B1 expressed in chinese hamster V79 cells 20121113
Cytochrome P450 11B2, mitochondrial IC50 = 372.0 nM 6.43 Inhibition of human CYP11B2 expressed in chinese hamster V79 cells 20121113
Cytochrome P450 11B1, mitochondrial IC50 = 371.54 nM 6.43 Inhibition of human CYP11B1 expressed in chinese hamster V79 cells 20121113
Cytochrome P450 11B2, mitochondrial IC50 = 371.54 nM 6.43 Inhibition of human CYP11B2 expressed in chinese hamster V79 cells 20121113
Aromatase IC50 = 1096.48 nM 5.96 Inhibition of human placental microsome CYP19 16279787
Aromatase IC50 = 1200.0 nM 5.92 Inhibition of aromatase 19608417
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 7670.0 nM 5.12 Inhibition of rat microsomal 17,20-lyase component of P450-17alpha 16750362
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 40260.0 nM 4.39 Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha 16750362

Literature References

PubMed DOI Target Context # Activities
16750362 10.1016/j.bmcl.2006.05.070 Steroid 17-alpha-hydroxylase/17,20 lyase 2
20121113 10.1021/jm901356d Cytochrome P450 11B1, mitochondrial 2
20121113 10.1021/jm901356d Cytochrome P450 11B2, mitochondrial 2
1825337 10.1021/jm00106a038 Aromatase 1
16279787 10.1021/jm058042r Aromatase 1
19608417 10.1016/j.bmcl.2009.06.070 Aromatase 1
20121113 10.1021/jm901356d Unchecked 1
21703734 10.1016/j.ejmech.2011.05.074 Aromatase 1

Data from ChEMBL 36 via Core Engine