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Compound Detail

CHEMBL5290029

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Nc1ncncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290029
Phase Preclinical
Structure Type MOL
InChI Key OEVSKJAZBGCGII-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
11
PK Parameters
13
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
2.60
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11FN6
MW 306.30
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.64

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3779754
 IC50 8.7 8.285 2.0 4
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 8.1 7.615 8.0 4
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 5.58 5.58 2611.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.44 4.44 36000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7963.8 ng.hr.mL-1 Macaca fascicularis
CL 2.8 mL.min-1.kg-1 Macaca fascicularis
Cmax 1550.0 nM Macaca fascicularis
F 100.0 % Macaca fascicularis
T1/2 2.0 hr Homo sapiens
T1/2 1.2 hr Rattus norvegicus
T1/2 0.5833 hr Mus musculus
T1/2 0.7667 hr Canis lupus familiaris
T1/2 2.0 hr Macaca fascicularis
T1/2 16.0 hr Macaca fascicularis
Tmax 1.0 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 2.0 nM 8.7 Inhibition of cynomolgus monkey CYP17A1 36031020
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 2.0 nM 8.7 Inhibition of cynomolgus monkey adrenal gland CYP17A1 36031020
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 6.0 nM 8.22 Inhibition of cynomolgus monkey CYP17A1 lyase activity 36031020
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 8.0 nM 8.1 Inhibition of human CYP17A1 lyase activity 36031020
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 16.0 nM 7.8 Inhibition of human CYP17A1 36031020
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 30.0 nM 7.52 Inhibition of cynomolgus monkey CYP17A1 hydroxylase activity 36031020
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 30.0 nM 7.52 Inhibition of human adrenal gland CYP17A1 36031020
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 91.0 nM 7.04 Inhibition of human CYP17A1 hydroxylase activity 36031020
Cytochrome P450 11B1, mitochondrial IC50 = 2611.0 nM 5.58 Inhibition of human CYP11B1 36031020
Cytochrome P450 3A4 IC50 = 36000.0 nM 4.44 Inhibition of recombinant human CYP3A4 36031020

Literature References

PubMed DOI Target Context # Activities
36031020 10.1016/j.bmcl.2022.128951 ADMET 18
36031020 10.1016/j.bmcl.2022.128951 Steroid 17-alpha-hydroxylase/17,20 lyase 17
36031020 10.1016/j.bmcl.2022.128951 Cytochrome P450 3A4 3
36031020 10.1016/j.bmcl.2022.128951 Cytochrome P450 1A2 2
36031020 10.1016/j.bmcl.2022.128951 Unchecked 2
36031020 10.1016/j.bmcl.2022.128951 Steroid 21-hydroxylase 1
36031020 10.1016/j.bmcl.2022.128951 Cytochrome P450 11B1, mitochondrial 1
36031020 10.1016/j.bmcl.2022.128951 Nuclear receptor subfamily 1 group I member 2 1
36031020 10.1016/j.bmcl.2022.128951 Cytochrome P450 2C19 1
36031020 10.1016/j.bmcl.2022.128951 Cytochrome P450 2C9 1
36031020 10.1016/j.bmcl.2022.128951 Cytochrome P450 2D6 1
36031020 10.1016/j.bmcl.2022.128951 Cytochrome P450 2C8 1
36031020 10.1016/j.bmcl.2022.128951 Cytochrome P450 2B6 1

Data from ChEMBL 36 via Core Engine