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Compound Detail

CHEMBL3099704

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N#Cc1ccc([C@H]2CCCCc3cncn32)c(-c2ccc(F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099704
Phase Preclinical
Structure Type MOL
InChI Key WHXOBXASPVNSAM-OAQYLSRUSA-N
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
4.88
ALogP
3
HBA
0
HBD
41.6
PSA (Ų)
0.67
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 C21H18FN3
MW 331.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.79

Activity Summary

IC50 5 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 9.52 9.52 0.3 1
Cytochrome P450 11B1, mitochondrial
CHEMBL4970
 IC50 9.52 9.52 0.3 1
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 9.4 9.2 0.4 2
Cytochrome P450 11B2, mitochondrial
CHEMBL3237
 IC50 9.0 9.0 1.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 1.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B1, mitochondrial IC50 = 0.3 nM 9.52 Inhibition of rat recombinant CYP11B1 using 11-deoxycortisol as substrate by cel... 24900631
Cytochrome P450 11B1, mitochondrial IC50 = 0.3 nM 9.52 Inhibition of human recombinant CYP11B1 using 11-deoxycortisol as substrate by c... 24900631
Cytochrome P450 11B2, mitochondrial IC50 = 0.4 nM 9.4 Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrat... 24900631
Cytochrome P450 11B2, mitochondrial IC50 = 1.0 nM 9.0 Inhibition of rat recombinant CYP11B2 using 11-deoxycorticosterone as substrate ... 24900631
Cytochrome P450 11B2, mitochondrial IC50 = 1.0 nM 9.0 Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiote... 24900631

Literature References

PubMed DOI Target Context # Activities
24900631 10.1021/ml400324c Rattus norvegicus 3
24900631 10.1021/ml400324c Cytochrome P450 11B2, mitochondrial 3
24900631 10.1021/ml400324c Cytochrome P450 11B1, mitochondrial 2

Data from ChEMBL 36 via Core Engine