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Compound Detail

CHEMBL527112

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CCC(c1ccc(-c2ccc(F)cc2)cc1)n1ccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL527112
Phase Preclinical
Structure Type MOL
InChI Key KLKPPBLZHPPOIH-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
12
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
4.69
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17FN2
MW 280.35
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 6.46 6.46 345.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 70729.0 ng.hr.mL-1 Rattus norvegicus
CL 11.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 11728.2 nM Rattus norvegicus
T1/2 10.0 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
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 345.0 nM 6.46 Inhibition of human recombinant CYP17 expressed in Escherichia coli coexpressing... 18672868
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 345.0 nM 6.46 Inhibition of human CYP17 expressed in Escherichia coli coexpressed with cytochr... 18674917

Literature References

PubMed DOI Target Context # Activities
18674917 10.1016/j.bmc.2008.07.011 Rattus norvegicus 11
18672868 10.1021/jm800355c Steroid 17-alpha-hydroxylase/17,20 lyase 1
18672868 10.1021/jm800355c Cytochrome P450 11B2, mitochondrial 1
18672868 10.1021/jm800355c Cytochrome P450 3A4 1
18672868 10.1021/jm800355c Cytochrome P450 11B1, mitochondrial 1
18674917 10.1016/j.bmc.2008.07.011 Steroid 17-alpha-hydroxylase/17,20 lyase 1
18674917 10.1016/j.bmc.2008.07.011 Cytochrome P450 3A4 1
18674917 10.1016/j.bmc.2008.07.011 Cytochrome P450 1A2 1
18674917 10.1016/j.bmc.2008.07.011 Cytochrome P450 2B6 1
18674917 10.1016/j.bmc.2008.07.011 Cytochrome P450 2D6 1
18674917 10.1016/j.bmc.2008.07.011 Cytochrome P450 11B1, mitochondrial 1
18674917 10.1016/j.bmc.2008.07.011 Cytochrome P450 11B2, mitochondrial 1

Data from ChEMBL 36 via Core Engine