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Compound Detail

CHEMBL206283

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CC1=C(c2cccnc2)CCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206283
Phase Preclinical
Structure Type MOL
InChI Key WBEMJRFRGOAAJI-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
3.96
ALogP
1
HBA
0
HBD
12.9
PSA (Ų)
0.71
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 C16H15N
MW 221.30
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.25

Activity Summary

IC50 9 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 8.15 8.15 7.0 3
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 5.96 5.96 1085.0 2
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 5.9 5.9 1268.0 2
Aromatase
CHEMBL1978
 IC50 5.22 5.22 6045.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 7.0 nM 8.15 Inhibition of human CYP11B2 expressed in V79 11B2 cells 16570918
Cytochrome P450 11B2, mitochondrial IC50 = 7.0 nM 8.15 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 7.0 nM 8.15 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 1085.0 nM 5.96 Inhibition of human CYP17 expressed in Escherichia coli 16570918
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 1085.0 nM 5.96 CYP17 Inhibition Assay: A solution of 6.25 nmol of progesterone (in 5 μl of MeOH... -
Cytochrome P450 11B1, mitochondrial IC50 = 1268.0 nM 5.9 Inhibition of human CYP11B1 expressed in V79 11B1 cells 16570918
Cytochrome P450 11B1, mitochondrial IC50 = 1268.0 nM 5.9 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Aromatase IC50 = 6045.0 nM 5.22 Inhibition of human placental CYP19 16570918
Aromatase IC50 = 6045.0 nM 5.22 CYP19 Inhibition Assay: The enzyme was obtained from the microsome fraction of f... -

Literature References

PubMed DOI Target Context # Activities
16570918 10.1021/jm060055x Cytochrome P450 11B2, mitochondrial 2
16570918 10.1021/jm060055x Steroid 17-alpha-hydroxylase/17,20 lyase 2
16570918 10.1021/jm060055x Cytochrome P450 11B1, mitochondrial 1
16570918 10.1021/jm060055x Aromatase 1
16570918 10.1021/jm060055x Unchecked 1
16570918 10.1021/jm060055x Caco-2 1

Data from ChEMBL 36 via Core Engine