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Compound Detail

CHEMBL206351

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COc1ccc2c(c1)CCC(c1cccnc1)=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206351
Phase Preclinical
Structure Type MOL
InChI Key WUTGTMFGCHNUET-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
3.58
ALogP
2
HBA
0
HBD
22.1
PSA (Ų)
0.80
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 C16H15NO
MW 237.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.10

Activity Summary

IC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 8.7 8.695 2.0 4
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.67 6.3833 213.0 3
Aromatase
CHEMBL1978
 IC50 6.09 6.09 814.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.117 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 2.0 nM 8.7 Inhibition of human CYP11B2 expressed in V79 11B2 cells 16570918
Cytochrome P450 11B2, mitochondrial IC50 = 2.0 nM 8.7 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 2.0 nM 8.7 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 2.1 nM 8.68 Inhibition of human CYP11B2 expressed in hamster V79 MZh cells 18672861
Cytochrome P450 11B1, mitochondrial IC50 = 213.0 nM 6.67 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B1, mitochondrial IC50 = 578.0 nM 6.24 Inhibition of human CYP11B1 expressed in V79 11B1 cells 16570918
Cytochrome P450 11B1, mitochondrial IC50 = 578.0 nM 6.24 Inhibition of human CYP11B1 expressed in hamster V79 MZh cells 18672861
Aromatase IC50 = 814.0 nM 6.09 Inhibition of human placental CYP19 16570918
Aromatase IC50 = 814.0 nM 6.09 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 Cytochrome P450 11B1, mitochondrial 1
16570918 10.1021/jm060055x Aromatase 1
16570918 10.1021/jm060055x Steroid 17-alpha-hydroxylase/17,20 lyase 1
16570918 10.1021/jm060055x Unchecked 1
16570918 10.1021/jm060055x Caco-2 1
16570918 10.1021/jm060055x Liver microsomes 1
18672861 10.1021/jm800377h Cytochrome P450 11B2, mitochondrial 1
18672861 10.1021/jm800377h Cytochrome P450 11B1, mitochondrial 1
18672861 10.1021/jm800377h Unchecked 1
18672861 10.1021/jm800377h Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine