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Compound Detail

CHEMBL362968

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COc1ccc2cc(-c3cccnc3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362968
Phase Preclinical
Structure Type MOL
InChI Key DCVWYSMRLGKIJB-UHFFFAOYSA-N
4
Targets
23
Activities
1
Assay Types
4
PK Parameters
18
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
3.91
ALogP
2
HBA
0
HBD
22.1
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 C16H13NO
MW 235.29
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.68

Activity Summary

IC50 23 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 8.22 7.6842 6.0 12
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.24 5.9017 574.0 6
Aromatase
CHEMBL1978
 IC50 6.23 6.2267 586.0 3
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 6.18 6.18 667.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1544.0 ng.hr.mL-1 Rattus norvegicus
Cmax 943.52 nM Rattus norvegicus
T1/2 5.4 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 6.0 nM 8.22 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 6.0 nM 8.22 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 6.0 nM 8.22 Inhibitory concentration against human cytochrome P450 11B2 expressed in fission... 16220979
Cytochrome P450 11B2, mitochondrial IC50 = 6.2 nM 8.21 Inhibitory concentration against human cytochrome P450 11B2 expressing in V79 MZ... 16220979
Cytochrome P450 11B2, mitochondrial IC50 = 6.2 nM 8.21 Inhibition of human CYP11B2 expressed in hamster V79 MZh cells 18672861
Cytochrome P450 11B2, mitochondrial IC50 = 6.2 nM 8.21 Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 M... 18763754
Cytochrome P450 11B2, mitochondrial IC50 = 6.2 nM 8.21 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 6.2 nM 8.21 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 100.1 nM 7.0 In Vitro Inhibition Assay: A suspension of fission yeast (S. pombe PE1) with a c... -
Cytochrome P450 11B2, mitochondrial IC50 = 100.1 nM 7.0 In Vitro Inhibition Assay: A suspension of fission yeast (S. pombe PE1) with a c... -
Cytochrome P450 11B2, mitochondrial IC50 = 558.5 nM 6.25 In Vitro Inhibition Assay: A suspension of fission yeast (S. pombe PE1) with a c... -
Cytochrome P450 11B2, mitochondrial IC50 = 558.5 nM 6.25 In Vitro Inhibition Assay: A suspension of fission yeast (S. pombe PE1) with a c... -
Cytochrome P450 11B1, mitochondrial IC50 = 574.0 nM 6.24 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B1, mitochondrial IC50 = 574.0 nM 6.24 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Aromatase IC50 = 586.0 nM 6.23 Inhibitory concentration against human placental cytochrome P450 19A1 using [1-b... 16220979
Aromatase IC50 = 586.0 nM 6.23 CYP19 Inhibition Assay: The enzyme was obtained from the microsome fraction of f... -
Aromatase IC50 = 600.0 nM 6.22 Inhibition of human placental CYP19 19049427
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 667.0 nM 6.18 Inhibitory concentration against recombinant human cytochrome P450 17A1 using pr... 16220979
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 667.0 nM 6.18 CYP17 Inhibition Assay: A solution of 6.25 nmol of progesterone (in 5 μl of MeOH... -
Cytochrome P450 11B1, mitochondrial IC50 = 1577.0 nM 5.8 Inhibitory concentration against human cytochrome P450 11B1 expressed in fission... 16220979

Literature References

PubMed DOI Target Context # Activities
18672861 10.1021/jm800377h Rattus norvegicus 10
16220979 10.1021/jm0503704 Cytochrome P450 11B2, mitochondrial 3
19049427 10.1021/jm800888q Cytochrome P450 1A2 2
16220979 10.1021/jm0503704 Steroid 17-alpha-hydroxylase/17,20 lyase 2
18763754 10.1021/jm800683c Cytochrome P450 11B2, mitochondrial 2
18672861 10.1021/jm800377h Unchecked 1
19049427 10.1021/jm800888q Aromatase 1
19049427 10.1021/jm800888q Steroid 17-alpha-hydroxylase/17,20 lyase 1
18763754 10.1021/jm800683c Unchecked 1
18763754 10.1021/jm800683c Cytochrome P450 11B1, mitochondrial 1
18672861 10.1021/jm800377h Cytochrome P450 1A2 1
18672861 10.1021/jm800377h Cytochrome P450 11B1, mitochondrial 1
18672861 10.1021/jm800377h Cytochrome P450 11B2, mitochondrial 1
16220979 10.1021/jm0503704 No relevant target 1
16220979 10.1021/jm0503704 Unchecked 1
16220979 10.1021/jm0503704 Aromatase 1
16220979 10.1021/jm0503704 Cytochrome P450 11B1, mitochondrial 1
16220979 10.1021/jm0503704 Caco-2 1

Data from ChEMBL 36 via Core Engine