Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL294361

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2c(c1)C1C(CC2)C1c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294361
Phase Preclinical
Structure Type MOL
InChI Key XPZLSAZRILMQEG-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
3.53
ALogP
2
HBA
0
HBD
22.1
PSA (Ų)
0.81
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 C17H17NO
MW 251.33
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.36

Activity Summary

IC50 14 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 7.52 6.6671 30.0 7
Aromatase
CHEMBL3859
 IC50 6.58 6.58 265.0 1
Cytochrome P450 11B2, mitochondrial
CHEMBL3237
 IC50 5.22 5.0133 6000.0 3
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 4.52 4.22 30000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 30.0 nM 7.52 Inhibition of Human placental Cytochrome P450 19A1 7783141
Aromatase IC50 = 30.0 nM 7.52 Inhibition of human placental aromatase 26301554
Aromatase IC50 = 61.0 nM 7.21 Inhibition of Human placental Cytochrome P450 19A1 7783141
Aromatase IC50 = 61.0 nM 7.21 Inhibition of human placental microsome CYP19 20413308
Aromatase IC50 = 60.95 nM 7.21 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580
Aromatase IC50 = 265.0 nM 6.58 In vitro inhibition of rat ovarian microsomal Cytochrome P450 19A1 7783141
Cytochrome P450 11B2, mitochondrial IC50 = 6000.0 nM 5.22 In vitro inhibition of ACTH-stimulated aldosterone biosynthesis in rat adrenal s... 7783141
Aromatase IC50 = 10000.0 nM 5.0 Inhibition of Human placental Cytochrome P450 19A1 7783141
Cytochrome P450 11B2, mitochondrial IC50 = 10000.0 nM 5.0 In vitro inhibition of ACTH-stimulated aldosterone biosynthesis in rat adrenal s... 7783141
Aromatase IC50 = 10000.0 nM 5.0 Inhibition of human placental aromatase 26301554
Cytochrome P450 11B2, mitochondrial IC50 = 15000.0 nM 4.82 In vitro inhibition of ACTH-stimulated aldosterone biosynthesis in rat adrenal s... 7783141
Cytochrome P450 11B1, mitochondrial IC50 = 30000.0 nM 4.52 In vitro inhibition of ACTH-stimulated corticosterone biosynthesis in rat adrena... 7783141
Cytochrome P450 11B1, mitochondrial IC50 = 75000.0 nM 4.12 In vitro inhibition of ACTH-stimulated corticosterone biosynthesis in rat adrena... 7783141
Cytochrome P450 11B1, mitochondrial IC50 = 95000.0 nM 4.02 In vitro inhibition of ACTH-stimulated corticosterone biosynthesis in rat adrena... 7783141

Literature References

PubMed DOI Target Context # Activities
7783141 10.1021/jm00012a009 Rattus norvegicus 16
7783141 10.1021/jm00012a009 Aromatase 12
7783141 10.1021/jm00012a009 Cytochrome P450 11B2, mitochondrial 4
7783141 10.1021/jm00012a009 Steroid 17-alpha-hydroxylase/17,20 lyase 3
7783141 10.1021/jm00012a009 Cytochrome P450 11B1, mitochondrial 3
26301554 10.1016/j.ejmech.2015.08.010 Aromatase 2
20413308 10.1016/j.bmcl.2010.03.113 Aromatase 1
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine