Compound Detail

CHEMBL168636

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O=C1/C(=C/c2cccnc2)CCc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL168636
Phase	Preclinical
Structure Type	MOL
InChI Key	FQGOMCZTOHRVAC-GXDHUFHOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

235.3

MW (Da)

3.29

ALogP

HBA

HBD

30.0

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	IC50	5.04	5.04	9200.0	2
Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430	IC50	4.32	4.32	48000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	IC50	=	9200.0	nM	5.04	In vitro inhibitory activity against Cytochrome P450 19A1 using human placental ...	8632407
Aromatase	IC50	=	9204.5	nM	5.04	Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo...	28622580
Steroid 17-alpha-hydroxylase/17,20 lyase	IC50	=	48000.0	nM	4.32	In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using...	8632407

PubMed	DOI	Target Context	# Activities
8632407	10.1021/jm950377t	Aromatase	2
8632407	10.1021/jm950377t	Steroid 17-alpha-hydroxylase/17,20 lyase	1
8632407	10.1021/jm950377t	Cytochrome P450 11B2, mitochondrial	1
8632407	10.1021/jm950377t	Thromboxane-A synthase	1
34743062	10.1016/j.ejmech.2021.113964	A-431	1
28622580	10.1016/j.ejmech.2017.05.041	Aromatase	1

Data from ChEMBL 36 via Core Engine