Compound Detail

CHEMBL53068

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C1=C(Cn2ccnc2)c2cccnc2CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL53068
Phase	Preclinical
Structure Type	MOL
InChI Key	DVAOHPCQHIOCSM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

211.3

MW (Da)

2.31

ALogP

HBA

HBD

30.7

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	IC50	6.77	6.5325	169.8	4
Thromboxane-A synthase CHEMBL1835	IC50	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	IC50	=	170.0	nM	6.77	50% in vitro inhibitory concentration against Cytochrome P450 19A1 from human pl...	10794700
Aromatase	IC50	=	170.0	nM	6.77	Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to...	19072235
Aromatase	IC50	=	169.82	nM	6.77	Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo...	28622580
Thromboxane-A synthase	IC50	=	1500.0	nM	5.82	50% in vitro inhibitory concentration against Thromboxane-A synthase from human ...	10794700
Aromatase	IC50	=	1500.0	nM	5.82	Inhibition of aromatase	18357974

PubMed	DOI	Target Context	# Activities
10794700	10.1021/jm991180u	Thromboxane-A synthase	1
10794700	10.1021/jm991180u	Aromatase	1
10794700	10.1021/jm991180u	Steroid 17-alpha-hydroxylase/17,20 lyase	1
18357974	10.1021/jm701314u	Aromatase	1
19072235	10.1021/jm800945c	Aromatase	1
28622580	10.1016/j.ejmech.2017.05.041	Aromatase	1

Data from ChEMBL 36 via Core Engine