Compound Detail

CHEMBL188664

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O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccccc3)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL188664
Phase	Preclinical
Structure Type	MOL
InChI Key	LETKTNKPQWCFSX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.6

MW (Da)

6.73

ALogP

HBA

HBD

52.3

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.68

Ki 2 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	IC50	6.68	6.68	209.9	4
Aromatase CHEMBL1978	Ki	6.66	6.66	220.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	IC50	=	210.0	nM	6.68	Inhibitory concentration against human placental aromatase	15267241
Aromatase	IC50	=	210.0	nM	6.68	Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to...	19072235
Aromatase	IC50	=	210.0	nM	6.68	Inhibition of human placental microsome aromatase using [1beta[3H]]androst-4-ene...	31129450
Aromatase	IC50	=	209.89	nM	6.68	Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo...	28622580
Aromatase	Ki	=	220.0	nM	6.66	Apparent Ki against human aromatase	15267241
Aromatase	Ki	=	220.0	nM	6.66	Inhibition of human placental microsome aromatase using [1beta[3H]]androst-4-ene...	31129450

PubMed	DOI	Target Context	# Activities
15267241	10.1021/jm0306024	Aromatase	5
31129450	10.1016/j.ejmech.2019.05.023	Aromatase	2
19072235	10.1021/jm800945c	Aromatase	1
26301554	10.1016/j.ejmech.2015.08.010	Aromatase	1
28622580	10.1016/j.ejmech.2017.05.041	Aromatase	1

Data from ChEMBL 36 via Core Engine