Compound Detail

CHEMBL33853

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COc1ccc(-c2nc3cc(-c4ccc5[nH]c(-c6ccc(OC)cc6)nc5c4)ccc3[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL33853
Phase	Preclinical
Structure Type	MOL
InChI Key	QSHOHAZUJFNTGA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

6.46

ALogP

HBA

HBD

75.8

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CH1 CHEMBL614455	IC50	5.42	5.42	3800.0	1
A2780cisR CHEMBL614023	IC50	5.29	5.29	5100.0	1
A2780 CHEMBL614004	IC50	4.87	4.87	13500.0	1
SK-OV-3 CHEMBL614925	IC50	4.78	4.78	16500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CH1	IC50	=	3800.0	nM	5.42	Antitumor activity of compound for 96-h exposure in CH1 human ovarian cell line	11170623
A2780cisR	IC50	=	5100.0	nM	5.29	Antitumor activity of compound for 96-h exposure in A2780cisR (acquired resistan...	11170623
A2780	IC50	=	13500.0	nM	4.87	Antitumor activity of compound for 96-h exposure in A2780 human ovarian cell lin...	11170623
SK-OV-3	IC50	=	16500.0	nM	4.78	Antitumor activity of compound for 96-h exposure in SKOV-3 human ovarian cell li...	11170623

PubMed	DOI	Target Context	# Activities
11170623	10.1021/jm000297b	Mus musculus	3
29544148	10.1016/j.ejmech.2018.03.016	Mycobacterium tuberculosis	2
11170623	10.1021/jm000297b	A2780	1
11170623	10.1021/jm000297b	A2780cisR	1
11170623	10.1021/jm000297b	CH1	1
11170623	10.1021/jm000297b	SK-OV-3	1

Data from ChEMBL 36 via Core Engine