Compound Detail

CHEMBL34682

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Oc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)cc3[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL34682
Phase	Preclinical
Structure Type	MOL
InChI Key	LUIYJLIHLJLIPT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

5.85

ALogP

HBA

HBD

97.8

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CH1 CHEMBL614455	IC50	5.98	5.98	1050.0	1
A2780cisR CHEMBL614023	IC50	5.57	5.57	2700.0	1
A2780 CHEMBL614004	IC50	5.37	5.37	4300.0	1
SK-OV-3 CHEMBL614925	IC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CH1	IC50	=	1050.0	nM	5.98	Antitumor activity of compound for 96-h exposure in CH1 human ovarian cell line	11170623
A2780cisR	IC50	=	2700.0	nM	5.57	Antitumor activity of compound for 96-h exposure in A2780cisR (acquired resistan...	11170623
A2780	IC50	=	4300.0	nM	5.37	Antitumor activity of compound for 96-h exposure in A2780 human ovarian cell lin...	11170623
SK-OV-3	IC50	=	16000.0	nM	4.8	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