Compound Detail

CHEMBL4641492

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CCc1c2c(nc3ccc(OC(=O)CCC(=O)O[C@@H]4O[C@@H]5O[C@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4641492
Phase	Preclinical
Structure Type	MOL
InChI Key	DRTNYSQQHNLKOC-IANRLLHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

758.8

MW (Da)

5.08

ALogP

HBA

HBD

170.9

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RPMI-7951 CHEMBL612447	IC50	7.3	7.3	50.0	1
SK-MEL-24 CHEMBL2366314	IC50	6.5	6.5	320.0	1
Unchecked CHEMBL612545	IC50	5.5	5.5	3200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RPMI-7951	IC50	=	50.0	nM	7.3	Cytotoxicity against human RPMI7951 cells assessed as reduction in cell viabilit...	32435422
SK-MEL-24	IC50	=	320.0	nM	6.5	Cytotoxicity against human SK-MEL-24 cells assessed as reduction in cell viabili...	32435422
Unchecked	IC50	=	3200.0	nM	5.5	Cytotoxicity against human C3PV cells assessed as reduction in cell viability me...	32435422

PubMed	DOI	Target Context	# Activities
32435422	10.1021/acsmedchemlett.0c00131	Unchecked	2
32435422	10.1021/acsmedchemlett.0c00131	DNA topoisomerase 1	2
32435422	10.1021/acsmedchemlett.0c00131	RPMI-7951	1
32435422	10.1021/acsmedchemlett.0c00131	SK-MEL-24	1

Data from ChEMBL 36 via Core Engine