Compound Detail

CHEMBL4640102

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CC[C@@]1(OC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4640102
Phase	Preclinical
Structure Type	MOL
InChI Key	AWZTUNNKHOCSIR-NZJQYAJQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

714.8

MW (Da)

5.16

ALogP

HBA

HBD

150.7

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.52	6.52	300.0	1
SK-MEL-24 CHEMBL2366314	IC50	6.07	6.07	850.0	1
RPMI-7951 CHEMBL612447	IC50	4.76	4.76	17320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	300.0	nM	6.52	Cytotoxicity against human C3PV cells assessed as reduction in cell viability me...	32435422
SK-MEL-24	IC50	=	850.0	nM	6.07	Cytotoxicity against human SK-MEL-24 cells assessed as reduction in cell viabili...	32435422
RPMI-7951	IC50	=	17320.0	nM	4.76	Cytotoxicity against human RPMI7951 cells assessed as reduction in cell viabilit...	32435422

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

Data from ChEMBL 36 via Core Engine