Compound Detail

CHEMBL52057

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CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL52057
Phase	Preclinical
Structure Type	MOL
InChI Key	RPFYDENHBPRCTN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.4

MW (Da)

1.81

ALogP

HBA

HBD

99.9

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA topoisomerase 1 CHEMBL1781	IC50	7.42	7.295	38.0	2

Parameter	Value	Units	Species
KE	5.97	-	Mus musculus
T1/2	0.5283	hr	-
T1/2	0.345	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA topoisomerase 1	IC50	=	38.0	nM	7.42	Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-6...	8410981
DNA topoisomerase 1	IC50	=	67.0	nM	7.17	Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells	8410981

PubMed	DOI	Target Context	# Activities
8410981	10.1021/jm00070a013	Mus musculus	6
3783593	10.1021/jm00161a035	P338	5
8289200	10.1021/jm00027a005	ADMET	4
8289200	10.1021/jm00027a005	Albumin	4
3656353	10.1021/jm00393a016	Mus musculus	3
8289200	10.1021/jm00027a005	Homo sapiens	2
3656353	10.1021/jm00393a016	L1210	2
8410981	10.1021/jm00070a013	DNA topoisomerase 1	2
3656353	10.1021/jm00393a016	ADMET	1
8410981	10.1021/jm00070a013	L1210	1
8410981	10.1021/jm00070a013	Unchecked	1

Data from ChEMBL 36 via Core Engine