Compound Detail

CHEMBL10376

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CCOCc1c(O)ccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL10376
Phase	Preclinical
Structure Type	MOL
InChI Key	XEDSXDUJVAESAW-QHCPKHFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.4

MW (Da)

2.32

ALogP

HBA

HBD

110.9

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	7.32	7.32	48.0	1
HepG2 CHEMBL395	IC50	5.41	5.41	3909.0	1
KB CHEMBL398	IC50	4.71	4.71	19727.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.54	4.54	29106.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	48.0	nM	7.32	Inhibitory activity in mice bearing L1210 leukemia	1846923
HepG2	IC50	=	3909.0	nM	5.41	Antitumor activity against human HepG2 cells by WST-1 assay	21414778
KB	IC50	=	19727.0	nM	4.71	Antitumor activity against human KB cells by WST-1 assay	21414778
NON-PROTEIN TARGET	IC50	=	29106.0	nM	4.54	Antitumor activity against mouse C26 cells by WST-1 assay	21414778

PubMed	DOI	Target Context	# Activities
1846923	10.1021/jm00105a017	Mus musculus	2
1846923	10.1021/jm00105a017	DNA topoisomerase 1	1
1846923	10.1021/jm00105a017	L1210	1
21414778	10.1016/j.bmcl.2011.02.080	KB	1
21414778	10.1016/j.bmcl.2011.02.080	HepG2	1
21414778	10.1016/j.bmcl.2011.02.080	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine