Compound Detail

CHEMBL484370

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CCOc1ccc(C(=O)N(CCN(C)C)c2ccnc3cc4c(cc23)OCO4)cc1OCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL484370
Phase	Preclinical
Structure Type	MOL
InChI Key	WLHZQTFQBAMJLG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.5

MW (Da)

3.97

ALogP

HBA

HBD

73.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.89	7.0733	13.0	6
P388 CHEMBL389	IC50	7.82	7.82	15.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	13.0	nM	7.89	Cytotoxicity against camptothecin-resistant and TOP1 deficient mouse P388/CPT45 ...	18829334
P388	IC50	=	15.0	nM	7.82	Cytotoxicity against mouse P388 cells after MTT assay	18829334
NON-PROTEIN TARGET	IC50	=	70.0	nM	7.16	Cytotoxicity against human KB3-1 cells after MTT assay	18829334
NON-PROTEIN TARGET	IC50	=	100.0	nM	7.0	Cytotoxicity against multidrug resistant human KBH5.0 cells overexpressing BCRP ...	18829334
NON-PROTEIN TARGET	IC50	=	140.0	nM	6.85	Cytotoxicity against camptothecin-resistant human CPT-K5 cells after MTT assay	18829334
NON-PROTEIN TARGET	IC50	=	150.0	nM	6.82	Cytotoxicity against human RPMI8402 cells after MTT assay	18829334
NON-PROTEIN TARGET	IC50	=	190.0	nM	6.72	Cytotoxicity against multidrug resistant human KBV-1 cells overexpressing MDR1 a...	18829334

PubMed	DOI	Target Context	# Activities
18829334	10.1016/j.bmc.2008.09.002	NON-PROTEIN TARGET	6
18829334	10.1016/j.bmc.2008.09.002	DNA topoisomerase 1	1
18829334	10.1016/j.bmc.2008.09.002	P388	1

Data from ChEMBL 36 via Core Engine