Compound Detail

CHEMBL485383

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C#CCN(CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL485383
Phase	Preclinical
Structure Type	MOL
InChI Key	FHMQEHQVMOYHTE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.5

MW (Da)

3.79

ALogP

HBA

HBD

75.0

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.19	6.63	65.0	5
P388 CHEMBL389	IC50	7.1	7.1	80.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	65.0	nM	7.19	Cytotoxicity against human RPMI8402 cells after MTT assay	18829334
NON-PROTEIN TARGET	IC50	=	70.0	nM	7.16	Cytotoxicity against multidrug resistant human KBH5.0 cells overexpressing BCRP ...	18829334
P388	IC50	=	80.0	nM	7.1	Cytotoxicity against mouse P388 cells after MTT assay	18829334
NON-PROTEIN TARGET	IC50	=	100.0	nM	7.0	Cytotoxicity against human KB3-1 cells after MTT assay	18829334
NON-PROTEIN TARGET	IC50	=	430.0	nM	6.37	Cytotoxicity against multidrug resistant human KBV-1 cells overexpressing MDR1 a...	18829334
NON-PROTEIN TARGET	IC50	=	3700.0	nM	5.43	Cytotoxicity against camptothecin-resistant and TOP1 deficient mouse P388/CPT45 ...	18829334

PubMed	DOI	Target Context	# Activities
18829334	10.1016/j.bmc.2008.09.002	MDA-MB-231	7
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