Compound Detail

CHEMBL144783

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COc1ccc2[nH]c3c(C)c4ccnc(CO)c4cc3c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL144783
Phase	Preclinical
Structure Type	MOL
InChI Key	ZLTSTBKNYCEXOB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

292.3

MW (Da)

3.68

ALogP

HBA

HBD

58.1

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H417 CHEMBL613517	IC50	5.89	5.89	1300.0	1
NCI-H358 CHEMBL614135	IC50	5.89	5.89	1300.0	1
NCI-H69 CHEMBL614805	IC50	5.89	5.89	1300.0	1
NCI-H460 CHEMBL396	IC50	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H69	IC50	=	1300.0	nM	5.89	Cytotoxicity against H69 human lung cancer cell line	1479585
NCI-H417	IC50	=	1300.0	nM	5.89	Cytotoxicity against N 417 human lung cancer cell line	1479585
NCI-H358	IC50	=	1300.0	nM	5.89	Cytotoxicity against H 358 human lung cancer cell line	1479585
NCI-H460	IC50	=	1900.0	nM	5.72	Cytotoxicity against H 460 human lung cancer cell line	1479585

PubMed	DOI	Target Context	# Activities
1479585	10.1021/jm00104a011	NCI-H69	1
1479585	10.1021/jm00104a011	NCI-H417	1
1479585	10.1021/jm00104a011	NCI-H460	1
1479585	10.1021/jm00104a011	NCI-H358	1

Data from ChEMBL 36 via Core Engine