Compound Detail

CHEMBL4468286

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Cc1c(CO)c(CO)c2c3ccccc3c(N3CCCC3)nn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4468286
Phase	Preclinical
Structure Type	MOL
InChI Key	YTWLVYMXAWDSRL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.4

MW (Da)

2.38

ALogP

HBA

HBD

61.0

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H526 CHEMBL2366102	IC50	6.52	6.52	300.0	1
Unchecked CHEMBL612545	IC50	6.33	5.63	470.0	2
CCRF-CEM CHEMBL382	IC50	6.04	6.04	920.0	1
NCI-H460 CHEMBL396	IC50	5.41	5.41	3870.0	1
HCT-116 CHEMBL394	IC50	5.4	5.4	3960.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H526	IC50	=	300.0	nM	6.52	Cytotoxicity against human NCI-H526 cells assessed as reduction in cell viabilit...	30776229
Unchecked	IC50	=	470.0	nM	6.33	Cytotoxicity against human CCRF-CEM/VBL cells assessed as reduction in cell viab...	30776229
CCRF-CEM	IC50	=	920.0	nM	6.04	Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit...	30776229
NCI-H460	IC50	=	3870.0	nM	5.41	Cytotoxicity against human H460 cells assessed as reduction in cell viability af...	30776229
HCT-116	IC50	=	3960.0	nM	5.4	Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ...	30776229
Unchecked	IC50	=	11730.0	nM	4.93	Cytotoxicity against human PaCa-S1 cells assessed as reduction in cell viability...	30776229

PubMed	DOI	Target Context	# Activities
30776229	10.1021/acs.jmedchem.8b01689	Unchecked	3
30776229	10.1021/acs.jmedchem.8b01689	CCRF-CEM	1
30776229	10.1021/acs.jmedchem.8b01689	HCT-116	1
30776229	10.1021/acs.jmedchem.8b01689	NCI-H460	1
30776229	10.1021/acs.jmedchem.8b01689	NCI-H526	1

Data from ChEMBL 36 via Core Engine