Compound Detail

CHEMBL1164814

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N#C/C(=C\c1cnc[nH]1)c1nc2ccccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1164814
Phase	Preclinical
Structure Type	MOL
InChI Key	KLVRUBNLFNAPSO-WEVVVXLNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

235.2

MW (Da)

2.35

ALogP

HBA

HBD

81.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MIA PaCa-2 CHEMBL614725	IC50	4.52	4.52	30000.0	1
HeLa CHEMBL399	IC50	4.4	4.4	40000.0	1
SW-620 CHEMBL612262	IC50	4.16	4.16	70000.0	1
MCF7 CHEMBL387	IC50	4.04	4.04	92000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MIA PaCa-2	IC50	=	30000.0	nM	4.52	Cytotoxicity against human MIAPaCa2 cells after 72 hrs by MTT assay	20207049
HeLa	IC50	=	40000.0	nM	4.4	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	20207049
SW-620	IC50	=	70000.0	nM	4.16	Cytotoxicity against human SW620 cells after 72 hrs by MTT assay	20207049
MCF7	IC50	=	92000.0	nM	4.04	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	20207049

PubMed	DOI	Target Context	# Activities
20207049	10.1016/j.ejmech.2010.02.022	HeLa	1
20207049	10.1016/j.ejmech.2010.02.022	MIA PaCa-2	1
20207049	10.1016/j.ejmech.2010.02.022	SW-620	1
20207049	10.1016/j.ejmech.2010.02.022	MCF7	1
20207049	10.1016/j.ejmech.2010.02.022	NCI-H460	1

Data from ChEMBL 36 via Core Engine