Compound Detail

CHEMBL2311587

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N=C(Nc1ccc(-c2ccc(NC(=N)c3ccncc3)cc2)cc1)c1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2311587
Phase	Preclinical
Structure Type	MOL
InChI Key	PBJNRDGELJSZLT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.5

MW (Da)

5.02

ALogP

HBA

HBD

97.5

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.92	4.92	11920.0	1
NCI-H522 CHEMBL614387	IC50	4.87	4.87	13430.0	1
T47D CHEMBL614361	IC50	4.47	4.47	34090.0	1
PA-1 CHEMBL614949	IC50	4.37	4.37	42450.0	1
COS-1 CHEMBL614563	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	11920.0	nM	4.92	Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay	23202484
NCI-H522	IC50	=	13430.0	nM	4.87	Cytotoxicity against human NCI-H522 cells after 24 hrs by MTT assay	23202484
T47D	IC50	=	34090.0	nM	4.47	Cytotoxicity against human T47D cells after 24 hrs by MTT assay	23202484
PA-1	IC50	=	42450.0	nM	4.37	Cytotoxicity against human PA1 cells after 24 hrs by MTT assay	23202484
COS-1	IC50	=	50000.0	nM	4.3	Cytotoxicity against african green monkey COS1 cells after 24 hrs by MTT assay	23202484

PubMed	DOI	Target Context	# Activities
23202484	10.1016/j.ejmech.2012.10.046	HepG2	2
23202484	10.1016/j.ejmech.2012.10.046	PA-1	2
23202484	10.1016/j.ejmech.2012.10.046	HCT-15	2
23202484	10.1016/j.ejmech.2012.10.046	NCI-H522	2
23202484	10.1016/j.ejmech.2012.10.046	T47D	2
23202484	10.1016/j.ejmech.2012.10.046	COS-1	1
23202484	10.1016/j.ejmech.2012.10.046	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine