Compound Detail

CHEMBL57002

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL57002
Phase	Preclinical
Structure Type	MOL
InChI Key	VXSXCFLRCYZJCZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.5

MW (Da)

2.64

ALogP

HBA

HBD

81.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.64

Ki 2 meas. best 6.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	6.08	6.08	840.0	1
L1210 CHEMBL386	IC50	5.64	5.64	2300.0	1
CCRF-CEM CHEMBL382	IC50	5.08	5.08	8300.0	1
Thymidylate synthase CHEMBL6137	Ki	4.68	4.68	21000.0	1
GC3/MTK- CHEMBL614157	IC50	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	840.0	nM	6.08	Inhibition of human Thymidylate synthase (Ki)	2066965
L1210	IC50	=	2300.0	nM	5.64	Inhibition of cellular growth against mouse (L1210) deficient in thymidine kinas...	2066965
CCRF-CEM	IC50	=	8300.0	nM	5.08	Inhibition of cellular growth against human (CCRF-CEM) leukemias (ATCC) deficien...	2066965
Thymidylate synthase	Ki	=	21000.0	nM	4.68	Inhibition of Thymidylate synthase of Escherichia coli (Ki)	2066965
GC3/MTK-	IC50	=	25000.0	nM	4.6	Inhibition of cellular growth against human adenocarcinoma (GC3/M TK-) deficient...	2066965

PubMed	DOI	Target Context	# Activities
2066965	10.1021/jm00111a001	Thymidylate synthase	4
2066965	10.1021/jm00111a001	L1210	1
2066965	10.1021/jm00111a001	CCRF-CEM	1
2066965	10.1021/jm00111a001	GC3/MTK-	1

Data from ChEMBL 36 via Core Engine