Compound Detail

CHEMBL301844

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)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL301844
Phase	Preclinical
Structure Type	MOL
InChI Key	XUZLBDDBJOPPIZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.5

MW (Da)

4.87

ALogP

HBA

HBD

66.5

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.46

Ki 1 meas. best 6.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	6.11	6.11	770.0	1
CCRF-CEM CHEMBL382	IC50	5.46	5.46	3500.0	2
L1210 CHEMBL386	IC50	5.38	5.38	4200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	770.0	nM	6.11	Inhibition of human Thymidylate synthase (Ki)	2066965
CCRF-CEM	IC50	=	3500.0	nM	5.46	Inhibition of cellular growth against human (CCRF-CEM) leukemias (ATCC) deficien...	2066965
CCRF-CEM	IC50	=	3500.0	nM	5.46	Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l...	1542093
L1210	IC50	=	4200.0	nM	5.38	Inhibition of cellular growth against mouse (L1210) deficient in thymidine kinas...	2066965
L1210	IC50	=	4200.0	nM	5.38	Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu...	1542093

PubMed	DOI	Target Context	# Activities
1542093	10.1021/jm00082a006	Thymidylate synthase	4
2066965	10.1021/jm00111a001	Thymidylate synthase	3
2066965	10.1021/jm00111a001	L1210	1
2066965	10.1021/jm00111a001	CCRF-CEM	1
2066965	10.1021/jm00111a001	GC3/MTK-	1
1542093	10.1021/jm00082a006	L1210	1
1542093	10.1021/jm00082a006	CCRF-CEM	1
1542093	10.1021/jm00082a006	GC3/MTK-	1

Data from ChEMBL 36 via Core Engine