Compound Detail

CHEMBL162145

Enter ChEMBL ID:

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

Nc1nc(O)c2c(Sc3ccncc3)c(Cl)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL162145
Phase	Preclinical
Structure Type	MOL
InChI Key	AYMBSJQFXFNWDR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.8

MW (Da)

3.12

ALogP

HBA

HBD

84.9

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.89

Ki 2 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	7.75	7.725	18.0	2
L1210 CHEMBL386	IC50	5.89	5.89	1300.0	1
GC3/MTK- CHEMBL614157	IC50	5.69	5.69	2050.0	1
CCRF-CEM CHEMBL382	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	18.0	nM	7.75	Inhibition of human Thymidylate synthase	8459400
Thymidylate synthase	Ki	=	20.0	nM	7.7	Inhibition of human Thymidylate synthase	8459400
L1210	IC50	=	1300.0	nM	5.89	Inhibition of mouse L1210 (murine leukemia) cell growth measured using a modific...	8459400
GC3/MTK-	IC50	=	2050.0	nM	5.69	Inhibition of cellular growth in human adenocarcinoma cell line (GC3/M TK) defic...	8459400
CCRF-CEM	IC50	=	2100.0	nM	5.68	Inhibition of human lymphoblastic leukemia (CCRF-CEM) cell growth measured using...	8459400

PubMed	DOI	Target Context	# Activities
8459400	10.1021/jm00058a010	Thymidylate synthase	2
8459400	10.1021/jm00058a010	L1210	2
8459400	10.1021/jm00058a010	CCRF-CEM	1
8459400	10.1021/jm00058a010	GC3/MTK-	1
8459400	10.1021/jm00058a010	No relevant target	1

Data from ChEMBL 36 via Core Engine