Compound Detail

CHEMBL163411

Enter ChEMBL ID:

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

COc1cc(Sc2c(C)ccc3nc(C)nc(O)c23)ccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL163411
Phase	Preclinical
Structure Type	MOL
InChI Key	YMZRSTNMMRKKKX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

313.4

MW (Da)

3.51

ALogP

HBA

HBD

68.1

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.43

IC50 2 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	7.43	7.385	37.0	2
Thymidylate synthase CHEMBL6137	Ki	6.55	6.35	280.0	2
L1210 CHEMBL386	IC50	5.51	5.51	3100.0	1
CCRF-CEM CHEMBL382	IC50	5.42	5.42	3800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	37.0	nM	7.43	Inhibition of human Thymidylate synthase	8459400
Thymidylate synthase	Ki	=	46.0	nM	7.34	Inhibition of human Thymidylate synthase	8459400
Thymidylate synthase	Ki	=	280.0	nM	6.55	Inhibition of purified Escherichia coli Thymidylate synthase	8459400
Thymidylate synthase	Ki	=	710.0	nM	6.15	Inhibition of purified Escherichia coli Thymidylate synthase	8459400
L1210	IC50	=	3100.0	nM	5.51	Inhibition of mouse L1210 (murine leukemia) cell growth measured using a modific...	8459400
CCRF-CEM	IC50	=	3800.0	nM	5.42	Inhibition of human lymphoblastic leukemia (CCRF-CEM) cell growth measured using...	8459400

PubMed	DOI	Target Context	# Activities
8459400	10.1021/jm00058a010	Thymidylate synthase	4
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