Compound Detail

CHEMBL162613

Enter ChEMBL ID:

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

Cc1nc(O)c2c(Sc3ccc([N+](=O)[O-])cc3)c(C)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL162613
Phase	Preclinical
Structure Type	MOL
InChI Key	OJTJUBMLBHMYFG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

4.01

ALogP

HBA

HBD

89.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.25

IC50 2 meas. best 5.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	7.25	7.18	56.0	2
Thymidylate synthase CHEMBL6137	Ki	6.31	6.225	490.0	2
CCRF-CEM CHEMBL382	IC50	5.54	5.54	2900.0	1
L1210 CHEMBL386	IC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	56.0	nM	7.25	Inhibition of human Thymidylate synthase	8459400
Thymidylate synthase	Ki	=	78.0	nM	7.11	Inhibition of human Thymidylate synthase	8459400
Thymidylate synthase	Ki	=	490.0	nM	6.31	Inhibition of purified Escherichia coli Thymidylate synthase	8459400
Thymidylate synthase	Ki	=	730.0	nM	6.14	Inhibition of purified Escherichia coli Thymidylate synthase	8459400
CCRF-CEM	IC50	=	2900.0	nM	5.54	Inhibition of human lymphoblastic leukemia (CCRF-CEM) cell growth measured using...	8459400
L1210	IC50	=	3000.0	nM	5.52	Inhibition of mouse L1210 (murine leukemia) cell growth measured using a modific...	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