Compound Detail

CHEMBL349969

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Cc1nc(O)c2c(Sc3ccnc(N(C)C)c3)c(C)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL349969
Phase	Preclinical
Structure Type	MOL
InChI Key	AACJTZPLTQRLEF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.4

MW (Da)

3.56

ALogP

HBA

HBD

62.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.39

Ki 2 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	7.24	7.17	58.0	2
L1210 CHEMBL386	IC50	5.39	5.39	4050.0	1
CCRF-CEM CHEMBL382	IC50	4.98	4.98	10500.0	1
GC3/MTK- CHEMBL614157	IC50	4.75	4.75	18000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	58.0	nM	7.24	Inhibition of human Thymidylate synthase	8459400
Thymidylate synthase	Ki	=	80.0	nM	7.1	Inhibition of human Thymidylate synthase	8459400
L1210	IC50	=	4050.0	nM	5.39	Inhibition of mouse L1210 (murine leukemia) cell growth measured using a modific...	8459400
CCRF-CEM	IC50	=	10500.0	nM	4.98	Inhibition of human lymphoblastic leukemia (CCRF-CEM) cell growth measured using...	8459400
GC3/MTK-	IC50	=	18000.0	nM	4.75	Inhibition of cellular growth in human adenocarcinoma cell line (GC3/M TK) defic...	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