Compound Detail

CHEMBL351606

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Cc1ccc2nc(N)nc(O)c2c1Sc1ccnc(N(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL351606
Phase	Preclinical
Structure Type	MOL
InChI Key	AEUDTQVWCOHZBQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

2.84

ALogP

HBA

HBD

88.2

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.75

Ki 2 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	7.5	7.4	32.0	2
L1210 CHEMBL386	IC50	5.75	5.75	1800.0	1
CCRF-CEM CHEMBL382	IC50	5.31	5.31	4900.0	1
GC3/MTK- CHEMBL614157	IC50	5.28	5.28	5200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	32.0	nM	7.5	Inhibition of human Thymidylate synthase	8459400
Thymidylate synthase	Ki	=	50.0	nM	7.3	Inhibition of human Thymidylate synthase	8459400
L1210	IC50	=	1800.0	nM	5.75	Inhibition of mouse L1210 (murine leukemia) cell growth measured using a modific...	8459400
CCRF-CEM	IC50	=	4900.0	nM	5.31	Inhibition of human lymphoblastic leukemia (CCRF-CEM) cell growth measured using...	8459400
GC3/MTK-	IC50	=	5200.0	nM	5.28	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