Compound Detail

CHEMBL166027

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Cc1ccc2nc(N)nc(O)c2c1Sc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL166027
Phase	Preclinical
Structure Type	MOL
InChI Key	JXXBFGDUTSCHHW-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.5

MW (Da)

2.43

ALogP

HBA

HBD

175.7

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.28

Ki 1 meas. best 9.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL1952	Ki	9.91	9.91	0.1	1
CCRF-CEM CHEMBL382	IC50	6.28	6.28	520.0	1
GC3/MTK- CHEMBL614157	IC50	5.77	5.77	1700.0	1
L1210 CHEMBL386	IC50	5.6	5.6	2500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	0.124	nM	9.91	Compound was tested for TS activity against human Thymidylate synthase by tight ...	8459400
CCRF-CEM	IC50	=	520.0	nM	6.28	Inhibition of human lymphoblastic leukemia (CCRF-CEM) cell growth measured using...	8459400
GC3/MTK-	IC50	=	1700.0	nM	5.77	Inhibition of cellular growth in human adenocarcinoma cell line (GC3/M TK) defic...	8459400
L1210	IC50	=	2500.0	nM	5.6	Inhibition of mouse L1210 (murine leukemia) cell growth measured using a modific...	8459400

PubMed	DOI	Target Context	# Activities
8459400	10.1021/jm00058a010	L1210	2
8459400	10.1021/jm00058a010	Thymidylate synthase	1
8459400	10.1021/jm00058a010	CCRF-CEM	1
8459400	10.1021/jm00058a010	GC3/MTK-	1

Data from ChEMBL 36 via Core Engine