Compound Detail

CHEMBL126325

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C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC[S+]([O-])c2nn[nH]n2)C(=O)O)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL126325
Phase	Preclinical
Structure Type	MOL
InChI Key	LUEVROSCLILPJS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

608.7

MW (Da)

2.41

ALogP

HBA

HBD

193.2

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL3160	IC50	8.85	8.85	1.4	1
L1210 CHEMBL386	IC50	6.75	6.75	180.0	1
L1210 (RD1694) CHEMBL614713	IC50	6.62	6.62	240.0	1
L1210 (1565) CHEMBL614000	IC50	5.75	5.75	1800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	IC50	=	1.4	nM	8.85	Inhibition of isolated thymidylate synthase partially purified from L1210 mouse ...	10508430
L1210	IC50	=	180.0	nM	6.75	Growth inhibition of murine tumor L1210 cell line	10508430
L1210 (RD1694)	IC50	=	240.0	nM	6.62	Tested for inhibition of cell growth in culture against murine tumor L1210:RD169...	10508430
L1210 (1565)	IC50	=	1800.0	nM	5.75	Inhibition of cell growth in culture against murine tumor L1210:1565 cell lines	10508430

PubMed	DOI	Target Context	# Activities
10508430	10.1021/jm9803727	L1210 (1565)	2
10508430	10.1021/jm9803727	L1210 (RD1694)	2
10508430	10.1021/jm9803727	Thymidylate synthase	1
10508430	10.1021/jm9803727	L1210	1

Data from ChEMBL 36 via Core Engine