Compound Detail

CHEMBL35926

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C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N(CC)[C@@H](CCC(=O)O)C(=O)O)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL35926
Phase	Preclinical
Structure Type	MOL
InChI Key	NSRYIBCJDQIGKF-BDYUSTAISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

665.7

MW (Da)

2.86

ALogP

HBA

HBD

210.6

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.16

Ki 1 meas. best 9.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL3160	Ki	9.46	9.46	0.3	1
Mus musculus CHEMBL375	IC50	7.16	6.2833	70.0	3
WIL2 CHEMBL612809	IC50	7.14	7.14	73.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	0.35	nM	9.46	Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells	9154971
Mus musculus	IC50	=	70.0	nM	7.16	Compound was tested for inhibition of L1210 cell growth in mouse.	9154971
WIL2	IC50	=	73.0	nM	7.14	Compound was tested for inhibition of human W1L2 cell growth.	9154971
Mus musculus	IC50	=	220.0	nM	6.66	Compound was tested for inhibition of L1210:R D1694 cell growth in mouse.	9154971
Mus musculus	IC50	=	9300.0	nM	5.03	Compound was tested for inhibition of L1210:1565 cell growth in mouse.	9154971

PubMed	DOI	Target Context	# Activities
9154971	10.1021/jm960878u	Mus musculus	3
9154971	10.1021/jm960878u	Thymidylate synthase	1
9154971	10.1021/jm960878u	WIL2	1

Data from ChEMBL 36 via Core Engine