Compound Detail

CHEMBL299273

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C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL299273
Phase	Preclinical
Structure Type	MOL
InChI Key	CUBVMSABVBKYMG-MVAOMIMOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

713.7

MW (Da)

1.01

ALogP

HBA

HBD

262.9

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.41

Ki 2 meas. best 9.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thymidylate synthase CHEMBL3160	Ki	9.59	9.59	0.3	1
L1210 CHEMBL386	IC50	5.41	5.275	3900.0	2
Thymidylate synthase CHEMBL5328	Ki	4.16	4.16	69000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thymidylate synthase	Ki	=	0.26	nM	9.59	Binding affinity against thymidylate synthase from L1210 mouse leukemia cells	10821704
L1210	IC50	=	3900.0	nM	5.41	Compound was tested for the inhibition of L1210: 1565 cell growth in mouse; valu...	10821704
L1210	IC50	=	7200.0	nM	5.14	Compound was tested for the inhibition of L1210 cell growth in mouse; value give...	10821704
Thymidylate synthase	Ki	=	69000.0	nM	4.16	Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]...	10821704

PubMed	DOI	Target Context	# Activities
10821704	10.1021/jm991119p	Thymidylate synthase	2
10821704	10.1021/jm991119p	L1210	2

Data from ChEMBL 36 via Core Engine