Compound Detail

CHEMBL343140

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CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL343140
Phase	Preclinical
Structure Type	MOL
InChI Key	ZRFBRXIIMGWDFH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.5

MW (Da)

1.60

ALogP

HBA

HBD

179.0

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL202	IC50	7.08	7.08	83.0	1
Thymidylate synthase CHEMBL3160	IC50	6.89	6.665	130.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	83.0	nM	7.08	Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human W...	3339615
Thymidylate synthase	IC50	=	130.0	nM	6.89	Inhibitory activity against thymidylate synthase isolated from L1210 leukemia ce...	3339615
Thymidylate synthase	IC50	=	360.0	nM	6.44	Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L12...	2704030

PubMed	DOI	Target Context	# Activities
110930	10.1021/jm00191a005	Thymidylate synthase	2
2704030	10.1021/jm00124a018	Thymidylate synthase	1
2704030	10.1021/jm00124a018	L1210	1
3339615	10.1021/jm00397a031	Thymidylate synthase	1
3339615	10.1021/jm00397a031	Dihydrofolate reductase	1
7392027	10.1021/jm00180a004	Dihydrofolate reductase	1
7120278	10.1021/jm00350a003	Dihydrofolate reductase	1
110930	10.1021/jm00191a005	Dihydrofolate reductase	1
319234	10.1021/jm00211a020	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine