Compound Detail

CHEMBL354121

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O=C(O)CCC(NC(=O)c1ccc(OCc2ccc3ncnc(O)c3c2)cc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL354121
Phase	Preclinical
Structure Type	MOL
InChI Key	SBHZEAREFBGFNL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.4

MW (Da)

1.96

ALogP

HBA

HBD

158.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL202	IC50	6.58	6.58	260.0	2
L1210 CHEMBL386	IC50	6.55	6.55	280.0	1
Thymidylate synthase CHEMBL3160	IC50	4.31	4.31	49000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	260.0	nM	6.58	Inhibition of human dihydrofolate reductase	2738891
Dihydrofolate reductase	IC50	=	260.0	nM	6.58	Inhibition of human WIL2/dihydrofolate reductase activity	2704031
L1210	IC50	=	280.0	nM	6.55	Inhibition of the growth of methotrexate sensitive L1210 leukemia/S cells in cul...	2704031
Thymidylate synthase	IC50	=	49000.0	nM	4.31	Inhibition of L1210 leukemia thymidylate synthase (TS) enzyme	2704031

PubMed	DOI	Target Context	# Activities
2738891	10.1021/jm00127a026	Sus scrofa	2
2704031	10.1021/jm00124a019	L1210	2
2738891	10.1021/jm00127a026	Dihydrofolate reductase	1
2704031	10.1021/jm00124a019	Dihydrofolate reductase	1
2704031	10.1021/jm00124a019	Thymidylate synthase	1

Data from ChEMBL 36 via Core Engine