Compound Detail

CHEMBL189952

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COc1ccc(OCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL189952
Phase	Preclinical
Structure Type	MOL
InChI Key	XDSAURPJEDMHGD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.4

MW (Da)

2.34

ALogP

HBA

HBD

146.5

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL5457	IC50	9.59	9.59	0.3	1
Dihydrofolate reductase CHEMBL1926	IC50	9.37	9.37	0.4	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425	IC50	8.72	8.72	1.9	1
Dihydrofolate reductase CHEMBL2363	IC50	8.66	8.66	2.2	1
Unchecked CHEMBL612545	IC50	5.43	5.43	3700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	IC50	=	0.26	nM	9.59	Inhibitory concentration against Mycobacterium avium DHFR	15974594
Dihydrofolate reductase	IC50	=	0.43	nM	9.37	Inhibitory concentration against Pneumocystis carinii DHFR	15974594
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	1.9	nM	8.72	Inhibitory concentration against Toxoplasma gondii DHFR	15974594
Dihydrofolate reductase	IC50	=	2.2	nM	8.66	Inhibitory concentration against rat DHFR	15974594
Unchecked	IC50	=	3700.0	nM	5.43	Concentration causing inhibition of CCRF-CEM human leukemic lymphoblasts growth ...	15974594

PubMed	DOI	Target Context	# Activities
15974594	10.1021/jm0581718	Dihydrofolate reductase	4
15974594	10.1021/jm0581718	Unchecked	2
15974594	10.1021/jm0581718	Bifunctional dihydrofolate reductase-thymidylate synthase	1
15974594	10.1021/jm0581718	Dihydrofolate reductase; T. gondii vs rat	1

Data from ChEMBL 36 via Core Engine