Compound Detail

CHEMBL2382315

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COc1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2382315
Phase	Preclinical
Structure Type	MOL
InChI Key	OVWODHJGJGNRMS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.3

MW (Da)

1.94

ALogP

HBA

HBD

112.0

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.4	6.1333	400.0	3
Dihydrofolate reductase CHEMBL202	IC50	5.44	5.44	3650.0	2
Dihydrofolate reductase CHEMBL2363	IC50	5.41	5.41	3900.0	1
Dihydrofolate reductase CHEMBL1926	IC50	5.27	5.27	5400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	400.0	nM	6.4	Inhibition of Pneumocystis jirovecii recombinant DHFR	23627352
Unchecked	IC50	=	400.0	nM	6.4	Inhibition of Pneumocystis jirovecii DHFR expressed in Escherichia coli Rosetta-...	31176699
Unchecked	IC50	=	2500.0	nM	5.6	Inhibition of Mycobacterium avium DHFR	23627352
Dihydrofolate reductase	IC50	=	3650.0	nM	5.44	Inhibition of human recombinant DHFR	23627352
Dihydrofolate reductase	IC50	=	3650.0	nM	5.44	Inhibition of recombinant human DHFR assessed as reduction in consumption of NAD...	31176699
Dihydrofolate reductase	IC50	=	3900.0	nM	5.41	Inhibition of rat liver DHFR	23627352
Dihydrofolate reductase	IC50	=	5400.0	nM	5.27	Inhibition of Pneumocystis carinii DHFR	23627352

PubMed	DOI	Target Context	# Activities
23627352	10.1021/jm400086g	Unchecked	5
23627352	10.1021/jm400086g	Dihydrofolate reductase	3
31176699	10.1016/j.bmcl.2019.06.004	Unchecked	2
31176699	10.1016/j.bmcl.2019.06.004	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine