Compound Detail

CHEMBL26006

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Nc1nc(N)c2nc(CNc3cccc4ccccc34)cnc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL26006
Phase	Preclinical
Structure Type	MOL
InChI Key	QVHFSGMRVQZGMC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

2.35

ALogP

HBA

HBD

115.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Pteridine reductase, putative CHEMBL5228	IC50	8.0	8.0	10.0	1
Pteridine reductase 1 CHEMBL6194	IC50	8.0	8.0	10.0	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425	IC50	7.12	7.12	76.0	1
Dihydrofolate reductase CHEMBL1926	IC50	6.89	6.89	130.0	1
Toxoplasma gondii CHEMBL612888	IC50	6.6	6.6	250.0	1
Dihydrofolate reductase-thymidylate synthase CHEMBL5229	IC50	6.35	6.35	450.0	1
Dihydrofolate reductase CHEMBL2363	IC50	5.9	5.9	1260.0	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614	IC50	5.82	5.82	1510.0	1
Dihydrofolate reductase CHEMBL202	IC50	5.36	5.36	4400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Pteridine reductase, putative	IC50	=	10.0	nM	8.0	Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli ...	35675511
Pteridine reductase 1	IC50	=	10.0	nM	8.0	Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL...	35675511
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	76.0	nM	7.12	Inhibitory activity against Toxoplasma gondii dihydrofolate reductase	8632434
Dihydrofolate reductase	IC50	=	130.0	nM	6.89	Inhibitory activity against Pneumocystis carinii dihydrofolate reductase	8632434
Toxoplasma gondii	IC50	=	250.0	nM	6.6	Inhibition of Toxoplasma gondii cell growth	8632434
Dihydrofolate reductase-thymidylate synthase	IC50	=	450.0	nM	6.35	Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia co...	35675511
Dihydrofolate reductase	IC50	=	1260.0	nM	5.9	Inhibitory activity against rat liver dihydrofolate reductase	8632434
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	1510.0	nM	5.82	Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli...	35675511
Dihydrofolate reductase	IC50	=	4400.0	nM	5.36	Inhibition of recombinant human DHFR expressed in Escherichia coli BL21 (DE3) ce...	35675511

PubMed	DOI	Target Context	# Activities
35675511	10.1021/acs.jmedchem.2c00232	ADMET	4
8632434	10.1021/jm950760y	Dihydrofolate reductase	2
35675511	10.1021/acs.jmedchem.2c00232	Dihydrofolate reductase	1
35675511	10.1021/acs.jmedchem.2c00232	A549	1
35675511	10.1021/acs.jmedchem.2c00232	786-0	1
35675511	10.1021/acs.jmedchem.2c00232	Cytochrome P450 3A4	1
35675511	10.1021/acs.jmedchem.2c00232	Cytochrome P450 2D6	1
35675511	10.1021/acs.jmedchem.2c00232	Cytochrome P450 2C19	1
35675511	10.1021/acs.jmedchem.2c00232	Cytochrome P450 2C9	1
35675511	10.1021/acs.jmedchem.2c00232	Cytochrome P450 1A2	1
35675511	10.1021/acs.jmedchem.2c00232	Voltage-gated inwardly rectifying potassium channel KCNH2	1
35675511	10.1021/acs.jmedchem.2c00232	Bifunctional dihydrofolate reductase-thymidylate synthase	1
35675511	10.1021/acs.jmedchem.2c00232	Dihydrofolate reductase-thymidylate synthase	1
35675511	10.1021/acs.jmedchem.2c00232	Pteridine reductase 1	1
35675511	10.1021/acs.jmedchem.2c00232	Pteridine reductase, putative	1
8632434	10.1021/jm950760y	Dihydrofolate reductase; T. gondii vs rat	1
8632434	10.1021/jm950760y	Dihydrofolate reductase; P. carinii vs rat	1
8632434	10.1021/jm950760y	Toxoplasma gondii	1
8632434	10.1021/jm950760y	Bifunctional dihydrofolate reductase-thymidylate synthase	1

Data from ChEMBL 36 via Core Engine