Compound Detail

CHEMBL21031

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC1(C)N=C(N)N=C(N)N1c1cccc(CSc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL21031
Phase	Preclinical
Structure Type	MOL
InChI Key	HDYMWGSIFNKZLQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

339.5

MW (Da)

3.16

ALogP

HBA

HBD

80.0

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1926	Ki	8.27	8.27	5.4	1
Dihydrofolate reductase CHEMBL2575	Ki	7.47	7.47	33.9	1
Dihydrofolate reductase CHEMBL2902	Ki	6.55	6.55	281.8	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614	Ki	6.39	6.39	407.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	5.37	nM	8.27	Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.	7699713
Dihydrofolate reductase	Ki	=	33.88	nM	7.47	Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR...	6420569
Dihydrofolate reductase	Ki	=	281.84	nM	6.55	Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)	6420569
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	407.38	nM	6.39	Inhibition of dihydrofolate reductase (DHFR) from Leishmania major	3599028

PubMed	DOI	Target Context	# Activities
3934385	10.1021/jm00150a026	Escherichia coli	2
6699880	10.1021/jm00369a019	Dihydrofolate reductase	2
6420569	10.1021/jm00368a006	Dihydrofolate reductase	2
7699713	10.1021/jm00006a016	Dihydrofolate reductase	1
3599028	10.1021/jm00390a017	Bifunctional dihydrofolate reductase-thymidylate synthase	1
7057421	10.1021/jm00344a013	L5178Y	1
3934385	10.1021/jm00150a026	Dihydrofolate reductase type 1	1

Data from ChEMBL 36 via Core Engine