Compound Detail

CHEMBL20975

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(SCc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL20975
Phase	Preclinical
Structure Type	MOL
InChI Key	DGQWEZFLVCMZJD-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 5 meas. best 8.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1926	Ki	8.55	8.55	2.8	1
Dihydrofolate reductase CHEMBL2575	Ki	7.52	7.52	30.2	1
Dihydrofolate reductase CHEMBL202	Ki	7.37	7.37	42.7	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614	Ki	6.65	6.65	223.9	1
Dihydrofolate reductase CHEMBL2902	Ki	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	2.818	nM	8.55	Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.	7699713
Dihydrofolate reductase	Ki	=	30.2	nM	7.52	Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR...	6420569
Dihydrofolate reductase	Ki	=	42.66	nM	7.37	Inhibition of human dihydrofolate reductase (DHFR)	7699713
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	223.87	nM	6.65	Inhibition of dihydrofolate reductase (DHFR) from Leishmania major	3599028
Dihydrofolate reductase	Ki	=	1000.0	nM	6.0	Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)	6420569

PubMed	DOI	Target Context	# Activities
7699713	10.1021/jm00006a016	Dihydrofolate reductase	2
6699880	10.1021/jm00369a019	Dihydrofolate reductase	2
6420569	10.1021/jm00368a006	Dihydrofolate reductase	2
7699713	10.1021/jm00006a016	Unchecked	1
3599028	10.1021/jm00390a017	Bifunctional dihydrofolate reductase-thymidylate synthase	1

Data from ChEMBL 36 via Core Engine