Compound Detail

CHEMBL266734

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CC1(C)N=C(N)N=C(N)N1c1cccc(S(N)(=O)=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL266734
Phase	Preclinical
Structure Type	MOL
InChI Key	HLHOSDQNPZMKJD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

296.4

MW (Da)

-0.48

ALogP

HBA

HBD

140.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL2575	Ki	5.0	5.0	10000.0	1
Dihydrofolate reductase CHEMBL1809	Ki	4.15	4.15	70794.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	10000.0	nM	5.0	Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR...	6420569
Dihydrofolate reductase	Ki	=	70794.58	nM	4.15	Inhibition of dihydrofolate reductase from Pneumocystis carinii.	7699713

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
6737433	10.1021/jm00373a016	Dihydrofolate reductase	1
6796688	10.1021/jm00144a010	Dihydrofolate reductase	1
6796688	10.1021/jm00144a010	Lacticaseibacillus casei	1
6864738	10.1021/jm00361a012	Dihydrofolate reductase	1
7057420	10.1021/jm00344a012	L5178Y	1
9379435	10.1021/jm970211n	Dihydrofolate reductase	1
7057421	10.1021/jm00344a013	L5178Y	1
3934385	10.1021/jm00150a026	Dihydrofolate reductase type 1	1

Data from ChEMBL 36 via Core Engine