Compound Detail

CHEMBL227009

Enter ChEMBL ID:

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

CCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL227009
Phase	Preclinical
Structure Type	MOL
InChI Key	MJJOMTPSVQORHF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

2.85

ALogP

HBA

HBD

112.1

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.98	6.52	104.3	2
Dihydrofolate reductase CHEMBL202	IC50	5.24	5.24	5800.0	1
Dihydrofolate reductase CHEMBL1926	IC50	5.22	5.22	6040.0	1
Dihydrofolate reductase CHEMBL5457	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	104.3	nM	6.98	Inhibition of Mycobacterium avium DHFR using dihydrofolic acid substrate and NAD...	18605720
Unchecked	IC50	=	870.0	nM	6.06	Inhibition of Escherichia coli DHFR	17552508
Dihydrofolate reductase	IC50	=	5800.0	nM	5.24	Inhibition of human DHFR	17552508
Dihydrofolate reductase	IC50	=	6040.0	nM	5.22	Inhibition of Pneumocystis carinii DHFR using dihydrofolic acid substrate and NA...	18605720
Dihydrofolate reductase	IC50	=	100000.0	nM	4.0	Inhibition of Mycobacterium avium DHFR	17552508

PubMed	DOI	Target Context	# Activities
17552508	10.1021/jm070165j	Unchecked	5
17552508	10.1021/jm070165j	Dihydrofolate reductase	4
18605720	10.1021/jm800244v	Unchecked	3
18605720	10.1021/jm800244v	Dihydrofolate reductase	2
17552508	10.1021/jm070165j	Bifunctional dihydrofolate reductase-thymidylate synthase	1

Data from ChEMBL 36 via Core Engine