Compound Detail

CHEMBL611984

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Cc1cccc(C(C)C)c1Sc1oc2nc(N)nc(N)c2c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL611984
Phase	Preclinical
Structure Type	MOL
InChI Key	FRCJZUGCJHVMGL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.4

MW (Da)

4.28

ALogP

HBA

HBD

91.0

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425	IC50	4.79	4.79	16200.0	1
Dihydrofolate reductase CHEMBL5457	IC50	4.63	4.63	23400.0	1
Dihydrofolate reductase CHEMBL2363	IC50	4.61	4.61	24300.0	1
Dihydrofolate reductase CHEMBL1926	IC50	4.44	4.44	36500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase	IC50	=	16200.0	nM	4.79	Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry	20056546
Dihydrofolate reductase	IC50	=	23400.0	nM	4.63	Inhibition of Mycobacterium avium DHFR at 37 degC by spectrophotometry	20056546
Dihydrofolate reductase	IC50	=	24300.0	nM	4.61	Inhibition of rat liver DHFR at 37 degC by spectrophotometry	20056546
Dihydrofolate reductase	IC50	=	36500.0	nM	4.44	Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry	20056546

PubMed	DOI	Target Context	# Activities
20056546	10.1016/j.bmc.2009.11.029	Dihydrofolate reductase	5
20056546	10.1016/j.bmc.2009.11.029	Unchecked	4
20056546	10.1016/j.bmc.2009.11.029	Bifunctional dihydrofolate reductase-thymidylate synthase	1
20056546	10.1016/j.bmc.2009.11.029	Thymidylate synthase	1

Data from ChEMBL 36 via Core Engine