Compound Detail

CHEMBL281618

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CC1(C)N=C(N)N=C(N)N1c1cccc(OCC23CC4CC(CC(C4)C2)C3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL281618
Phase	Preclinical
Structure Type	MOL
InChI Key	RSSJVHOWPFYJAW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.5

MW (Da)

3.47

ALogP

HBA

HBD

89.2

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydrofolate reductase CHEMBL1926	Ki	7.77	7.77	17.0	1
Dihydrofolate reductase CHEMBL202	Ki	6.11	6.11	776.2	1
Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614	Ki	5.51	5.51	3090.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydrofolate reductase	Ki	=	16.98	nM	7.77	Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.	7699713
Dihydrofolate reductase	Ki	=	776.25	nM	6.11	Inhibition of human dihydrofolate reductase (DHFR) enzyme	7699713
Bifunctional dihydrofolate reductase-thymidylate synthase	Ki	=	3090.3	nM	5.51	Inhibition of dihydrofolate reductase (DHFR) from Leishmania major	3599028

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

Data from ChEMBL 36 via Core Engine