Compound Detail

CHEMBL3785981

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CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)/C=C/c2ccccc2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3785981
Phase	Preclinical
Structure Type	MOL
InChI Key	MBDLCBUNBNTEBP-FNXZNAJJSA-N
Parent Compound	CHEMBL3787777
Active Moiety	CHEMBL3787777

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.4

MW (Da)

2.77

ALogP

HBA

HBD

97.1

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	4.9	4.815	12600.0	2
Dihydrofolate reductase CHEMBL202	IC50	4.25	4.25	56400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	12600.0	nM	4.9	Inhibition of rat liver thioredoxin reductase after 60 mins by DTNB reduction as...	26994844
Unchecked	IC50	=	18600.0	nM	4.73	Inhibition of rat liver thioredoxin reductase after 30 mins by DTNB reduction as...	26994844
Dihydrofolate reductase	IC50	=	56400.0	nM	4.25	Inhibition of human recombinant dihydrofolate reductase using dihydrofolate as s...	26994844

PubMed	DOI	Target Context	# Activities
26994844	10.1016/j.ejmech.2016.03.002	MCF7	2
26994844	10.1016/j.ejmech.2016.03.002	NON-PROTEIN TARGET	2
26994844	10.1016/j.ejmech.2016.03.002	Unchecked	2
26994844	10.1016/j.ejmech.2016.03.002	Dihydrofolate reductase	1

Data from ChEMBL 36 via Core Engine