Compound Detail

CHEMBL1548704

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CCN(CC)c1ccc(/C=C2\C(=O)N(c3nnc(C)c(O)n3)N=C2C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1548704
Phase	Preclinical
Structure Type	MOL
InChI Key	DPBQSCCTZVVUPC-WJDWOHSUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.4

MW (Da)

2.54

ALogP

HBA

HBD

94.8

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.59

EC50 2 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	5.68	5.68	2080.0	1
Natural resistance-associated macrophage protein 2 CHEMBL1932895	IC50	5.59	5.59	2570.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	4.48	4.48	32800.0	1
Aminopeptidase N CHEMBL4117	IC50	4.37	4.37	42630.0	1
Unchecked CHEMBL612545	EC50	4.33	4.33	46400.0	1
26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629	IC50	4.31	4.31	49400.0	1
Prothrombin CHEMBL4471	IC50	4.3	4.3	49900.0	1
72 kDa type IV collagenase CHEMBL333	IC50	4.02	4.02	96000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	2080.0	nM	5.68	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Natural resistance-associated macrophage protein 2	IC50	=	2570.0	nM	5.59	Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous ...	22154351
Matrix metalloproteinase-14	IC50	=	32800.0	nM	4.48	PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule i...	-
Aminopeptidase N	IC50	=	42630.0	nM	4.37	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep...	-
Unchecked	EC50	=	46400.0	nM	4.33	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
26S proteasome non-ATPase regulatory subunit 14	IC50	=	49400.0	nM	4.31	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F...	-
Prothrombin	IC50	=	49900.0	nM	4.3	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-
72 kDa type IV collagenase	IC50	=	96000.0	nM	4.02	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-

PubMed	DOI	Target Context	# Activities
22154351	10.1016/j.bmcl.2011.11.069	Natural resistance-associated macrophage protein 2	1
22154351	10.1016/j.bmcl.2011.11.069	HepG2	1

Data from ChEMBL 36 via Core Engine