Compound Detail

CHEMBL4546918

Enter ChEMBL ID:

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

O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CC(c2cccnc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4546918
Phase	Preclinical
Structure Type	MOL
InChI Key	BXJQNJNBPGVHBT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.4

MW (Da)

3.51

ALogP

HBA

HBD

82.6

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	8.57	8.57	2.7	1
A2780 CHEMBL614004	IC50	8.3	8.3	5.0	1
COR-L23 CHEMBL613854	IC50	7.54	7.54	29.0	1
CAKI-1 CHEMBL614067	IC50	6.22	6.22	600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinamide phosphoribosyltransferase	IC50	=	2.7	nM	8.57	Inhibition of full length recombinant human NAMPT using N15-NAM as substrate pre...	31749905
A2780	IC50	=	5.0	nM	8.3	Antiproliferative activity against human A2780 cells incubated for 72 hrs by Cel...	31749905
COR-L23	IC50	=	29.0	nM	7.54	Antiproliferative activity against human COR-L23 cells incubated for 72 hrs by C...	31749905
CAKI-1	IC50	=	600.0	nM	6.22	Antiproliferative activity against human CAKI-1 cells assessed as reduction in c...	38580317

PubMed	DOI	Target Context	# Activities
31749905	10.1021/acsmedchemlett.9b00325	Nicotinamide phosphoribosyltransferase	1
31749905	10.1021/acsmedchemlett.9b00325	COR-L23	1
31749905	10.1021/acsmedchemlett.9b00325	A2780	1
38580317	10.1021/acs.jmedchem.3c02112	CAKI-1	1

Data from ChEMBL 36 via Core Engine