Compound Detail

CHEMBL5437893

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O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2N(CCCl)CCCl)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5437893
Phase	Preclinical
Structure Type	MOL
InChI Key	NEXCVAGOUWBJDD-ZHACJKMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

531.5

MW (Da)

5.22

ALogP

HBA

HBD

65.5

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 9.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	9.8	9.8	0.2	1
LN-18 CHEMBL4296458	IC50	7.5	7.5	31.3	1
Unchecked CHEMBL612545	IC50	7.29	7.29	51.6	1
CT26 CHEMBL613866	IC50	7.27	7.27	53.8	1
B16 CHEMBL381	IC50	7.14	7.14	72.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinamide phosphoribosyltransferase	IC50	=	0.16	nM	9.8	Inhibition of recombinant human NAMPT preincubated for 5 mins followed by NAM ad...	38060985
LN-18	IC50	=	31.3	nM	7.5	Antitumor activity against human LN-18 cells assessed as inhibition of cell viab...	38060985
Unchecked	IC50	=	51.6	nM	7.29	Antitumor activity against human Hepa1-6 cells assessed as inhibition of cell vi...	38060985
CT26	IC50	=	53.8	nM	7.27	Antitumor activity against mouse CT26 cells assessed as inhibition of cell viabi...	38060985
B16	IC50	=	72.5	nM	7.14	Antitumor activity against mouse B16 cells assessed as inhibition of cell viabil...	38060985

PubMed	DOI	Target Context	# Activities
38060985	10.1021/acs.jmedchem.3c01362	CT26	2
38060985	10.1021/acs.jmedchem.3c01362	Nicotinamide phosphoribosyltransferase	1
38060985	10.1021/acs.jmedchem.3c01362	B16	1
38060985	10.1021/acs.jmedchem.3c01362	LN-18	1
38060985	10.1021/acs.jmedchem.3c01362	Unchecked	1

Data from ChEMBL 36 via Core Engine