Compound Detail

CHEMBL5413890

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N#C/N=C(\NCCCCCCC(=O)N(Cc1ccco1)c1ccc([N+](=O)[O-])cc1)Nc1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5413890
Phase	Preclinical
Structure Type	MOL
InChI Key	XONLTJFZERSEBX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.5

MW (Da)

4.61

ALogP

HBA

HBD

149.7

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 9.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MIA PaCa-2 CHEMBL614725	IC50	9.85	9.265	0.1	2
ML-2 CHEMBL614356	IC50	9.49	9.49	0.3	1
NAMALVA CHEMBL614049	IC50	8.86	8.86	1.4	1
RPMI-8226 CHEMBL614882	IC50	8.67	8.67	2.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MIA PaCa-2	IC50	=	0.14	nM	9.85	Antitumor activity in human MIA PaCa-2 cells assessed as intracellular NAD+ depl...	36787658
ML-2	IC50	=	0.32	nM	9.49	Cytotoxicity against human ML-2 cells assessed as inhibition of cell viability a...	36787658
NAMALVA	IC50	=	1.39	nM	8.86	Cytotoxicity against human NAMALVA cells assessed as inhibition of cell viabilit...	36787658
MIA PaCa-2	IC50	=	2.1	nM	8.68	Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell viabi...	36787658
RPMI-8226	IC50	=	2.13	nM	8.67	Cytotoxicity against human RPMI-8226 cells assessed as inhibition of cell viabil...	36787658

PubMed	DOI	Target Context	# Activities
36787658	10.1016/j.ejmech.2023.115170	MIA PaCa-2	2
36787658	10.1016/j.ejmech.2023.115170	ML-2	1
36787658	10.1016/j.ejmech.2023.115170	NAMALVA	1
36787658	10.1016/j.ejmech.2023.115170	RPMI-8226	1

Data from ChEMBL 36 via Core Engine