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Compound Detail

CHEMBL5421145

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N#C/N=C(\NCCCCCCC(=O)N(Cc1ccco1)C1CCCC1)Nc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421145
Phase Preclinical
Structure Type MOL
InChI Key ATRLGQHJHYSZGQ-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
4.44
ALogP
5
HBA
2
HBD
106.5
PSA (Ų)
0.23
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N6O2
MW 436.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.67

Activity Summary

IC50 11 meas. best 10.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ML-2
CHEMBL614356
 IC50 10.34 10.32 0.0 2
RPMI-8226
CHEMBL614882
 IC50 10.3 9.935 0.1 2
Jurkat
CHEMBL397
 IC50 10.05 9.875 0.1 2
NAMALVA
CHEMBL614049
 IC50 9.48 9.48 0.3 1
MIA PaCa-2
CHEMBL614725
 IC50 9.35 9.205 0.5 2
NB-4
CHEMBL614188
 IC50 9.22 9.22 0.6 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.91 7.91 12.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ML-2 IC50 = 0.046 nM 10.34 Cytotoxicity against human ML-2 cells assessed as inhibition of cell viability a... 36787658
ML-2 IC50 = 0.05 nM 10.3 Antitumor activity in human ML-2 cells assessed as inhibition of intracellular N... 36787658
RPMI-8226 IC50 = 0.05 nM 10.3 Antitumor activity in human RPMI-8226 cells assessed as inhibition of intracellu... 36787658
Jurkat IC50 = 0.09 nM 10.05 Antitumor activity in human Jurkat cells assessed as inhibition of intracellular... 36787658
Jurkat IC50 = 0.2 nM 9.7 Cytotoxicity against human Jurkat cells assessed as inhibition of cell viability... 36787658
RPMI-8226 IC50 = 0.27 nM 9.57 Cytotoxicity against human RPMI-8226 cells assessed as inhibition of cell viabil... 36787658
NAMALVA IC50 = 0.33 nM 9.48 Cytotoxicity against human NAMALVA cells assessed as inhibition of cell viabilit... 36787658
MIA PaCa-2 IC50 = 0.45 nM 9.35 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell viabi... 36787658
NB-4 IC50 = 0.6 nM 9.22 Cytotoxicity against human NB4 cells assessed as inhibition of cell viability at... 36787658
MIA PaCa-2 IC50 = 0.88 nM 9.06 Antitumor activity in human MIA PaCa-2 cells assessed as intracellular NAD+ depl... 36787658
Nicotinamide phosphoribosyltransferase IC50 = 12.45 nM 7.91 Inhibition of full-length recombinant human NAMPT (2 to 491 residues) expressed ... 36787658

Literature References

PubMed DOI Target Context # Activities
36787658 10.1016/j.ejmech.2023.115170 ML-2 15
36787658 10.1016/j.ejmech.2023.115170 Jurkat 15
36787658 10.1016/j.ejmech.2023.115170 RPMI-8226 12
36787658 10.1016/j.ejmech.2023.115170 MIA PaCa-2 2
36787658 10.1016/j.ejmech.2023.115170 Nicotinamide phosphoribosyltransferase 1
36787658 10.1016/j.ejmech.2023.115170 NAMALVA 1
36787658 10.1016/j.ejmech.2023.115170 NB-4 1

Data from ChEMBL 36 via Core Engine