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Compound Detail

CHEMBL5416318

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N#C/N=C(\NCCCCCCn1cc(CN(Cc2ccco2)C2CCCC2)nn1)Nc1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416318
Phase Preclinical
Structure Type MOL
InChI Key FFGGFADZFKQZOD-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

489.6
MW (Da)
4.31
ALogP
8
HBA
2
HBD
120.2
PSA (Ų)
0.16
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N9O
MW 489.63
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.96

Activity Summary

IC50 11 meas. best 10.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ML-2
CHEMBL614356
 IC50 10.31 10.18 0.0 2
RPMI-8226
CHEMBL614882
 IC50 10.22 9.775 0.1 2
Jurkat
CHEMBL397
 IC50 9.7 9.5 0.2 2
NAMALVA
CHEMBL614049
 IC50 9.44 9.44 0.4 1
NB-4
CHEMBL614188
 IC50 9.15 9.15 0.7 1
MIA PaCa-2
CHEMBL614725
 IC50 8.83 8.69 1.5 2
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ML-2 IC50 = 0.049 nM 10.31 Cytotoxicity against human ML-2 cells assessed as inhibition of cell viability a... 36787658
RPMI-8226 IC50 = 0.06 nM 10.22 Antitumor activity in human RPMI-8226 cells assessed as inhibition of intracellu... 36787658
ML-2 IC50 = 0.09 nM 10.05 Antitumor activity in human ML-2 cells assessed as inhibition of intracellular N... 36787658
Jurkat IC50 = 0.2 nM 9.7 Antitumor activity in human Jurkat cells assessed as inhibition of intracellular... 36787658
NAMALVA IC50 = 0.36 nM 9.44 Cytotoxicity against human NAMALVA cells assessed as inhibition of cell viabilit... 36787658
RPMI-8226 IC50 = 0.47 nM 9.33 Cytotoxicity against human RPMI-8226 cells assessed as inhibition of cell viabil... 36787658
Jurkat IC50 = 0.5 nM 9.3 Cytotoxicity against human Jurkat cells assessed as inhibition of cell viability... 36787658
NB-4 IC50 = 0.7 nM 9.15 Cytotoxicity against human NB4 cells assessed as inhibition of cell viability at... 36787658
MIA PaCa-2 IC50 = 1.48 nM 8.83 Antitumor activity in human MIA PaCa-2 cells assessed as intracellular NAD+ depl... 36787658
MIA PaCa-2 IC50 = 2.81 nM 8.55 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell viabi... 36787658
Nicotinamide phosphoribosyltransferase IC50 = 4.98 nM 8.3 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 3
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