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Compound Detail

CHEMBL5428441

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

Basic Information

ChEMBL ID CHEMBL5428441
Phase Preclinical
Structure Type MOL
InChI Key NZJYMBVXZNKBSD-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
3.85
ALogP
6
HBA
2
HBD
123.6
PSA (Ų)
0.21
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N6O3S
MW 472.62
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.55

Activity Summary

IC50 11 meas. best 10.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ML-2
CHEMBL614356
 IC50 10.74 10.35 0.0 2
RPMI-8226
CHEMBL614882
 IC50 10.0 9.9 0.1 2
Jurkat
CHEMBL397
 IC50 9.82 9.625 0.1 2
NAMALVA
CHEMBL614049
 IC50 9.64 9.64 0.2 1
MIA PaCa-2
CHEMBL614725
 IC50 9.6 9.6 0.2 1
NB-4
CHEMBL614188
 IC50 9.4 9.4 0.4 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.46 8.46 3.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ML-2 IC50 = 0.018 nM 10.74 Cytotoxicity against human ML-2 cells assessed as inhibition of cell viability a... 36787658
RPMI-8226 IC50 = 0.1 nM 10.0 Antitumor activity in human RPMI-8226 cells assessed as inhibition of intracellu... 36787658
ML-2 IC50 = 0.11 nM 9.96 Antitumor activity in human ML-2 cells assessed as inhibition of intracellular N... 36787658
Jurkat IC50 = 0.15 nM 9.82 Cytotoxicity against human Jurkat cells assessed as inhibition of cell viability... 36787658
RPMI-8226 IC50 = 0.16 nM 9.8 Cytotoxicity against human RPMI-8226 cells assessed as inhibition of cell viabil... 36787658
NAMALVA IC50 = 0.23 nM 9.64 Cytotoxicity against human NAMALVA cells assessed as inhibition of cell viabilit... 36787658
MIA PaCa-2 IC50 = 0.25 nM 9.6 Antitumor activity in human MIA PaCa-2 cells assessed as intracellular NAD+ depl... 36787658
Jurkat IC50 = 0.37 nM 9.43 Antitumor activity in human Jurkat cells assessed as inhibition of intracellular... 36787658
NB-4 IC50 = 0.4 nM 9.4 Cytotoxicity against human NB4 cells assessed as inhibition of cell viability at... 36787658
Nicotinamide phosphoribosyltransferase IC50 = 3.5 nM 8.46 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 5
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