Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5396894

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=S(=O)(CCCCCCNC(=S)Nc1cccnc1)N(Cc1ccco1)C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5396894
Phase Preclinical
Structure Type MOL
InChI Key KLEPYEKBBLKJGO-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

464.7
MW (Da)
4.30
ALogP
5
HBA
2
HBD
87.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N4O3S2
MW 464.66
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.88

Activity Summary

IC50 6 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 9.37 8.58 0.4 2
ML-2
CHEMBL614356
 IC50 8.51 8.51 3.1 1
NAMALVA
CHEMBL614049
 IC50 8.37 8.37 4.2 1
RPMI-8226
CHEMBL614882
 IC50 7.7 7.7 20.1 1
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.16 7.16 69.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 0.43 nM 9.37 Antitumor activity in human MIA PaCa-2 cells assessed as intracellular NAD+ depl... 36787658
ML-2 IC50 = 3.1 nM 8.51 Cytotoxicity against human ML-2 cells assessed as inhibition of cell viability a... 36787658
NAMALVA IC50 = 4.23 nM 8.37 Cytotoxicity against human NAMALVA cells assessed as inhibition of cell viabilit... 36787658
MIA PaCa-2 IC50 = 16.4 nM 7.79 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell viabi... 36787658
RPMI-8226 IC50 = 20.15 nM 7.7 Cytotoxicity against human RPMI-8226 cells assessed as inhibition of cell viabil... 36787658
Nicotinamide phosphoribosyltransferase IC50 = 69.1 nM 7.16 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 MIA PaCa-2 2
36787658 10.1016/j.ejmech.2023.115170 Nicotinamide phosphoribosyltransferase 1
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