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Compound Detail

CHEMBL5078578

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CCCN(CCC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)OCC)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5078578
Phase Preclinical
Structure Type MOL
InChI Key UKEQTOCCTWVQHS-QGZVFWFLSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
2.46
ALogP
6
HBA
0
HBD
101.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32N2O6S2
MW 460.62
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.77

Activity Summary

IC50 3 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 6.22 5.93 600.0 2
BXPC-3
CHEMBL614530
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 600.0 nM 6.22 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... 34982568
MIA PaCa-2 IC50 = 2300.0 nM 5.64 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... 34982568
BXPC-3 IC50 = 2500.0 nM 5.6 Cytotoxicity against human BXPC-3 cells assessed as inhibition of cell growth in... 34982568

Literature References

PubMed DOI Target Context # Activities
34982568 10.1021/acs.jmedchem.1c01509 MIA PaCa-2 3
34982568 10.1021/acs.jmedchem.1c01509 BXPC-3 1

Data from ChEMBL 36 via Core Engine