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Compound Detail

CHEMBL5081343

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CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(C)no3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081343
Phase Preclinical
Structure Type MOL
InChI Key WJHVSDHXOGUPMX-OAHLLOKOSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
1.98
ALogP
7
HBA
0
HBD
113.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N4O5S2
MW 442.56
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.37

Activity Summary

IC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 6.16 5.775 700.0 2
BXPC-3
CHEMBL614530
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 700.0 nM 6.16 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... 34982568
BXPC-3 IC50 = 2900.0 nM 5.54 Cytotoxicity against human BXPC-3 cells assessed as inhibition of cell growth in... 34982568
MIA PaCa-2 IC50 = 4100.0 nM 5.39 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... 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