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Compound Detail

CHEMBL5070773

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CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5070773
Phase Preclinical
Structure Type MOL
InChI Key YXHKYCUPYONBDS-OAHLLOKOSA-N
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
1.68
ALogP
6
HBA
0
HBD
101.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H28N2O6S2
MW 432.56
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.89

Activity Summary

IC50 6 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 7.05 6.725 90.0 2
Unchecked
CHEMBL612545
 IC50 6.93 6.65 118.5 3
BXPC-3
CHEMBL614530
 IC50 6.22 6.22 600.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.01067 hr Homo sapiens
T1/2 0.01167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 90.0 nM 7.05 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... 34982568
Unchecked IC50 = 118.5 nM 6.93 Inhibition of oxidative phosphorylation in human MIA PaCa-2 cells assessed as re... 34982568
Unchecked IC50 = 312.0 nM 6.51 Inhibition of oxidative phosphorylation complex I in human MIA PaCa-2 cells asse... 34982568
Unchecked IC50 = 310.0 nM 6.51 Cytotoxicity against human UM16 cells assessed as inhibition of cell growth 34982568
MIA PaCa-2 IC50 = 400.0 nM 6.4 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... 34982568
BXPC-3 IC50 = 600.0 nM 6.22 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 Unchecked 4
34982568 10.1021/acs.jmedchem.1c01509 MIA PaCa-2 3
34982568 10.1021/acs.jmedchem.1c01509 ADMET 2
34982568 10.1021/acs.jmedchem.1c01509 No relevant target 1
34982568 10.1021/acs.jmedchem.1c01509 BXPC-3 1
35167303 10.1021/acs.jmedchem.1c01934 MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine