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Compound Detail

CHEMBL3623795

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COc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)CN1CCCC[C@@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3623795
Phase Preclinical
Structure Type MOL
InChI Key PQRKJBDDRMUNBV-MRXNPFEDSA-N
6
Targets
7
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
4.29
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O4S
MW 440.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.17

Activity Summary

IC50 7 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.47 9.375 0.3 2
MDA-MB-231
CHEMBL400
 IC50 9.42 9.42 0.4 1
CAKI-1
CHEMBL614067
 IC50 9.37 9.37 0.4 1
A549
CHEMBL392
 IC50 9.34 9.34 0.5 1
HCT-116
CHEMBL394
 IC50 9.32 9.32 0.5 1
PC-3
CHEMBL390
 IC50 9.12 9.12 0.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 84.0 ng.hr.mL-1 Mus musculus
AUC 251.0 ng.hr.mL-1 Mus musculus
CL 208.33 mL.min-1.kg-1 Mus musculus
Cmax 178.86 nM Mus musculus
F 29.9 % Mus musculus
T1/2 1.8 hr Mus musculus
T1/2 1.2 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.34 nM 9.47 Cytotoxicity against human SKHEP1 cells assessed as growth inhibition after 72 h... 26393416
MDA-MB-231 IC50 = 0.38 nM 9.42 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... 26393416
CAKI-1 IC50 = 0.43 nM 9.37 Cytotoxicity against human Caki1 cells assessed as growth inhibition after 72 hr... 26393416
A549 IC50 = 0.46 nM 9.34 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 26393416
HCT-116 IC50 = 0.48 nM 9.32 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 26393416
NON-PROTEIN TARGET IC50 = 0.52 nM 9.28 Cytotoxicity against human SNU638 cells assessed as growth inhibition after 72 h... 26393416
PC-3 IC50 = 0.75 nM 9.12 Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ... 26393416

Literature References

PubMed DOI Target Context # Activities
26393416 10.1021/acs.jmedchem.5b00764 CAKI-1 38
26393416 10.1021/acs.jmedchem.5b00764 Mus musculus 12
26393416 10.1021/acs.jmedchem.5b00764 Molecular identity unknown 9
26393416 10.1021/acs.jmedchem.5b00764 MAP kinase p38 7
26393416 10.1021/acs.jmedchem.5b00764 NON-PROTEIN TARGET 6
26393416 10.1021/acs.jmedchem.5b00764 PC-3 3
26393416 10.1021/acs.jmedchem.5b00764 A549 3
26393416 10.1021/acs.jmedchem.5b00764 MDA-MB-231 3
26393416 10.1021/acs.jmedchem.5b00764 HCT-116 3
26393416 10.1021/acs.jmedchem.5b00764 c-Jun N-terminal kinase, JNK 3
26393416 10.1021/acs.jmedchem.5b00764 SK-HEP1 2
26393416 10.1021/acs.jmedchem.5b00764 SNU-638 2
26393416 10.1021/acs.jmedchem.5b00764 No relevant target 2

Data from ChEMBL 36 via Core Engine