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Compound Detail

CHEMBL4444776

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O=C1CCC(N2Cc3c(SCc4ccc(Cl)cc4)cccc3C2=O)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444776
Phase Preclinical
Structure Type MOL
InChI Key QYYXKZHOAPWNET-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
8
PK Parameters
12
Publications
0
Known Names

Molecular Properties

400.9
MW (Da)
3.39
ALogP
4
HBA
1
HBD
66.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClN2O3S
MW 400.89
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.61

Activity Summary

IC50 3 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 IC50 8.96 8.96 1.1 1
Unchecked
CHEMBL612545
 IC50 8.64 8.64 2.3 1
RPMI-8226
CHEMBL614882
 IC50 8.26 8.26 5.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 755.0 ng.hr.mL-1 Mus musculus
AUC 428.0 ng.hr.mL-1 Mus musculus
CL 196.0 mL.min-1.kg-1 Mus musculus
Cmax 705.93 nM Mus musculus
F 39.2 % Mus musculus
MRT 0.94 hr Mus musculus
T1/2 1.89 hr Mus musculus
Tmax 0.83 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S IC50 = 1.1 nM 8.96 Antiproliferative activity against human MM1S cells measured after 168 hrs by Ce... 31125896
Unchecked IC50 = 2.3 nM 8.64 Antiproliferative activity against human Mino cells measured after 72 hrs by Cel... 31125896
RPMI-8226 IC50 = 5.5 nM 8.26 Antiproliferative activity against human RPMI8226 cells measured after 72 hrs by... 31125896

Literature References

PubMed DOI Target Context # Activities
31125896 10.1016/j.ejmech.2019.05.035 ADMET 13
31125896 10.1016/j.ejmech.2019.05.035 RPMI-8226 4
31125896 10.1016/j.ejmech.2019.05.035 Kasumi 1 1
31125896 10.1016/j.ejmech.2019.05.035 THP-1 1
31125896 10.1016/j.ejmech.2019.05.035 U-266 1
31125896 10.1016/j.ejmech.2019.05.035 PBMC 1
31125896 10.1016/j.ejmech.2019.05.035 Raji 1
31125896 10.1016/j.ejmech.2019.05.035 JeKo-1 1
31125896 10.1016/j.ejmech.2019.05.035 Z-138 1
31125896 10.1016/j.ejmech.2019.05.035 MM1.S 1
31125896 10.1016/j.ejmech.2019.05.035 Unchecked 1
31125896 10.1016/j.ejmech.2019.05.035 MV4-11 1

Data from ChEMBL 36 via Core Engine