Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4475161

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CS(=O)(=O)c1ccc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475161
Phase Preclinical
Structure Type MOL
InChI Key UCXHBKOPNAYRAP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
2.19
ALogP
10
HBA
2
HBD
139.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N6O5S
MW 502.60
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.86

Activity Summary

IC50 3 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.12 7.12 76.5 1
Raji
CHEMBL614628
 IC50 6.95 6.95 111.4 1
MM1.S
CHEMBL4296471
 IC50 6.77 6.77 168.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 76.5 nM 7.12 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30629434
Raji IC50 = 111.4 nM 6.95 Antiproliferative activity against human Raji cells after 72 hrs by MTT assay 30629434
MM1.S IC50 = 168.1 nM 6.77 Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay 30629434

Literature References

PubMed DOI Target Context # Activities
30629434 10.1021/acs.jmedchem.8b01825 MCF7 1
30629434 10.1021/acs.jmedchem.8b01825 MM1.S 1
30629434 10.1021/acs.jmedchem.8b01825 HCT-116 1
30629434 10.1021/acs.jmedchem.8b01825 Raji 1
30629434 10.1021/acs.jmedchem.8b01825 PI3-kinase p110-alpha/p85-alpha 1
30629434 10.1021/acs.jmedchem.8b01825 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine