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Compound Detail

CHEMBL4474950

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CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474950
Phase Preclinical
Structure Type MOL
InChI Key UNZPTMGNMILWJD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
2.54
ALogP
9
HBA
4
HBD
146.5
PSA (Ų)
0.19
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N8O4
MW 496.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.88

Activity Summary

IC50 3 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 8.46 8.46 3.5 1
MM1.S
CHEMBL4296471
 IC50 7.87 7.87 13.4 1
HCT-116
CHEMBL394
 IC50 7.29 7.29 51.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 3.5 nM 8.46 Antiproliferative activity against human Raji cells after 72 hrs by MTT assay 30629434
MM1.S IC50 = 13.4 nM 7.87 Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay 30629434
HCT-116 IC50 = 51.6 nM 7.29 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30629434

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine