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Compound Detail

CHEMBL4559849

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Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4559849
Phase Preclinical
Structure Type MOL
InChI Key UEZXJOWWVBEHKQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

572.7
MW (Da)
4.74
ALogP
9
HBA
4
HBD
146.5
PSA (Ų)
0.11
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N8O4
MW 572.67
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.68

Activity Summary

IC50 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 7.66 7.66 22.1 1
MM1.S
CHEMBL4296471
 IC50 7.61 7.61 24.7 1
HCT-116
CHEMBL394
 IC50 7.58 7.58 26.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 22.1 nM 7.66 Antiproliferative activity against human Raji cells after 72 hrs by MTT assay 30629434
MM1.S IC50 = 24.7 nM 7.61 Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay 30629434
HCT-116 IC50 = 26.1 nM 7.58 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 Raji 1
30629434 10.1021/acs.jmedchem.8b01825 HCT-116 1

Data from ChEMBL 36 via Core Engine