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Compound Detail

CHEMBL4471554

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

Basic Information

ChEMBL ID CHEMBL4471554
Phase Preclinical
Structure Type MOL
InChI Key PMNJYBYIFJCBRH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

540.6
MW (Da)
2.29
ALogP
10
HBA
5
HBD
166.8
PSA (Ų)
0.13
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N8O5
MW 540.63
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.80

Activity Summary

IC50 3 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 6.82 6.82 152.6 1
MM1.S
CHEMBL4296471
 IC50 6.51 6.51 305.4 1
HCT-116
CHEMBL394
 IC50 6.36 6.36 440.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 152.6 nM 6.82 Antiproliferative activity against human Raji cells after 72 hrs by MTT assay 30629434
MM1.S IC50 = 305.4 nM 6.51 Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay 30629434
HCT-116 IC50 = 440.7 nM 6.36 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