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Compound Detail

CHEMBL4441869

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

Basic Information

ChEMBL ID CHEMBL4441869
Phase Preclinical
Structure Type MOL
InChI Key PQDDXCSGBTXVFD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
3.32
ALogP
9
HBA
4
HBD
146.5
PSA (Ų)
0.16
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 C26H36N8O4
MW 524.63
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.99

Activity Summary

IC50 3 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 7.37 7.37 42.5 1
MM1.S
CHEMBL4296471
 IC50 7.08 7.08 83.4 1
HCT-116
CHEMBL394
 IC50 6.98 6.98 103.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 42.5 nM 7.37 Antiproliferative activity against human Raji cells after 72 hrs by MTT assay 30629434
MM1.S IC50 = 83.4 nM 7.08 Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay 30629434
HCT-116 IC50 = 103.9 nM 6.98 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