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Compound Detail

CHEMBL4545617

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COc1cccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4545617
Phase Preclinical
Structure Type MOL
InChI Key MFWFUJIFMIOEBS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

588.7
MW (Da)
4.44
ALogP
10
HBA
4
HBD
155.8
PSA (Ų)
0.11
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 C30H36N8O5
MW 588.67
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.78

Activity Summary

IC50 2 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 6.61 6.61 247.3 1
MM1.S
CHEMBL4296471
 IC50 6.33 6.33 464.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 247.3 nM 6.61 Antiproliferative activity against human Raji cells after 72 hrs by MTT assay 30629434
MM1.S IC50 = 464.3 nM 6.33 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 Raji 1
30629434 10.1021/acs.jmedchem.8b01825 MM1.S 1
30629434 10.1021/acs.jmedchem.8b01825 HCT-116 1

Data from ChEMBL 36 via Core Engine