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Compound Detail

CHEMBL4460325

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COc1ccc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460325
Phase Preclinical
Structure Type MOL
InChI Key RRKCMAWRPZNASM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
2.19
ALogP
10
HBA
2
HBD
127.5
PSA (Ų)
0.27
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 C22H29N7O4
MW 455.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.92

Activity Summary

IC50 3 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 7.35 7.35 44.9 1
HCT-116
CHEMBL394
 IC50 7.17 7.17 66.9 1
MCF7
CHEMBL387
 IC50 6.43 6.43 372.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 44.9 nM 7.35 Antiproliferative activity against human Raji cells after 72 hrs by MTT assay 30629434
HCT-116 IC50 = 66.9 nM 7.17 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30629434
MCF7 IC50 = 372.4 nM 6.43 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30629434

Literature References

PubMed DOI Target Context # Activities
30629434 10.1021/acs.jmedchem.8b01825 MCF7 1
30629434 10.1021/acs.jmedchem.8b01825 MM1.S 1
30629434 10.1021/acs.jmedchem.8b01825 PI3-kinase p110-alpha/p85-alpha 1
30629434 10.1021/acs.jmedchem.8b01825 HCT-116 1
30629434 10.1021/acs.jmedchem.8b01825 Raji 1
30629434 10.1021/acs.jmedchem.8b01825 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine