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Compound Detail

CHEMBL4534811

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O=C(CCCCCCn1ncc2c(N3CCOCC3)nc(-c3ccoc3)nc21)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4534811
Phase Preclinical
Structure Type MOL
InChI Key NTABCNROLFUFMZ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
2.38
ALogP
9
HBA
2
HBD
118.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N6O4
MW 414.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 4 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 8.11 8.11 7.7 1
MM1.S
CHEMBL4296471
 IC50 7.81 7.81 15.6 1
HCT-116
CHEMBL394
 IC50 7.46 7.46 34.9 1
MCF7
CHEMBL387
 IC50 6.81 6.81 156.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 7.7 nM 8.11 Antiproliferative activity against human Raji cells after 72 hrs by MTT assay 30629434
MM1.S IC50 = 15.6 nM 7.81 Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay 30629434
HCT-116 IC50 = 34.9 nM 7.46 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30629434
MCF7 IC50 = 156.0 nM 6.81 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 HCT-116 1
30629434 10.1021/acs.jmedchem.8b01825 Raji 1
30629434 10.1021/acs.jmedchem.8b01825 PI3-kinase p110-alpha/p85-alpha 1
30629434 10.1021/acs.jmedchem.8b01825 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine