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Compound Detail

CHEMBL4471683

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O=C(CCCCCCn1ncc2c(N3CCOCC3)nc(-c3ccc(NC(=O)NCCO)cc3)nc21)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471683
Phase Preclinical
Structure Type MOL
InChI Key YDOKLWLDZRKION-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
1.90
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 C25H34N8O5
MW 526.60
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.86

Activity Summary

IC50 3 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.24 7.24 57.2 1
MM1.S
CHEMBL4296471
 IC50 7.22 7.22 60.3 1
Raji
CHEMBL614628
 IC50 7.21 7.21 61.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 57.2 nM 7.24 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30629434
MM1.S IC50 = 60.3 nM 7.22 Antiproliferative activity against human MM1S cells after 72 hrs by MTT assay 30629434
Raji IC50 = 61.08 nM 7.21 Antiproliferative activity against human Raji 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