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Compound Detail

CHEMBL375669

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c1ccc(CNCCOCCOCCNCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375669
Phase Preclinical
Structure Type MOL
InChI Key FQEGBHFZAGTXDY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

328.5
MW (Da)
2.60
ALogP
4
HBA
2
HBD
42.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N2O2
MW 328.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.59

Activity Summary

IC50 3 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.62 4.62 24000.0 1
NCI-H460
CHEMBL396
 IC50 4.51 4.51 31000.0 1
SW-620
CHEMBL612262
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 24000.0 nM 4.62 Antiproliferative activity against HeLa cells after 72 hrs by MTT assay 17300184
NCI-H460 IC50 = 31000.0 nM 4.51 Antiproliferative activity against H460 cells after 72 hrs by MTT assay 17300184
SW-620 IC50 = 39000.0 nM 4.41 Antiproliferative activity against SW620 cells after 72 hrs by MTT assay 17300184

Literature References

PubMed DOI Target Context # Activities
17300184 10.1021/jm061162u NCI-H460 1
17300184 10.1021/jm061162u HeLa 1
17300184 10.1021/jm061162u SW-620 1
17300184 10.1021/jm061162u MIA PaCa-2 1
17300184 10.1021/jm061162u MCF7 1

Data from ChEMBL 36 via Core Engine