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Compound Detail

CHEMBL4287134

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CCCCN(CCCC)CCCCCOc1c(-c2ccc(OC)c(OC)c2)oc2cc(OC)ccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287134
Phase Preclinical
Structure Type MOL
InChI Key CTHLIWABBZOZHX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

525.7
MW (Da)
6.94
ALogP
7
HBA
0
HBD
70.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H43NO6
MW 525.69
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.06

Activity Summary

IC50 3 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.28 5.28 5200.0 1
LNCaP
CHEMBL612518
 IC50 4.91 4.91 12400.0 1
DU-145
CHEMBL613508
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 5200.0 nM 5.28 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 12400.0 nM 4.91 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
DU-145 IC50 = 26000.0 nM 4.58 Antiproliferative activity against human DU145 cells after 3 days by WST-1 assay 30165345

Literature References

PubMed DOI Target Context # Activities
30165345 10.1016/j.ejmech.2018.08.047 PC-3 1
30165345 10.1016/j.ejmech.2018.08.047 DU-145 1
30165345 10.1016/j.ejmech.2018.08.047 LNCaP 1

Data from ChEMBL 36 via Core Engine