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Compound Detail

CHEMBL4290838

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CCCCCN(CCCCC)CCCOc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290838
Phase Preclinical
Structure Type MOL
InChI Key QMNOHESXGYQVQP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

495.7
MW (Da)
6.93
ALogP
6
HBA
0
HBD
61.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H41NO5
MW 495.66
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.04

Activity Summary

IC50 3 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.62 5.62 2400.0 1
LNCaP
CHEMBL612518
 IC50 5.32 5.32 4800.0 1
DU-145
CHEMBL613508
 IC50 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 4800.0 nM 5.32 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
DU-145 IC50 = 12800.0 nM 4.89 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