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Compound Detail

CHEMBL551159

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COc1ccc2c(CN3CCCC(=O)C3)cc3cc4c(cc3c2c1)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551159
Phase Preclinical
Structure Type MOL
InChI Key DAJYJDAMZUMHJA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
3.90
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21NO4
MW 363.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.05

Activity Summary

IC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.1 6.1 800.0 1
KB
CHEMBL398
 IC50 6.08 6.08 830.0 1
DU-145
CHEMBL613508
 IC50 5.97 5.97 1070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 800.0 nM 6.1 Anticancer activity against human A549 cells after 72 hrs by SRB assay 19645447
KB IC50 = 830.0 nM 6.08 Anticancer activity against human KB cells after 72 hrs by SRB assay 19645447
DU-145 IC50 = 1070.0 nM 5.97 Anticancer activity against human DU145 cells after 72 hrs by SRB assay 19645447

Literature References

PubMed DOI Target Context # Activities
19645447 10.1021/jm9009263 KB 1
19645447 10.1021/jm9009263 A549 1
19645447 10.1021/jm9009263 DU-145 1

Data from ChEMBL 36 via Core Engine