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Compound Detail

CHEMBL242814

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COc1cc2c3c(c4ccc(OC(C)C)cc4c2cc1OC)CN1CCCC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242814
Phase Preclinical
Structure Type MOL
InChI Key IFGOTDRVPIDXQU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
5.32
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29NO3
MW 391.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.17

Activity Summary

IC50 3 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.72 7.72 19.2 1
HT-1080
CHEMBL614580
 IC50 7.63 7.63 23.6 1
A549
CHEMBL392
 IC50 7.39 7.39 40.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 19.2 nM 7.72 Cytotoxicity against human HCT116 cells by SRB assay 17049857
HT-1080 IC50 = 23.6 nM 7.63 Cytotoxicity against human HT1080 cells by SRB assay 17049857
A549 IC50 = 40.5 nM 7.39 Cytotoxicity against human A549 cells by SRB assay 17049857

Literature References

PubMed DOI Target Context # Activities
17049857 10.1016/j.bmcl.2006.09.080 HCT-116 1
17049857 10.1016/j.bmcl.2006.09.080 HT-1080 1
17049857 10.1016/j.bmcl.2006.09.080 A549 1

Data from ChEMBL 36 via Core Engine