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Compound Detail

CHEMBL242815

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COc1ccc2c3c(c4cc(O)c(OC)cc4c2c1)CC1CCCN1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242815
Phase Preclinical
Structure Type MOL
InChI Key GMVXEWJUDYQWDS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
4.24
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO3
MW 349.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.75

Activity Summary

IC50 2 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.17 7.17 68.3 1
HT-1080
CHEMBL614580
 IC50 7.14 7.14 72.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 68.3 nM 7.17 Cytotoxicity against human HCT116 cells by SRB assay 17049857
HT-1080 IC50 = 72.6 nM 7.14 Cytotoxicity against human HT1080 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