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Compound Detail

CHEMBL430000

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

Basic Information

ChEMBL ID CHEMBL430000
Phase Preclinical
Structure Type MOL
InChI Key BXQUEIYFQXNLLH-UHFFFAOYSA-N
1
Targets
1
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 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.11 6.11 783.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 783.2 nM 6.11 Cytotoxicity against human HCT116 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