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Compound Detail

CHEMBL2347592

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COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1(CO)CCCN1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2347592
Phase Preclinical
Structure Type MOL
InChI Key KSSDYLDWAFPPIT-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.90
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27NO4
MW 393.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.43

Activity Summary

IC50 7 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.28 7.28 53.0 1
SNU-638
CHEMBL614935
 IC50 7.04 7.04 92.0 1
SK-HEP1
CHEMBL614912
 IC50 7.0 7.0 100.0 1
A549
CHEMBL392
 IC50 6.78 6.735 167.0 2
HCT-15
CHEMBL612263
 IC50 6.75 6.75 179.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 53.0 nM 7.28 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 23294831
SNU-638 IC50 = 92.0 nM 7.04 Cytotoxicity against human SNU638 cells after 72 hrs by SRB assay 23294831
SK-HEP1 IC50 = 100.0 nM 7.0 Cytotoxicity against human SKHEP1 cells after 72 hrs by SRB assay 23294831
A549 IC50 = 167.0 nM 6.78 Cytotoxicity against human A549 cells after 72 hrs by SRB assay 23294831
HCT-15 IC50 = 179.0 nM 6.75 Cytotoxicity against human HCT15 cells after 72 hrs by SRB assay 23294831
A549 IC50 = 204.0 nM 6.69 Cytotoxicity against human paclitaxel-resistant A549 cells after 72 hrs by SRB a... 23294831

Literature References

PubMed DOI Target Context # Activities
23294831 10.1016/j.bmc.2012.11.039 No relevant target 2
23294831 10.1016/j.bmc.2012.11.039 A549 2
23294831 10.1016/j.bmc.2012.11.039 HCT-116 1
23294831 10.1016/j.bmc.2012.11.039 HCT-15 1
23294831 10.1016/j.bmc.2012.11.039 SNU-638 1
23294831 10.1016/j.bmc.2012.11.039 SK-HEP1 1
35033884 10.1016/j.bmc.2022.116614 No relevant target 1
35033884 10.1016/j.bmc.2022.116614 A549 1

Data from ChEMBL 36 via Core Engine