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Compound Detail

CHEMBL2347589

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COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@@]1(CO)CCCN1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2347589
Phase Preclinical
Structure Type MOL
InChI Key KSSDYLDWAFPPIT-XMMPIXPASA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
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 6 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.22 7.22 60.0 1
SK-HEP1
CHEMBL614912
 IC50 7.22 7.22 60.0 1
SNU-638
CHEMBL614935
 IC50 7.1 7.1 80.0 1
A549
CHEMBL392
 IC50 6.92 6.81 120.0 2
HCT-15
CHEMBL612263
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 60.0 nM 7.22 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 23294831
SK-HEP1 IC50 = 60.0 nM 7.22 Cytotoxicity against human SKHEP1 cells after 72 hrs by SRB assay 23294831
SNU-638 IC50 = 80.0 nM 7.1 Cytotoxicity against human SNU638 cells after 72 hrs by SRB assay 23294831
A549 IC50 = 120.0 nM 6.92 Cytotoxicity against human A549 cells after 72 hrs by SRB assay 23294831
HCT-15 IC50 = 160.0 nM 6.8 Cytotoxicity against human HCT15 cells after 72 hrs by SRB assay 23294831
A549 IC50 = 200.0 nM 6.7 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 A549 32
23294831 10.1016/j.bmc.2012.11.039 ATP-dependent translocase ABCB1 8
23294831 10.1016/j.bmc.2012.11.039 Unchecked 8
23294831 10.1016/j.bmc.2012.11.039 Molecular identity unknown 2
23294831 10.1016/j.bmc.2012.11.039 Mus musculus 1
23294831 10.1016/j.bmc.2012.11.039 TCF4/beta-catenin 1
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

Data from ChEMBL 36 via Core Engine