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Compound Detail

CHEMBL462807

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CCCCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462807
Phase Preclinical
Structure Type MOL
InChI Key DQSWQRFGZIJUCI-KTKRTIGZSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

346.6
MW (Da)
7.29
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H38O2
MW 346.56
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.94

Activity Summary

IC50 5 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.34 6.34 460.0 1
HCT-8
CHEMBL613510
 IC50 6.11 6.11 780.0 1
A2780
CHEMBL614004
 IC50 5.97 5.97 1060.0 1
Bel-7402
CHEMBL614279
 IC50 5.97 5.97 1070.0 1
BGC-823
CHEMBL614526
 IC50 5.84 5.84 1430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 460.0 nM 6.34 Cytotoxicity against human A549 cells after 96 hrs by MTT assay 17125236
HCT-8 IC50 = 780.0 nM 6.11 Cytotoxicity against human HCT8 cells after 96 hrs by MTT assay 17125236
A2780 IC50 = 1060.0 nM 5.97 Cytotoxicity against human A2780 cells after 96 hrs by MTT assay 17125236
Bel-7402 IC50 = 1070.0 nM 5.97 Cytotoxicity against human Bel-7402 cells after 96 hrs by MTT assay 17125236
BGC-823 IC50 = 1430.0 nM 5.84 Cytotoxicity against human BGC-823 cells after 96 hrs by MTT assay 17125236

Literature References

PubMed DOI Target Context # Activities
17125236 10.1021/np060284m A549 1
17125236 10.1021/np060284m A2780 1
17125236 10.1021/np060284m Bel-7402 1
17125236 10.1021/np060284m BGC-823 1
17125236 10.1021/np060284m HCT-8 1
17125236 10.1021/np060284m Tyrosine-protein phosphatase non-receptor type 1 1
17125236 10.1021/np060284m Prothrombin 1
16643059 10.1021/np050520d Staphylococcus aureus 1
16643059 10.1021/np050520d Mycobacterium intracellulare 1

Data from ChEMBL 36 via Core Engine