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Compound Detail

CHEMBL510369

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C=C(C)C1CC2=C(O1)c1ccccc1C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL510369
Phase Preclinical
Structure Type MOL
InChI Key JXIGNVDGTOKIJS-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
2.53
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H12O3
MW 240.26
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.80

Activity Summary

IC50 11 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.92 5.92 1200.0 1
1A9
CHEMBL614075
 IC50 5.68 5.66 2100.0 2
KB
CHEMBL398
 IC50 5.66 5.5667 2200.0 3
A549
CHEMBL392
 IC50 5.57 5.57 2700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.47 5.44 3400.0 2
HOS
CHEMBL614736
 IC50 5.4 5.4 4000.0 1
CAKI-1
CHEMBL614067
 IC50 5.02 5.02 9600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1200.0 nM 5.92 Cytotoxicity against human MCF7 cells after 3 days by SRB assay 15217280
1A9 IC50 = 2100.0 nM 5.68 Cytotoxicity against human 1A9 cells after 3 days by SRB assay 15217280
KB IC50 = 2200.0 nM 5.66 Cytotoxicity against camptothecin-resistant human KB cells after 3 days by SRB a... 15217280
1A9 IC50 = 2300.0 nM 5.64 Cytotoxicity against paclitaxel-resistant human 1A9 cells after 3 days by SRB as... 15217280
A549 IC50 = 2700.0 nM 5.57 Cytotoxicity against human A549 cells after 3 days by SRB assay 15217280
KB IC50 = 3000.0 nM 5.52 Cytotoxicity against human KB cells after 3 days by SRB assay 15217280
KB IC50 = 3000.0 nM 5.52 Cytotoxicity against etoposide-resistant human KB cells after 3 days by SRB assa... 15217280
NON-PROTEIN TARGET IC50 = 3400.0 nM 5.47 Cytotoxicity against human U87MG cells after 3 days by SRB assay 15217280
NON-PROTEIN TARGET IC50 = 3900.0 nM 5.41 Cytotoxicity against vincristine-resistant human KBVIN cells after 3 days by SRB... 15217280
HOS IC50 = 4000.0 nM 5.4 Cytotoxicity against human HOS cells after 3 days by SRB assay 15217280
CAKI-1 IC50 = 9600.0 nM 5.02 Cytotoxicity against human Caki1 cells after 3 days by SRB assay 15217280

Literature References

PubMed DOI Target Context # Activities
15217280 10.1021/np030450f KB 3
15217280 10.1021/np030450f NON-PROTEIN TARGET 2
15217280 10.1021/np030450f 1A9 2
15217280 10.1021/np030450f A549 1
15217280 10.1021/np030450f MCF7 1
15217280 10.1021/np030450f HOS 1
15217280 10.1021/np030450f CAKI-1 1

Data from ChEMBL 36 via Core Engine