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Compound Detail

CHEMBL23741

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C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23741
Phase Preclinical
Structure Type MOL
InChI Key QHOFXURIEDCCOX-VWTDTFKXSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
6.57
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38O6
MW 506.64
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 1.64

Activity Summary

IC50 10 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.82 6.17 15.0 2
HT-29
CHEMBL384
 IC50 7.75 6.3333 18.0 3
P388
CHEMBL389
 IC50 6.7 6.7 200.0 1
A549
CHEMBL392
 IC50 6.7 6.7 200.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.7 6.7 200.0 1
MG-63
CHEMBL614347
 IC50 6.39 6.165 410.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 15.0 nM 7.82 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 29670695
HT-29 IC50 = 18.0 nM 7.75 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 29670695
P388 IC50 = 200.0 nM 6.7 Cytotoxic Activity against cultured cells of P-388 murine leukemia. 11312925
A549 IC50 = 200.0 nM 6.7 Cytotoxic activity against cultured cells of A-549 human lung carcinoma. 11312925
SK-MEL-28 IC50 = 200.0 nM 6.7 Cytotoxic activity against cultured cells of MEL-28 malign human melanoma. 11312925
MG-63 IC50 = 410.0 nM 6.39 Cytotoxicity against human MG63 cells after 72 hrs by MTT assay 29670695
HT-29 IC50 = 1000.0 nM 6.0 Cytotoxic activity against cultured cells of HT-29 human colon carcinoma. 11312925
MG-63 IC50 = 1160.0 nM 5.94 Cytotoxicity against human MG63 cells after 24 hrs by annexin-V-FITC/propidium i... 29670695
HT-29 IC50 = 5650.0 nM 5.25 Cytotoxicity against human HT-29 cells after 24 hrs by annexin-V-FITC/propidium ... 29670695
MCF7 IC50 = 29900.0 nM 4.52 Cytotoxicity against human MCF7 cells after 24 hrs by annexin-V-FITC/propidium i... 29670695

Literature References

PubMed DOI Target Context # Activities
29670695 10.1021/acsmedchemlett.7b00493 MG-63 3
29670695 10.1021/acsmedchemlett.7b00493 HT-29 2
29670695 10.1021/acsmedchemlett.7b00493 MCF7 2
11312925 10.1021/jm001048q P388 1
11312925 10.1021/jm001048q A549 1
11312925 10.1021/jm001048q HT-29 1
11312925 10.1021/jm001048q SK-MEL-28 1

Data from ChEMBL 36 via Core Engine