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Compound Detail

CHEMBL416740

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C=C1CCC2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CCC1=CCc2c(O)ccc(O)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416740
Phase Preclinical
Structure Type MOL
InChI Key IBTUFNZMRMJZBK-YBJCOXAGSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

396.6
MW (Da)
5.67
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36O3
MW 396.57
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 2.54

Activity Summary

IC50 4 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.22 6.22 600.0 1
HT-29
CHEMBL384
 IC50 5.92 5.92 1200.0 1
A549
CHEMBL392
 IC50 5.92 5.92 1200.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 600.0 nM 6.22 Cytotoxic Activity against cultured cells of P-388 murine leukemia. 11312925
A549 IC50 = 1200.0 nM 5.92 Cytotoxic activity against cultured cells of A-549 human lung carcinoma. 11312925
HT-29 IC50 = 1200.0 nM 5.92 Cytotoxic activity against cultured cells of HT-29 human colon carcinoma. 11312925
SK-MEL-28 IC50 = 1200.0 nM 5.92 Cytotoxic activity against cultured cells of MEL-28 malign human melanoma. 11312925

Literature References

PubMed DOI Target Context # Activities
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