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Compound Detail

CHEMBL4099256

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C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCC(C)CC)C3=O)[C@@H](C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099256
Phase Preclinical
Structure Type MOL
InChI Key OQBIQYAAYLIDNT-MHWLSXPPSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

413.6
MW (Da)
5.66
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H39NO3
MW 413.60
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.78

Activity Summary

IC50 4 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.32 5.32 4800.0 1
WI-38
CHEMBL614391
 IC50 5.16 5.16 6900.0 1
MCF7
CHEMBL387
 IC50 5.12 5.12 7600.0 1
A549
CHEMBL392
 IC50 5.05 5.05 8900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 4800.0 nM 5.32 Cytotoxicity against human HeLa cells assessed as decrease in cell viability aft... 28558970
WI-38 IC50 = 6900.0 nM 5.16 Cytotoxicity against human WI38 cells assessed as decrease in cell viability aft... 28558970
MCF7 IC50 = 7600.0 nM 5.12 Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... 28558970
A549 IC50 = 8900.0 nM 5.05 Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... 28558970

Literature References

PubMed DOI Target Context # Activities
28558970 10.1016/j.bmcl.2017.05.060 Bacillus subtilis 1
28558970 10.1016/j.bmcl.2017.05.060 Staphylococcus aureus 1
28558970 10.1016/j.bmcl.2017.05.060 Klebsiella pneumoniae 1
28558970 10.1016/j.bmcl.2017.05.060 Escherichia coli 1
28558970 10.1016/j.bmcl.2017.05.060 A549 1
28558970 10.1016/j.bmcl.2017.05.060 MCF7 1
28558970 10.1016/j.bmcl.2017.05.060 HeLa 1
28558970 10.1016/j.bmcl.2017.05.060 WI-38 1

Data from ChEMBL 36 via Core Engine