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Compound Detail

CHEMBL4160097

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C=C(C=O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C(C)=C/[C@@H](C)CC)[C@@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160097
Phase Preclinical
Structure Type MOL
InChI Key DPMXZAGDKLVQHB-SSTGVLRWSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.04
ALogP
5
HBA
1
HBD
80.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H32O5
MW 412.53
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 3.08

Activity Summary

IC50 5 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.85 5.85 1400.0 1
SGC-7901
CHEMBL614909
 IC50 5.85 5.85 1400.0 1
786-0
CHEMBL613102
 IC50 5.6 5.6 2500.0 1
OS-RC-2
CHEMBL2366188
 IC50 5.43 5.43 3700.0 1
ACHN
CHEMBL614519
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 1400.0 nM 5.85 Cytotoxicity against human HepG2 cells after 6 days by MTT assay 29786436
SGC-7901 IC50 = 1400.0 nM 5.85 Cytotoxicity against human SGC7901 cells after 6 days by MTT assay 29786436
786-0 IC50 = 2500.0 nM 5.6 Cytotoxicity against human 786-O cells after 72 hrs by CCK8 assay 29786436
OS-RC-2 IC50 = 3700.0 nM 5.43 Cytotoxicity against human OS-RC2 cells after 72 hrs by CCK8 assay 29786436
ACHN IC50 = 4300.0 nM 5.37 Cytotoxicity against human ACHN cells after 72 hrs by CCK8 assay 29786436

Literature References

PubMed DOI Target Context # Activities
29786436 10.1021/acs.jnatprod.8b00015 ACHN 1
29786436 10.1021/acs.jnatprod.8b00015 786-0 1
29786436 10.1021/acs.jnatprod.8b00015 OS-RC-2 1
29786436 10.1021/acs.jnatprod.8b00015 HepG2 1
29786436 10.1021/acs.jnatprod.8b00015 SGC-7901 1
29786436 10.1021/acs.jnatprod.8b00015 Escherichia coli 1
29786436 10.1021/acs.jnatprod.8b00015 Staphylococcus aureus 1
29786436 10.1021/acs.jnatprod.8b00015 Erysipelothrix rhusiopathiae 1
29786436 10.1021/acs.jnatprod.8b00015 Pasteurella multocida 1

Data from ChEMBL 36 via Core Engine