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Compound Detail

CHEMBL3343188

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C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)[C@@H](C)CC)C[C@]2(C)OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343188
Phase Preclinical
Structure Type MOL
InChI Key FIAZIVNRHQWTPY-QAAPNFDWSA-N
6
Targets
21
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
2.29
ALogP
10
HBA
2
HBD
145.7
PSA (Ų)
0.23
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 C27H38O10
MW 522.59
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 2.86

Activity Summary

IC50 21 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.7 5.9933 200.0 3
U2OS
CHEMBL615023
 IC50 6.7 5.92 200.0 3
C2C12
CHEMBL612655
 IC50 6.52 5.9733 300.0 3
LNCaP
CHEMBL612518
 IC50 6.4 6.0567 400.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 5.5017 500.0 6
HT-29
CHEMBL384
 IC50 5.02 4.8033 9500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 200.0 nM 6.7 Cytotoxicity against human MCF7 cells after 24 hrs by WST-1 assay 25197766
U2OS IC50 = 200.0 nM 6.7 Cytotoxicity against human U2OS cells after 48 hrs by WST-1 assay 25197766
C2C12 IC50 = 300.0 nM 6.52 Cytotoxicity against mouse C2C12 cells after 72 hrs by WST-1 assay 25197766
LNCaP IC50 = 400.0 nM 6.4 Cytotoxicity against human LNCAP cells after 72 hrs by WST-1 assay 25197766
LNCaP IC50 = 500.0 nM 6.3 Cytotoxicity against human LNCAP cells after 48 hrs by WST-1 assay 25197766
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Cytotoxicity against human PC3 cells after 72 hrs by WST-1 assay 25197766
U2OS IC50 = 700.0 nM 6.16 Cytotoxicity against human U2OS cells after 72 hrs by WST-1 assay 25197766
C2C12 IC50 = 1000.0 nM 6.0 Cytotoxicity against mouse C2C12 cells after 48 hrs by WST-1 assay 25197766
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Cytotoxicity against human PC3 cells after 48 hrs by WST-1 assay 25197766
NON-PROTEIN TARGET IC50 = 1500.0 nM 5.82 Cytotoxicity against human MIAPaCa2 cells after 72 hrs by WST-1 assay 25197766
MCF7 IC50 = 2100.0 nM 5.68 Cytotoxicity against human MCF7 cells after 72 hrs by WST-1 assay 25197766
MCF7 IC50 = 2500.0 nM 5.6 Cytotoxicity against human MCF7 cells after 48 hrs by WST-1 assay 25197766
LNCaP IC50 = 3400.0 nM 5.47 Cytotoxicity against human LNCAP cells after 24 hrs by WST-1 assay 25197766
C2C12 IC50 = 4000.0 nM 5.4 Cytotoxicity against mouse C2C12 cells after 24 hrs by WST-1 assay 25197766
NON-PROTEIN TARGET IC50 = 6000.0 nM 5.22 Cytotoxicity against human MIAPaCa2 cells after 48 hrs by WST-1 assay 25197766
NON-PROTEIN TARGET IC50 = 9600.0 nM 5.02 Cytotoxicity against human PC3 cells after 24 hrs by WST-1 assay 25197766
HT-29 IC50 = 9500.0 nM 5.02 Cytotoxicity against human HT-29 cells after 72 hrs by WST-1 assay 25197766
HT-29 IC50 = 9800.0 nM 5.01 Cytotoxicity against human HT-29 cells after 48 hrs by WST-1 assay 25197766
U2OS IC50 = 12500.0 nM 4.9 Cytotoxicity against human U2OS cells after 24 hrs by WST-1 assay 25197766
NON-PROTEIN TARGET IC50 = 17400.0 nM 4.76 Cytotoxicity against human MIAPaCa2 cells after 24 hrs by WST-1 assay 25197766

Literature References

PubMed DOI Target Context # Activities
25197766 10.1021/jm500690j NON-PROTEIN TARGET 6
25197766 10.1021/jm500690j ADMET 5
25197766 10.1021/jm500690j LNCaP 4
25197766 10.1021/jm500690j U2OS 4
25197766 10.1021/jm500690j MCF7 4
25197766 10.1021/jm500690j C2C12 3
25197766 10.1021/jm500690j HT-29 3
25197766 10.1021/jm500690j PC-3 1

Data from ChEMBL 36 via Core Engine