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Compound Detail

CHEMBL1797230

CHAETOMUGILIN Q
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C[C@H](O)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1797230
Name CHAETOMUGILIN Q
Phase Preclinical
Structure Type MOL
InChI Key VWKWLVNURGSWPO-WGGDPNRLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

424.9
MW (Da)
2.78
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.58
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 C22H29ClO6
MW 424.92
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 2.28

Activity Summary

IC50 3 meas. best 10.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 10.33 10.33 0.0 1
P388
CHEMBL389
 IC50 10.31 10.31 0.0 1
L1210
CHEMBL386
 IC50 10.1 10.1 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 0.0472 nM 10.33 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 21640594
P388 IC50 = 0.0495 nM 10.31 Cytotoxicity against mouse P388 cells after 72 hrs by MTT assay 21640594
L1210 IC50 = 0.0802 nM 10.1 Cytotoxicity against mouse L1210 cells after 72 hrs by MTT assay 21640594

Literature References

PubMed DOI Target Context # Activities
21640594 10.1016/j.bmc.2011.05.008 P388 1
21640594 10.1016/j.bmc.2011.05.008 HL-60 1
21640594 10.1016/j.bmc.2011.05.008 L1210 1
21640594 10.1016/j.bmc.2011.05.008 KB 1

Data from ChEMBL 36 via Core Engine