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Compound Detail

CHEMBL5184698

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CC(C)=CC[C@@H](OC(=O)C(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184698
Phase Preclinical
Structure Type MOL
InChI Key RXWAFPNBARJIIJ-GOSISDBHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
3.21
ALogP
7
HBA
2
HBD
118.0
PSA (Ų)
0.25
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22O7
MW 398.41
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.92

Activity Summary

IC50 3 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.57 5.57 2700.0 1
MUGMel2
CHEMBL4630714
 IC50 5.14 5.14 7200.0 1
WM164
CHEMBL4630701
 IC50 5.08 5.08 8300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2700.0 nM 5.57 Antitumor activity against human WM9 cells assessed as reduction in cell viabili... 35367708
MUGMel2 IC50 = 7200.0 nM 5.14 Antitumor activity against human MUG-Mel2 cells assessed as reduction in cell vi... 35367708
WM164 IC50 = 8300.0 nM 5.08 Antitumor activity against human WM164 cells assessed as reduction in cell viabi... 35367708

Literature References

PubMed DOI Target Context # Activities
35367708 10.1016/j.ejmech.2022.114314 Unchecked 1
35367708 10.1016/j.ejmech.2022.114314 WM164 1
35367708 10.1016/j.ejmech.2022.114314 MUGMel2 1

Data from ChEMBL 36 via Core Engine