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Compound Detail

CHEMBL5191461

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CC(C)=CC[C@@H](OC(=O)C(=O)C1CC1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191461
Phase Preclinical
Structure Type MOL
InChI Key SVEWBJCQHFATCQ-MRXNPFEDSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.65
ALogP
7
HBA
2
HBD
118.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O7
MW 384.38
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.86

Activity Summary

IC50 7 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 2
MUGMel2
CHEMBL4630714
 IC50 5.62 5.62 2400.0 2
HEK-293T
CHEMBL3706568
 IC50 5.47 5.47 3400.0 1
WM164
CHEMBL4630701
 IC50 5.35 5.35 4500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1500.0 nM 5.82 Antitumor activity against human WM9 cells assessed as reduction in cell viabili... 35367708
Unchecked IC50 = 1500.0 nM 5.82 Antiproliferative activity against human WM9 cells assessed as inhibition of cel... 38458106
MUGMel2 IC50 = 2400.0 nM 5.62 Antitumor activity against human MUG-Mel2 cells assessed as reduction in cell vi... 35367708
MUGMel2 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human MUG-Mel2 cells assessed as inhibition o... 38458106
HEK-293T IC50 = 3400.0 nM 5.47 Cytotoxicity against human HEK293T cells assessed as reduction in cell viability... 35367708
WM164 IC50 = 4500.0 nM 5.35 Antitumor activity against human WM164 cells assessed as reduction in cell viabi... 35367708
WM164 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human WM164 cells assessed as inhibition of c... 38458106

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
35367708 10.1016/j.ejmech.2022.114314 HEK-293T 1
38458106 10.1016/j.ejmech.2024.116249 Unchecked 1
38458106 10.1016/j.ejmech.2024.116249 WM164 1
38458106 10.1016/j.ejmech.2024.116249 MUGMel2 1

Data from ChEMBL 36 via Core Engine