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Compound Detail

CHEMBL5187710

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Cc1ccccc1/C=C/C(=O)O[C@@H]1C[C@H]2[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187710
Phase Preclinical
Structure Type MOL
InChI Key ITWIFMFRLSBAEC-FMEOCUFPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
4.54
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32O5
MW 424.54
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 1.69

Activity Summary

IC50 3 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 5.63 5.63 2320.0 1
PANC-1
CHEMBL614139
 IC50 5.55 5.55 2790.0 1
HepG2
CHEMBL395
 IC50 5.53 5.53 2980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 2320.0 nM 5.63 Antiproliferative activity against human Bel-7402 cells measured after 72 hrs by... 35849940
PANC-1 IC50 = 2790.0 nM 5.55 Antiproliferative activity against human PANC-1 cells measured after 72 hrs by M... 35849940
HepG2 IC50 = 2980.0 nM 5.53 Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... 35849940

Literature References

PubMed DOI Target Context # Activities
35849940 10.1016/j.ejmech.2022.114598 HepG2 2
35849940 10.1016/j.ejmech.2022.114598 Bel-7402 1
35849940 10.1016/j.ejmech.2022.114598 HeLa 1
35849940 10.1016/j.ejmech.2022.114598 ECa-109 cell line 1
35849940 10.1016/j.ejmech.2022.114598 PANC-1 1

Data from ChEMBL 36 via Core Engine