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Compound Detail

CHEMBL5557094

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COC1=C(C)C(=O)C2=C(C1=O)[C@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(C)=O)N3[C@@H](O)[C@@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557094
Phase Preclinical
Structure Type MOL
InChI Key QCUVHQFXYHRYHX-UFKFCOGFSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

526.5
MW (Da)
0.13
ALogP
11
HBA
1
HBD
139.8
PSA (Ų)
0.40
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H30N2O9
MW 526.54
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 1.80

Activity Summary

IC50 4 meas. best 9.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 9.31 9.31 0.5 1
HCT-116
CHEMBL394
 IC50 9.24 9.24 0.6 1
QG-56
CHEMBL612268
 IC50 9.12 9.12 0.8 1
BC
CHEMBL613535
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 0.49 nM 9.31 Cytotoxicity against human DU-145 cells assessed as cell growth inhibition measu... 38181652
HCT-116 IC50 = 0.57 nM 9.24 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 38181652
QG-56 IC50 = 0.76 nM 9.12 Cytotoxicity against human QG-56 cells assessed as reduction in cell growth incu... 38181652
BC IC50 = 2.5 nM 8.6 Cytotoxicity against human BC cells assessed as inhibition of cell growth 38181652

Literature References

PubMed DOI Target Context # Activities
38181652 10.1016/j.ejmech.2023.116081 SK-MEL-28 1
38181652 10.1016/j.ejmech.2023.116081 P388 1
38181652 10.1016/j.ejmech.2023.116081 A549 1
38181652 10.1016/j.ejmech.2023.116081 HT-29 1
38181652 10.1016/j.ejmech.2023.116081 BC 1
38181652 10.1016/j.ejmech.2023.116081 HCT-116 1
38181652 10.1016/j.ejmech.2023.116081 QG-56 1
38181652 10.1016/j.ejmech.2023.116081 DU-145 1

Data from ChEMBL 36 via Core Engine