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Compound Detail

CHEMBL5558598

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COC1=C(C)C(=O)C2=C(C1=O)[C@H](CO)N1[C@@H](C#N)[C@@H]3[C@@H](O)c4c(O)c(C)c(OC)c(O)c4[C@H]([C@@H]1C2)N3C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5558598
Phase Preclinical
Structure Type MOL
InChI Key UBSPLZUJLZWYJI-FLSIEUQDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

511.5
MW (Da)
0.51
ALogP
11
HBA
4
HBD
163.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N3O8
MW 511.53
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 2.37

Activity Summary

IC50 3 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 6.35 6.35 448.0 1
HCT-116
CHEMBL394
 IC50 6.34 6.34 455.0 1
QG-56
CHEMBL612268
 IC50 6.21 6.21 618.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 448.0 nM 6.35 Cytotoxicity against human DU-145 cells assessed as cell growth inhibition measu... 38181652
HCT-116 IC50 = 455.0 nM 6.34 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 38181652
QG-56 IC50 = 618.0 nM 6.21 Cytotoxicity against human QG-56 cells assessed as reduction in cell growth incu... 38181652

Literature References

PubMed DOI Target Context # Activities
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