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Compound Detail

CHEMBL5172965

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

Basic Information

ChEMBL ID CHEMBL5172965
Phase Preclinical
Structure Type MOL
InChI Key ZESCKBPJMPLWEU-PRRIXCOJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

509.5
MW (Da)
0.66
ALogP
11
HBA
3
HBD
160.6
PSA (Ų)
0.39
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O8
MW 509.52
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 2.23

Activity Summary

IC50 3 meas. best 6.35

Target Activity Profile

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

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 448.0 nM 6.35 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 33333398
QG-56 IC50 = 448.0 nM 6.35 Cytotoxicity against human QG-56 cells assessed as cell growth inhibition incuba... 33333398
DU-145 IC50 = 448.0 nM 6.35 Cytotoxicity against human DU-145 cells assessed as cell growth inhibition incub... 33333398

Literature References

PubMed DOI Target Context # Activities
33333398 10.1016/j.ejmech.2020.113092 HCT-116 1
33333398 10.1016/j.ejmech.2020.113092 QG-56 1
33333398 10.1016/j.ejmech.2020.113092 DU-145 1

Data from ChEMBL 36 via Core Engine