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Compound Detail

CHEMBL5175174

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COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(C)=O)N1[C@@H](C2)CN(C)C[C@@H]1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5175174
Phase Preclinical
Structure Type MOL
InChI Key XEXVKNLECNTHDJ-YDHLFZDLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
0.20
ALogP
8
HBA
0
HBD
99.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N3O5
MW 373.41
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 1.52

Activity Summary

IC50 3 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.27 7.27 54.0 1
QG-56
CHEMBL612268
 IC50 6.66 6.66 220.0 1
DU-145
CHEMBL613508
 IC50 6.0 6.0 990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 54.0 nM 7.27 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition 33333398
QG-56 IC50 = 220.0 nM 6.66 Cytotoxicity against human QG-56 cells assessed as cell growth inhibition 33333398
DU-145 IC50 = 990.0 nM 6.0 Cytotoxicity against human DU-145 cells assessed as cell growth inhibition 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