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Compound Detail

CHEMBL5289736

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C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3CN(C)C[C@H](C#N)N31)C(=O)C(C)=C(OC)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5289736
Phase Preclinical
Structure Type MOL
InChI Key KIRYCLRBSRIBAG-DOQGFAHMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
1.15
ALogP
8
HBA
0
HBD
99.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3O5
MW 413.47
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 1.77

Activity Summary

IC50 2 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.66 5.66 2200.0 1
DU-145
CHEMBL613508
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 2200.0 nM 5.66 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth i... 36631738
DU-145 IC50 = 7300.0 nM 5.14 Cytotoxicity against human DU-145 cells assessed as inhibition of cell growth in... 36631738

Literature References

PubMed DOI Target Context # Activities
36631738 10.1021/acs.jnatprod.2c00974 DU-145 1
36631738 10.1021/acs.jnatprod.2c00974 HCT-116 1

Data from ChEMBL 36 via Core Engine