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Compound Detail

CHEMBL5273157

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COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)C(C)=O)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5273157
Phase Preclinical
Structure Type MOL
InChI Key JVJBNBCVUAFOSC-TVJXPIDLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

604.6
MW (Da)
0.97
ALogP
12
HBA
1
HBD
164.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32N4O9
MW 604.62
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 1.72

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 8.22 8.22 6.0 1
HCT-116
CHEMBL394
 IC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 6.0 nM 8.22 Cytotoxicity against human DU-145 cells assessed as inhibition of cell growth in... 36631738
HCT-116 IC50 = 27.0 nM 7.57 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth i... 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