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Compound Detail

CHEMBL5422705

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CC(C)[C@@H]1NC(=O)/C(c2ccccc2)=C\C=C/CNC(=O)CCCCCCCCCCCNC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5422705
Phase Preclinical
Structure Type MOL
InChI Key WRTXHGWFSIPXCQ-PTCBGUOQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

481.7
MW (Da)
4.91
ALogP
3
HBA
3
HBD
87.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H43N3O3
MW 481.68
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 0.68

Activity Summary

IC50 1 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KBv200
CHEMBL5465447
 IC50 8.43 8.43 3.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KBv200 IC50 = 3.76 nM 8.43 Reversal of vinorelbine resistance in human KBv200 cells assessed as reduction i... 36728755

Literature References

PubMed DOI Target Context # Activities
36728755 10.1021/acs.jmedchem.2c01424 KBv200 2

Data from ChEMBL 36 via Core Engine