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Compound Detail

CHEMBL95328

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C/C1=C/C[C@@H](c2ccc3c(c2)nc(C)n3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95328
Phase Preclinical
Structure Type MOL
InChI Key XCNNWUDJILEBEH-ZCLNNQOXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

498.7
MW (Da)
4.97
ALogP
7
HBA
2
HBD
101.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H42N2O5
MW 498.66
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 1.42

Activity Summary

IC50 2 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 9.68 9.68 0.2 1
KB
CHEMBL398
 IC50 9.14 9.14 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 0.21 nM 9.68 Concentration required to inhibit the growth of paclitaxel-sensitive human epide... 11133086
KB IC50 = 0.73 nM 9.14 Concentration required to inhibit the growth of paclitaxel-resistant human epide... 11133086

Literature References

PubMed DOI Target Context # Activities
11133086 10.1016/s0960-894x(00)00555-2 Sus scrofa 1
11133086 10.1016/s0960-894x(00)00555-2 KB 3-1 1
11133086 10.1016/s0960-894x(00)00555-2 KB 1

Data from ChEMBL 36 via Core Engine