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Compound Detail

CHEMBL96115

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C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@@H](c2ccc3c(c2)ncn3C)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL96115
Phase Preclinical
Structure Type MOL
InChI Key QFLGSAZLPXRAFJ-JLPAYWOESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
3.87
ALogP
8
HBA
2
HBD
114.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H40N2O6
MW 500.64
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 1.87

Activity Summary

IC50 2 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 9.89 9.89 0.1 1
KB
CHEMBL398
 IC50 9.34 9.34 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 0.13 nM 9.89 Concentration required to inhibit the growth of paclitaxel-sensitive human epide... 11133086
KB IC50 = 0.46 nM 9.34 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