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Compound Detail

CHEMBL328224

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C/C1=C/C[C@@H](c2ccc3cccnc3c2)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 CHEMBL328224
Phase Preclinical
Structure Type MOL
InChI Key MJJZUVBXCLLKCT-JHJKYNQASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
5.32
ALogP
6
HBA
2
HBD
96.7
PSA (Ų)
0.42
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 C29H39NO5
MW 481.63
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 1.72

Activity Summary

IC50 2 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 9.42 9.42 0.4 1
KB 3-1
CHEMBL614590
 IC50 9.23 9.23 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 0.38 nM 9.42 Concentration required to inhibit the growth of paclitaxel-resistant human epide... 11133086
KB 3-1 IC50 = 0.59 nM 9.23 Concentration required to inhibit the growth of paclitaxel-sensitive 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