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Compound Detail

CHEMBL426787

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CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C/c1nn[nH]n1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426787
Phase Preclinical
Structure Type MOL
InChI Key DMLXPXCRKYAYID-XVDNVSJYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

483.7
MW (Da)
2.79
ALogP
6
HBA
3
HBD
115.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H41N7O2
MW 483.66
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.58

Activity Summary

IC50 2 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 5.94 5.94 1148.0 1
KB
CHEMBL398
 IC50 5.74 5.74 1819.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 1148.0 nM 5.94 Compound was tested for cytotoxicity against paclitaxel sensitive KB-3-1 cell li... 15261301
KB IC50 = 1819.0 nM 5.74 Compound was tested for cytotoxicity against paclitaxel resistant KB-8-5 cell li... 15261301

Literature References

PubMed DOI Target Context # Activities
15261301 10.1016/j.bmcl.2004.05.005 KB 3-1 2
15261301 10.1016/j.bmcl.2004.05.005 Beta tubulin 1
15261301 10.1016/j.bmcl.2004.05.005 KB 1

Data from ChEMBL 36 via Core Engine