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Compound Detail

CHEMBL156889

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CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(O)c(OC)c(OC)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL156889
Phase Preclinical
Structure Type MOL
InChI Key NXDMYKGVXGOJAI-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.60
ALogP
6
HBA
3
HBD
96.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O5
MW 384.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.99

Activity Summary

IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin beta chain
CHEMBL3394
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin beta chain IC50 = 2300.0 nM 5.64 Inhibitory effect on the polymerization of purified bovine brain tubulin. 2299625

Literature References

PubMed DOI Target Context # Activities
2299625 10.1021/jm00164a015 Tubulin beta chain 1

Data from ChEMBL 36 via Core Engine