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Compound Detail

CHEMBL302676

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CCOc1cc2c(cc1O)/C(=N/OC)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302676
Phase Preclinical
Structure Type MOL
InChI Key XVGLAYGZARFXSO-FHHCDEKLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
4.21
ALogP
5
HBA
2
HBD
71.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31NO4
MW 373.49
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.56

Activity Summary

IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111464
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 30000.0 nM 4.52 Inhibition of polymerization of purified bovine tubulin 10882369

Literature References

PubMed DOI Target Context # Activities
10882369 10.1021/jm0001119 Cell line 1
10882369 10.1021/jm0001119 Tubulin 1

Data from ChEMBL 36 via Core Engine