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Compound Detail

CHEMBL81116

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CCOc1cc2c(cc1O)C/C(=N\O)CC1C2CC[C@@]2(C)C1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81116
Phase Preclinical
Structure Type MOL
InChI Key XSKVNHVTCBKDBD-TZZADKLZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

359.5
MW (Da)
3.84
ALogP
5
HBA
3
HBD
82.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29NO4
MW 359.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.64

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111464
 IC50 4.0 4.0 99000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 99000.0 nM 4.0 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