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Compound Detail

CHEMBL326114

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COc1ccc(CC2c3ccccc3C(=O)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326114
Phase Preclinical
Structure Type MOL
InChI Key KUSATAXVEJVRNV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
4.61
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.71
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 C22H18O2
MW 314.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.13

Activity Summary

IC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111354
 IC50 5.58 5.58 2600.0 1
K562
CHEMBL385
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 2600.0 nM 5.58 In vitro inhibition of maximum porcine tubulin assembly rate after 20 min at 37 ... 12852768
K562 IC50 = 25000.0 nM 4.6 In vitro inhibitory concentration against human chronic myelogenous leukemia K56... 12852768

Literature References

PubMed DOI Target Context # Activities
12852768 10.1021/jm0307685 K562 1
12852768 10.1021/jm0307685 Tubulin 1

Data from ChEMBL 36 via Core Engine