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Compound Detail

CHEMBL114642

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COc1ccc(CC2c3ccccc3C(=O)c3ccccc32)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114642
Phase Preclinical
Structure Type MOL
InChI Key UHKWGSUXTWGHQD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
4.32
ALogP
3
HBA
1
HBD
46.5
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 C22H18O3
MW 330.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.50

Activity Summary

IC50 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111354
 IC50 5.64 5.64 2300.0 1
K562
CHEMBL385
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 2300.0 nM 5.64 In vitro inhibition of maximum porcine tubulin assembly rate after 20 min at 37 ... 12852768
K562 IC50 = 7000.0 nM 5.16 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