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Compound Detail

CHEMBL422965

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COc1cc(C=C2c3ccccc3C(=O)c3ccccc32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422965
Phase Preclinical
Structure Type MOL
InChI Key JWHMRMLZXWDBCZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
4.85
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.51
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 C24H20O4
MW 372.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.01

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.4 5.4 4000.0 1
Tubulin
CHEMBL2111354
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 4000.0 nM 5.4 In vitro inhibitory concentration against human chronic myelogenous leukemia K56... 12852768
Tubulin IC50 = 10000.0 nM 5.0 In vitro inhibition of maximum porcine tubulin assembly rate after 20 min at 37 ... 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