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Compound Detail

CHEMBL114651

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O=C1c2ccccc2C(=Cc2ccc(O)cc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114651
Phase Preclinical
Structure Type MOL
InChI Key ZIVKLZVCDDETHC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
4.53
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H14O2
MW 298.34
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.10

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.1 6.1 800.0 1
Tubulin
CHEMBL2111354
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 800.0 nM 6.1 In vitro inhibitory concentration against human chronic myelogenous leukemia K56... 12852768
Tubulin IC50 = 2500.0 nM 5.6 In vitro inhibition of maximum porcine tubulin assembly rate after 20 min at 37 ... 12852768

Literature References

PubMed DOI Target Context # Activities
14741255 10.1016/j.bmcl.2003.11.053 A549 5
14741255 10.1016/j.bmcl.2003.11.053 P388 5
12852768 10.1021/jm0307685 K562 1
12852768 10.1021/jm0307685 Tubulin 1

Data from ChEMBL 36 via Core Engine