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Compound Detail

CHEMBL1814608

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COc1cc(N=C2c3ccccc3C(=O)c3ccccc32)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1814608
Phase Preclinical
Structure Type MOL
InChI Key TXLCJTMBALDKCU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
4.42
ALogP
4
HBA
0
HBD
47.9
PSA (Ų)
0.55
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 C22H17NO3
MW 343.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.25

Activity Summary

IC50 2 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.14 6.14 730.0 1
Tubulin
CHEMBL2111354
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 730.0 nM 6.14 Antiproliferative activity against human K562 cells after 48 hrs by hemocytomete... 21705223
Tubulin IC50 = 1600.0 nM 5.8 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetry ana... 21705223

Literature References

PubMed DOI Target Context # Activities
21705223 10.1016/j.bmc.2011.06.010 K562 1
21705223 10.1016/j.bmc.2011.06.010 Tubulin 1

Data from ChEMBL 36 via Core Engine