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Compound Detail

CHEMBL1814605

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O=C1c2ccccc2C(=Nc2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1814605
Phase Preclinical
Structure Type MOL
InChI Key MPBPNPFTFUGSGC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
4.40
ALogP
2
HBA
0
HBD
29.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13NO
MW 283.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.34

Activity Summary

IC50 2 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111354
 IC50 5.84 5.84 1450.0 1
K562
CHEMBL385
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 1450.0 nM 5.84 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetry ana... 21705223
K562 IC50 = 6800.0 nM 5.17 Antiproliferative activity against human K562 cells after 48 hrs by hemocytomete... 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