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Compound Detail

CHEMBL325260

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Oc1cc(-c2cccc(OCc3ccccc3)c2)nc2cc3c(cc12)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325260
Phase Preclinical
Structure Type MOL
InChI Key DJGZUHVFQISGQA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
4.92
ALogP
5
HBA
1
HBD
60.8
PSA (Ų)
0.55
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 C23H17NO4
MW 371.39
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2094134
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 450.0 nM 6.35 Inhibition of bovine tubulin polymerization 7932568

Literature References

PubMed DOI Target Context # Activities
7932568 10.1021/jm00046a025 Tubulin 2
7932568 10.1021/jm00046a025 K562 1
7932568 10.1021/jm00046a025 NCI-H226 1
7932568 10.1021/jm00046a025 HCT-116 1
7932568 10.1021/jm00046a025 KM-20L2 1
7932568 10.1021/jm00046a025 SF-268 1
7932568 10.1021/jm00046a025 SF-295 1
7932568 10.1021/jm00046a025 SK-MEL-5 1
7932568 10.1021/jm00046a025 OVCAR-3 1
7932568 10.1021/jm00046a025 OVCAR-4 1
7932568 10.1021/jm00046a025 RXF 393 1
7932568 10.1021/jm00046a025 DU-145 1
7932568 10.1021/jm00046a025 MDA-N 1

Data from ChEMBL 36 via Core Engine