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Compound Detail

CHEMBL3764535

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C#CCCCc1nc(=O)c2c(-c3ccccc3)c(C(=O)c3ccccc3)[nH]c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3764535
Phase Preclinical
Structure Type MOL
InChI Key ZRRBLKLCAVULNS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
4.11
ALogP
3
HBA
2
HBD
78.6
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19N3O2
MW 381.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2094134
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 250.0 nM 6.6 Inhibition of bovine tubulin assembly after 15 mins by turbidimetric analysis 26641132

Literature References

PubMed DOI Target Context # Activities
26641132 10.1021/acs.jmedchem.5b01426 Tubulin 12
26641132 10.1021/acs.jmedchem.5b01426 NON-PROTEIN TARGET 3
26641132 10.1021/acs.jmedchem.5b01426 SW48 2
38865195 10.1021/acs.jmedchem.3c02473 HeLa 2
26641132 10.1021/acs.jmedchem.5b01426 SW-620 1
26641132 10.1021/acs.jmedchem.5b01426 SK-CO-1 1
26641132 10.1021/acs.jmedchem.5b01426 WI-38 1
26641132 10.1021/acs.jmedchem.5b01426 Mus musculus 1
26641132 10.1021/acs.jmedchem.5b01426 ADMET 1
26641132 10.1021/acs.jmedchem.5b01426 RKO 1
26641132 10.1021/acs.jmedchem.5b01426 MCF7 1
26641132 10.1021/acs.jmedchem.5b01426 HeLa 1
38865195 10.1021/acs.jmedchem.3c02473 ADMET 1
38865195 10.1021/acs.jmedchem.3c02473 Tubulin 1

Data from ChEMBL 36 via Core Engine