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Compound Detail

CHEMBL4538738

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C=C(c1ccc2c(c1)c1ccccc1n2C)c1cc(C#N)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4538738
Phase Preclinical
Structure Type MOL
InChI Key OAGXJWJEJPZUKH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
5.81
ALogP
3
HBA
0
HBD
41.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H17N3
MW 359.43
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 12.0 nM 7.92 Antiproliferative activity against human HCT116 cells after 72 hrs by MTS assay 30525602
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of sheep brain tubulin polymerization by DAPI-fluorescence based fluo... 30525602

Literature References

PubMed DOI Target Context # Activities
30525602 10.1021/acs.jmedchem.8b01386 Unchecked 1
30525602 10.1021/acs.jmedchem.8b01386 HCT-116 1

Data from ChEMBL 36 via Core Engine