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Compound Detail

CHEMBL4461540

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O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCS(=O)(=O)C3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461540
Phase Preclinical
Structure Type MOL
InChI Key BNAXSEIHUHETHF-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

532.4
MW (Da)
3.56
ALogP
8
HBA
1
HBD
116.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19Cl2N5O4S
MW 532.41
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.14

Activity Summary

IC50 1 meas. best 6.48
Kd 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fascin
CHEMBL4523304
 Kd 6.57 6.57 270.0 1
Fascin
CHEMBL4523304
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fascin Kd = 270.0 nM 6.57 Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia co... 30773430
Fascin IC50 = 330.0 nM 6.48 Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Esche... 30773430

Literature References

PubMed DOI Target Context # Activities
30773430 10.1016/j.bmcl.2019.01.035 Fascin 2

Data from ChEMBL 36 via Core Engine