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Compound Detail

CHEMBL4582975

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Cc1cccc(-n2ncc3c(=O)n(Cc4ccc(Cl)c(Cl)c4)cnc32)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4582975
Phase Preclinical
Structure Type MOL
InChI Key NVYXOLYRNPMTTG-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.3
MW (Da)
4.55
ALogP
5
HBA
0
HBD
52.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16Cl2N4O
MW 399.28
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.07

Activity Summary

IC50 3 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fascin
CHEMBL4523304
 IC50 5.64 5.64 2300.0 2
Unchecked
CHEMBL612545
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fascin IC50 = 2300.0 nM 5.64 Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia col... -
Fascin IC50 = 2300.0 nM 5.64 Chemical Library Screens and Analysis: About 150,000 compounds were screened. Th... -
Unchecked IC50 = 2300.0 nM 5.64 High Throughput Inhibition Assay: A high throughput assay was developed to scree... -

Data from ChEMBL 36 via Core Engine