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Compound Detail

CHEMBL4554206

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O=C(Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4554206
Phase Preclinical
Structure Type MOL
InChI Key LWBFIOPAFDTCND-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
4.95
ALogP
4
HBA
1
HBD
60.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14F3N3O2
MW 385.35
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.91

Activity Summary

IC50 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fascin
CHEMBL4523304
 IC50 5.7 5.7 2000.0 2
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fascin IC50 = 2000.0 nM 5.7 Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia col... -
Fascin IC50 = 2000.0 nM 5.7 Chemical Library Screens and Analysis: About 150,000 compounds were screened. Th... -
Unchecked IC50 = 2000.0 nM 5.7 High Throughput Inhibition Assay: A high throughput assay was developed to scree... -

Data from ChEMBL 36 via Core Engine