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Compound Detail

CHEMBL4549117

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O=c1c2cnn(CCO)c2ncn1Cc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4549117
Phase Preclinical
Structure Type MOL
InChI Key ICHYYMIZHQCJKO-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

304.7
MW (Da)
1.29
ALogP
6
HBA
1
HBD
72.9
PSA (Ų)
0.79
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 C14H13ClN4O2
MW 304.74
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.32

Activity Summary

IC50 3 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fascin
CHEMBL4523304
 IC50 5.92 5.92 1200.0 2
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fascin IC50 = 1200.0 nM 5.92 Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia col... -
Fascin IC50 = 1200.0 nM 5.92 Chemical Library Screens and Analysis: About 150,000 compounds were screened. Th... -
Unchecked IC50 = 1200.0 nM 5.92 High Throughput Inhibition Assay: A high throughput assay was developed to scree... -

Data from ChEMBL 36 via Core Engine