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Compound Detail

CHEMBL4476485

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Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc1Oc1ccnc(NC(=O)C2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4476485
Phase Preclinical
Structure Type MOL
InChI Key QMILKASSWHCTOF-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
5.07
ALogP
6
HBA
2
HBD
102.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23FN4O4
MW 498.51
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.79

Activity Summary

IC50 4 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.2 8.2 6.3 1
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 IC50 8.1 8.1 8.0 1
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 IC50 6.7 6.7 200.0 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 6.17 6.17 680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 6.3 nM 8.2 Displacement of fluorescein labeled ATP probe from His/GST-tagged c-Met (unknown... 32184955
Receptor-interacting serine/threonine-protein kinase 3 IC50 = 8.0 nM 8.1 Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RI... 32184955
Receptor-interacting serine/threonine-protein kinase 1 IC50 = 200.0 nM 6.7 Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK1 (unknown... 32184955
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 680.0 nM 6.17 Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK2 (unknown... 32184955

Literature References

PubMed DOI Target Context # Activities
32184955 10.1021/acsmedchemlett.9b00065 Receptor-interacting serine/threonine-protein kinase 3 1
32184955 10.1021/acsmedchemlett.9b00065 Receptor-interacting serine/threonine-protein kinase 2 1
32184955 10.1021/acsmedchemlett.9b00065 Receptor-interacting serine/threonine-protein kinase 1 1
32184955 10.1021/acsmedchemlett.9b00065 Hepatocyte growth factor receptor 1

Data from ChEMBL 36 via Core Engine