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Compound Detail

CHEMBL5954047

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NCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(CNC3CC(F)(F)C3)cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5954047
Phase Preclinical
Structure Type MOL
InChI Key KVJOLBWHOFXOSG-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
4.51
ALogP
4
HBA
3
HBD
79.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27F2N5
MW 459.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.36

Activity Summary

IC50 9 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 6.12 6.12 750.0 3
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 5.7 5.7 2000.0 3
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
 IC50 5.7 5.7 2000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Mer IC50 = 750.0 nM 6.12 TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM Mg... -
Tyrosine-protein kinase Mer IC50 = 750.0 nM 6.12 Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM MgCl2,... -
Tyrosine-protein kinase Mer IC50 = 750.0 nM 6.12 TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM Mg... -
Tyrosine-protein kinase receptor UFO IC50 = 2000.0 nM 5.7 TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM Mg... -
Tyrosine-protein kinase receptor TYRO3 IC50 = 2000.0 nM 5.7 TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM Mg... -
Tyrosine-protein kinase receptor UFO IC50 = 2000.0 nM 5.7 Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM MgCl2,... -
Tyrosine-protein kinase receptor TYRO3 IC50 = 2000.0 nM 5.7 Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM MgCl2,... -
Tyrosine-protein kinase receptor UFO IC50 = 2000.0 nM 5.7 TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM Mg... -
Tyrosine-protein kinase receptor TYRO3 IC50 = 2000.0 nM 5.7 TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM Mg... -

Data from ChEMBL 36 via Core Engine