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Compound Detail

CHEMBL5865712

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N#C[C@H]1CCN(Cc2ccc3c(c2)CC(CN)(c2cccc(-c4ncnc5[nH]ccc45)c2)C3)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5865712
Phase Preclinical
Structure Type MOL
InChI Key NMLQZKRRMHIQHQ-HFLPEKOISA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
3.97
ALogP
5
HBA
2
HBD
94.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N6
MW 448.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.76

Activity Summary

IC50 9 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
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
Tyrosine-protein kinase Mer
CHEMBL5331
 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 = 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 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 Mer 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 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 Mer 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 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