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Compound Detail

CHEMBL6002371

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COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6002371
Phase Preclinical
Structure Type MOL
InChI Key ZQKNIPQNEVNCDY-UHFFFAOYSA-N
9
Targets
30
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
3.24
ALogP
7
HBA
2
HBD
76.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N6O
MW 386.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.98

Activity Summary

IC50 17 meas. best 9.2
Kd 13 meas. best 10.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 10.85 10.18 0.0 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 10.68 9.7138 0.0 8
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 Kd 9.54 9.54 0.3 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 9.2 9.2 0.6 2
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 9.19 9.19 0.7 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 9.03 9.03 0.9 2
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 Kd 8.46 8.46 3.5 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.38 8.38 4.2 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.58 7.58 26.0 1
Unchecked
CHEMBL612545
 IC50 7.58 7.58 26.0 2
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 IC50 7.5 7.5 31.7 2
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.75 6.75 177.0 2
GTPase NRas
CHEMBL2079845
 IC50 5.0 5.0 9920.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 0.014 nM 10.85 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.021 nM 10.68 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.065 nM 10.19 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.11 nM 9.96 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.12 nM 9.92 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Unchecked Kd = 0.12 nM 9.92 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Unchecked Kd = 0.17 nM 9.77 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.24 nM 9.62 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Interleukin-1 receptor-associated kinase 4 Kd = 0.29 nM 9.54 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.42 nM 9.38 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.58 nM 9.24 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.631 nM 9.2 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.631 nM 9.2 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.653 nM 9.19 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.653 nM 9.19 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Tyrosine-protein kinase Lck IC50 = 0.938 nM 9.03 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Tyrosine-protein kinase Lck IC50 = 0.938 nM 9.03 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 1.9 nM 8.72 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Interleukin-1 receptor-associated kinase 1 Kd = 3.5 nM 8.46 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Platelet-derived growth factor receptor beta IC50 = 4.19 nM 8.38 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -

Data from ChEMBL 36 via Core Engine