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Compound Detail

CHEMBL5927784

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Cn1cc(-c2cn3c(-c4cccc(NC5CCNC5)n4)cnc3cc2CO)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5927784
Phase Preclinical
Structure Type MOL
InChI Key HTJGFHHVVPNDMR-UHFFFAOYSA-N
6
Targets
23
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
2.06
ALogP
8
HBA
3
HBD
92.3
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 C21H23N7O
MW 389.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.13

Activity Summary

Kd 13 meas. best 11.0
IC50 10 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 11.0 9.625 0.0 8
Unchecked
CHEMBL612545
 Kd 11.0 10.4533 0.0 3
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 Kd 9.52 9.52 0.3 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 9.09 9.09 0.8 2
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.57 8.57 2.7 2
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 Kd 8.54 8.54 2.9 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 IC50 7.65 7.65 22.6 2
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.76 6.76 174.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 0.01 nM 11.0 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.01 nM 11.0 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Unchecked Kd = 0.012 nM 10.92 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.025 nM 10.6 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.27 nM 9.57 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.29 nM 9.54 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Interleukin-1 receptor-associated kinase 4 Kd = 0.3 nM 9.52 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.3 nM 9.52 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.33 nM 9.48 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Unchecked Kd = 0.36 nM 9.44 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.808 nM 9.09 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.808 nM 9.09 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 0.96 nM 9.02 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Platelet-derived growth factor receptor beta IC50 = 2.67 nM 8.57 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Platelet-derived growth factor receptor beta IC50 = 2.67 nM 8.57 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Interleukin-1 receptor-associated kinase 1 Kd = 2.9 nM 8.54 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Unchecked IC50 = 4.0 nM 8.4 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4.0 nM 8.4 AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin E... -
Receptor-type tyrosine-protein kinase FLT3 Kd = 5.4 nM 8.27 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
Interleukin-1 receptor-associated kinase 1 IC50 = 22.6 nM 7.65 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -

Data from ChEMBL 36 via Core Engine