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Compound Detail

CHEMBL5949720

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COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cn[nH]c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5949720
Phase Preclinical
Structure Type MOL
InChI Key ZMZGUJSLGMATGF-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
2.57
ALogP
7
HBA
3
HBD
92.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N7O
MW 375.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.14

Activity Summary

IC50 8 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.9 8.9 1.2 1
Unchecked
CHEMBL612545
 IC50 8.3 7.85 5.0 2
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 IC50 8.27 8.27 5.3 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.4 7.4 40.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.94 6.94 116.0 1
GTPase NRas
CHEMBL2079845
 IC50 4.48 4.48 33170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor beta IC50 = 1.25 nM 8.9 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Unchecked IC50 = 5.0 nM 8.3 HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... -
Interleukin-1 receptor-associated kinase 1 IC50 = 5.34 nM 8.27 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 40.0 nM 7.4 AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin E... -
Unchecked IC50 = 40.0 nM 7.4 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -
Cyclin-dependent kinase 7/ cyclin H IC50 = 116.0 nM 6.94 Kinase Assay: Table 7 For most assays, kinase-tagged T7 phage strains were prepa... -
GTPase NRas IC50 = 33170.0 nM 4.48 AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin E... -
GTPase NRas IC50 = 33170.0 nM 4.48 IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... -

Data from ChEMBL 36 via Core Engine