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Compound Detail

CHEMBL4098453

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C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098453
Phase Preclinical
Structure Type MOL
InChI Key VUDJPBPVCUEFHU-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.37
ALogP
6
HBA
1
HBD
81.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N5O2
MW 435.49
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.43

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 8.1 8.0933 8.0 3
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.87 7.86 13.5 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.76 6.76 173.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.47 6.47 339.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.46 6.46 343.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.06833 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytoplasmic tyrosine-protein kinase BMX IC50 = 8.0 nM 8.1 Binding Assay: DiscoverX binding assays were performed according to published me... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 8.16 nM 8.09 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 8.16 nM 8.09 In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), ... -
Tyrosine-protein kinase BTK IC50 = 13.5 nM 7.87 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Tyrosine-protein kinase BTK IC50 = 14.0 nM 7.85 Binding Assay: DiscoverX binding assays were performed according to published me... -
Serine/threonine-protein kinase mTOR IC50 = 173.0 nM 6.76 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase Blk IC50 = 339.0 nM 6.47 Inhibition of recombinant full length His-tagged human BLK expressed in baculovi... 28628824
Tyrosine-protein kinase JAK3 IC50 = 343.0 nM 6.46 Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus express... 28628824

Literature References

PubMed DOI Target Context # Activities
28337328 10.1021/acsmedchemlett.7b00008 dengue virus type 2 4
28337328 10.1021/acsmedchemlett.7b00008 Huh-7 1
28337328 10.1021/acsmedchemlett.7b00008 ADMET 1
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase JAK3 1
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase Blk 1
28628824 10.1016/j.ejmech.2017.06.016 Cytoplasmic tyrosine-protein kinase BMX 1
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase BTK 1

Data from ChEMBL 36 via Core Engine