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Compound Detail

CHEMBL4077107

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C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077107
Phase Preclinical
Structure Type MOL
InChI Key GFHLXZJWIUHXCL-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
4.62
ALogP
6
HBA
2
HBD
102.9
PSA (Ų)
0.31
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 C27H21N5O2
MW 447.50
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.75

Activity Summary

IC50 8 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.89 7.89 12.9 3
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.8 7.795 16.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.77 7.77 17.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.75 6.75 177.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.75 6.75 177.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1067 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 = 12.9 nM 7.89 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 12.9 nM 7.89 In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), ... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 13.0 nM 7.89 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase BTK IC50 = 16.0 nM 7.8 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase BTK IC50 = 16.4 nM 7.79 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Serine/threonine-protein kinase mTOR IC50 = 17.0 nM 7.77 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase JAK3 IC50 = 177.0 nM 6.75 Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus express... 28628824
Tyrosine-protein kinase Blk IC50 = 177.0 nM 6.75 Inhibition of recombinant full length His-tagged human BLK expressed in baculovi... 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