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Compound Detail

CHEMBL4068097

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C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(S(=O)(=O)NC(C)(C)C)cc6)cc5c43)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068097
Phase Preclinical
Structure Type MOL
InChI Key JXVBUPCEADJXCV-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

578.7
MW (Da)
5.36
ALogP
6
HBA
1
HBD
101.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H30N4O4S
MW 578.69
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.00

Activity Summary

IC50 7 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.97 7.965 10.7 2
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.75 7.7433 18.0 3
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 7.08 7.08 83.6 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.27 6.27 536.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.03833 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 10.7 nM 7.97 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Tyrosine-protein kinase BTK IC50 = 11.0 nM 7.96 Binding Assay: DiscoverX binding assays were performed according to published me... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 18.0 nM 7.75 Binding Assay: DiscoverX binding assays were performed according to published me... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 18.1 nM 7.74 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 18.1 nM 7.74 In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), ... -
Tyrosine-protein kinase Blk IC50 = 83.6 nM 7.08 Inhibition of recombinant full length His-tagged human BLK expressed in baculovi... 28628824
Serine/threonine-protein kinase mTOR IC50 = 536.0 nM 6.27 Binding Assay: DiscoverX binding assays were performed according to published me... -

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 BTK 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 Blk 1
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine