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Compound Detail

CHEMBL4091991

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C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091991
Phase Preclinical
Structure Type MOL
InChI Key SFMJNHNUOVADRW-UHFFFAOYSA-N
9
Targets
33
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
5.01
ALogP
6
HBA
2
HBD
110.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C29H24N4O4S
MW 524.60
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.21

Activity Summary

IC50 32 meas. best 8.1
Ki 1 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 Ki 8.49 8.49 3.2 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 8.1 7.5588 8.0 8
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 7.98 7.58 10.4 6
BaF3
CHEMBL614524
 IC50 7.6 6.925 25.0 2
Epidermal growth factor receptor
CHEMBL203
 IC50 6.76 6.065 175.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.76 6.4125 175.0 4
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.49 6.49 325.0 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.42 6.42 377.0 4
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 6.18 6.18 653.0 3
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 5.28 5.28 5250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK Ki = 3.2 nM 8.49 Irreversible inhibition of recombinant full length His-tagged human BTK expresse... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 8.0 nM 8.1 Affinity Biochemical interaction: (SelectScreen Z'lyte assay (Invitrogen)) EUB00... -
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 = 8.0 nM 8.1 Inhibition of BMX (unknown origin) by Z'LYTE assay 23594111
Cytoplasmic tyrosine-protein kinase BMX IC50 = 7.99 nM 8.1 Inhibition of recombinant full length His-tagged human BMX expressed in baculovi... 28628824
Cytoplasmic tyrosine-protein kinase BMX IC50 = 7.99 nM 8.1 In vitro Kinase Assay: Purified BMX was mixed with substrate (FAK or Bmxtides), ... -
Tyrosine-protein kinase BTK IC50 = 10.4 nM 7.98 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824
Tyrosine-protein kinase BTK IC50 = 10.4 nM 7.98 Inhibition of BTK (unknown origin) by Z'LYTE assay 23594111
Tyrosine-protein kinase BTK IC50 = 10.4 nM 7.98 Affinity Biochemical interaction: (SelectScreen Z'lyte assay (Invitrogen)) EUB00... -
Tyrosine-protein kinase BTK IC50 = 10.4 nM 7.98 Inhibition of full-length recombinant human His-tagged BTK expressed in baculovi... 28140585
BaF3 IC50 = 25.0 nM 7.6 Antiproliferative activity against TEL-BMX transformed mouse BaF3 cells assessed... 37437350
Tyrosine-protein kinase BTK IC50 = 49.0 nM 7.31 Binding Assay: DiscoverX binding assays were performed according to published me... -
Cytoplasmic tyrosine-protein kinase BMX IC50 = 138.0 nM 6.86 Inhibition of Flag-tagged BMX (unknown origin) expressed in HEK293T cells pre in... 23594111
Cytoplasmic tyrosine-protein kinase BMX IC50 = 138.0 nM 6.86 Affinity On-target Cellular interaction: (BMX IP kinase assay in HEK293 cells) E... -
Tyrosine-protein kinase JAK3 IC50 = 175.0 nM 6.76 Selectivity interaction (Invitrogen SelectScreen (enzymatic activity assay)) EUB... -
Tyrosine-protein kinase JAK3 IC50 = 175.0 nM 6.76 Binding Assay: DiscoverX binding assays were performed according to published me... -
Epidermal growth factor receptor IC50 = 175.0 nM 6.76 Inhibition of EGFR T790M mutant (unknown origin) by Z'LYTE assay 23594111
Tyrosine-protein kinase JAK3 IC50 = 175.0 nM 6.76 Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus express... 28628824
Serine/threonine-protein kinase mTOR IC50 = 325.0 nM 6.49 Binding Assay: DiscoverX binding assays were performed according to published me... -
Tyrosine-protein kinase Blk IC50 = 377.0 nM 6.42 Selectivity interaction (Invitrogen SelectScreen (enzymatic activity assay)) EUB... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 346
- 10.6019/CHEMBL4689842 U2OS 346
- 10.6019/CHEMBL4689842 HEK-293T 346
- 10.6019/CHEMBL5465560 Tyrosine-protein kinase ABL1 30
23594111 10.1021/cb4000629 Unchecked 27
- 10.6019/CHEMBL5465560 Epidermal growth factor receptor 25
- 10.6019/CHEMBL5465560 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 20
- 10.6019/CHEMBL5465560 Mast/stem cell growth factor receptor Kit 16
23594111 10.1021/cb4000629 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5465560 Receptor-type tyrosine-protein kinase FLT3 14
23594111 10.1021/cb4000629 Epidermal growth factor receptor 13
23594111 10.1021/cb4000629 Molecular identity unknown 12
23594111 10.1021/cb4000629 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
23594111 10.1021/cb4000629 BaF3 9
- 10.6019/CHEMBL5444388 Cytoplasmic tyrosine-protein kinase BMX 9
23594111 10.1021/cb4000629 Mast/stem cell growth factor receptor Kit 8
- 10.6019/CHEMBL5465560 Proto-oncogene tyrosine-protein kinase receptor Ret 8
23594111 10.1021/cb4000629 Receptor-type tyrosine-protein kinase FLT3 7
- 10.6019/CHEMBL5444388 Tyrosine-protein kinase BTK 7
- 10.6019/CHEMBL5465560 Hepatocyte growth factor receptor 6

Data from ChEMBL 36 via Core Engine