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Compound Detail

CHEMBL4568735

NVS-MALT1
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CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2cc(Cl)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4568735
Name NVS-MALT1
Phase Preclinical
Structure Type MOL
InChI Key NVGROBHDOYRPAN-FPTDNZKUSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

574.0
MW (Da)
4.72
ALogP
8
HBA
1
HBD
105.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C24H27ClF3N5O4S
MW 574.03
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.39

Activity Summary

IC50 9 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mucosa-associated lymphoid tissue lymphoma translocation protein 1
CHEMBL3632452
 IC50 8.62 7.9314 2.4 7
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.46 5.46 3500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 2.4 nM 8.62 Human biochemical (TR-FRET) assay (high salt) -
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 2.4 nM 8.62 Affinity Biochemical interaction (TR-FRET assay (high salt)) EUB0000239b MALT1 -
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 3.4 nM 8.47 Jurkat IL-2 (IL2-RGA PMA + anti-CD28) -
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 3.4 nM 8.47 Affinity Phenotypic Cellular interaction (Jurkat IL-2 (IL2-RGA PMA + anti-CD28))... -
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 18.0 nM 7.75 Human biochemical (TR-FRET) assay (low salt) -
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 130.0 nM 6.89 IL-2 – PMA + anti-CD28 + 50% Rat whole blood -
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 200.0 nM 6.7 IL-2 – PMA + anti-CD28 + 50% Human whole blood -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 3500.0 nM 5.46 Kinase panel -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 3500.0 nM 5.46 Selectivity interaction (Kinase panel) EUB0000239b FLT3 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507320 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507320 Receptor-type tyrosine-protein kinase FLT3 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507320 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507320 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4507320 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4689842 HEK-293T 9
- 10.6019/CHEMBL4507320 Unchecked 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507320 Mucosa-associated lymphoid tissue lymphoma translocation protein 1 5
- 10.6019/CHEMBL4507320 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507320 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507320 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507320 Leucine-rich repeat serine/threonine-protein kinase 2 2
- 10.6019/CHEMBL4507320 Ribosomal protein S6 kinase alpha-4 2
- 10.6019/CHEMBL4507320 Ribosomal protein S6 kinase alpha-5 2

Data from ChEMBL 36 via Core Engine