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Compound Detail

CHEMBL4584981

NVS-MALT1-C
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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 CHEMBL4584981
Name NVS-MALT1-C
Phase Preclinical
Structure Type MOL
InChI Key NVGROBHDOYRPAN-RCDICMHDSA-N
4
Targets
12
Activities
2
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

Extended Properties

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

Activity Summary

Ki 8 meas. best 6.05
IC50 4 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mucosa-associated lymphoid tissue lymphoma translocation protein 1
CHEMBL3632452
 IC50 6.72 6.22 190.0 4
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.05 6.05 889.8 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.8 5.8 1584.9 3
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.0 5.0 10000.0 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 = 190.0 nM 6.72 Human biochemical (TR-FRET) assay (high salt) -
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 190.0 nM 6.72 Affinity Biochemical interaction (TR-FRET assay (high salt)) EUB0000747a MALT1 -
Sigma intracellular receptor 2 Ki = 889.82 nM 6.05 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 891.25 nM 6.05 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 889.82 nM 6.05 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000747a TMEM97 -
Sigma non-opioid intracellular receptor 1 Ki = 1593.68 nM 5.8 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 1584.89 nM 5.8 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 1593.68 nM 5.8 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000747a SIGMAR1 -
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 1900.0 nM 5.72 Jurkat IL-2 (IL2-RGA PMA + anti-CD28) -
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 1900.0 nM 5.72 Affinity Phenotypic Cellular interaction (Jurkat IL-2 (IL2-RGA PMA + anti-CD28))... -
5-hydroxytryptamine receptor 7 Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of 5-HT7A -
5-hydroxytryptamine receptor 7 Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of 5-HT7A -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507320 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507320 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507320 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL4689842 Fibroblast 10
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4507320 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507320 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507320 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507320 Sigma non-opioid intracellular receptor 1 3
- 10.6019/CHEMBL4507320 5-hydroxytryptamine receptor 7 3
- 10.6019/CHEMBL4507320 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507320 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507320 Sigma intracellular receptor 2 3
- 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