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Compound Detail

CHEMBL4560589

MLi-2-NC
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C[C@@H]1CN(c2cc(-c3nn(C)c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4560589
Name MLi-2-NC
Phase Preclinical
Structure Type MOL
InChI Key YGCZGTCXWBPTDC-GASCZTMLSA-N
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
3.58
ALogP
7
HBA
0
HBD
65.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N5O2
MW 393.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.87

Activity Summary

Ki 6 meas. best 5.97
IC50 3 meas. best 5.26
EC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 EC50 6.38 6.38 421.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.97 5.97 1071.5 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.8 5.8 1584.9 3
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 5.26 5.2133 5439.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 421.0 nM 6.38 Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000... -
Sigma intracellular receptor 2 Ki = 1074.98 nM 5.97 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 1071.52 nM 5.97 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 1074.98 nM 5.97 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000706a 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)) EUB0000706a SIGMAR1 -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 5439.0 nM 5.26 Cellular assay monitoring dephosphorylation of pSer935 LRRK2 -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 6480.0 nM 5.19 LRRK2 Biochemical Assay -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 6480.0 nM 5.19 Affinity Biochemical interaction (Enzymatic assay) EUB0000706a LRRK2 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 261
- 10.6019/CHEMBL4689842 HEK-293T 261
- 10.6019/CHEMBL4689842 U2OS 260
- 10.6019/CHEMBL4507291 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507291 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507291 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507291 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507291 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507291 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507291 Leucine-rich repeat serine/threonine-protein kinase 2 4
- 10.6019/CHEMBL4507291 Sigma non-opioid intracellular receptor 1 3
- 10.6019/CHEMBL4507291 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507291 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507291 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507291 Ribosomal protein S6 kinase alpha-5 2

Data from ChEMBL 36 via Core Engine