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Compound Detail

CHEMBL29188

LOMERIZINE
🧪 Phase II
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🧪 Phase II
COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29188
Name LOMERIZINE
Phase Phase II
Structure Type MOL
InChI Key JQSAYKKFZOSZGJ-UHFFFAOYSA-N

Known Names

Lomerizina Lomerizine
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
2
Known Names

Molecular Properties

468.5
MW (Da)
4.90
ALogP
5
HBA
0
HBD
34.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C27H30F2N2O3
MW 468.54
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

IC50 6 meas. best 7.58
EC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.58 6.7433 26.0 3
Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1
CHEMBL3885653
 IC50 7.05 7.05 90.0 1
Voltage-dependent N-type calcium channel subunit alpha-1B
CHEMBL4478
 IC50 5.61 5.61 2430.0 1
Chikungunya virus
CHEMBL4296563
 IC50 5.4 5.4 4020.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 5.05 5.05 9000.0 1
ADMET
CHEMBL612558
 EC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 26.0 nM 7.58 Inhibition of [3H]BTX binding to cardiac voltage-gated sodium channel 11170622
Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 IC50 = 90.0 nM 7.05 Blocking of rat N-type calcium channel alpha-1B/alpha-2-delta-1/beta-1b activity... 19815411
Unchecked IC50 = 150.0 nM 6.82 Blocking of rat Voltage-dependent L-type calcium channel alpha1c/alpha2delta-1/b... 19815411
Unchecked IC50 = 1480.0 nM 5.83 Inhibition of calcium channel L type in IMR32 cells 17134896
Voltage-dependent N-type calcium channel subunit alpha-1B IC50 = 2430.0 nM 5.61 Inhibition of calcium channel Cav2.2 in IMR32 cells 17134896
Chikungunya virus IC50 = 4020.0 nM 5.4 Antiviral activity against CHIKV infected in human Huh-7 cells assessed as inhib... 36804408
Trypanosoma cruzi EC50 = 9000.0 nM 5.05 Antitrypanosomal activity against Trypanosoma cruzi amastigotes infected in BESM... 20547819
ADMET EC50 = 22000.0 nM 4.66 Cytotoxicity against BESM cells after 88 hrs by HTS assay 20547819

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Mu-type opioid receptor 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
19815411 10.1016/j.bmcl.2009.09.008 Unchecked 2
17134896 10.1016/j.bmcl.2006.10.098 Unchecked 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
- 10.1101/2020.04.21.054387 SARS-CoV-2 1
20547819 10.1128/aac.01777-09 Unchecked 1
36804408 10.1016/j.bmcl.2023.129188 Chikungunya virus 1
36804408 10.1016/j.bmcl.2023.129188 ADMET 1
36804408 10.1016/j.bmcl.2023.129188 Huh-7 1
20547819 10.1128/aac.01777-09 ADMET 1
37468498 10.1038/s41467-023-40064-9 Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine