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Compound Detail

CHEMBL257591

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COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257591
Phase Preclinical
Structure Type MOL
InChI Key CEIIEALEIHQDBX-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

311.7
MW (Da)
3.30
ALogP
5
HBA
2
HBD
85.6
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14ClN3O4
MW 311.73
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.14

Activity Summary

EC50 6 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 6.8 6.06 158.5 5
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 EC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 158.49 nM 6.8 Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH... 20591663
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 220.0 nM 6.66 Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis... 34374537
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 1500.0 nM 5.82 Activity at human alpha-7 nACh receptor expressed in Xenopus laevis oocyte asses... 18198823
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 1500.0 nM 5.82 Positive allosteric modulation of rat alpha7 nAChR expressed in xenopus laevis o... 38393821
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 2500.0 nM 5.6 Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis... 38393821
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 3800.0 nM 5.42 Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte... 25232969

Literature References

PubMed DOI Target Context # Activities
38393821 10.1021/acs.jmedchem.3c02323 Neuronal acetylcholine receptor subunit alpha-7 5
17470817 10.1073/pnas.0701321104 Unchecked 3
31755711 10.1021/acs.jmedchem.9b01569 ADMET 3
- 10.6019/CHEMBL5303304 Fibroblast 3
- 10.6019/CHEMBL5303304 U2OS 3
17470817 10.1073/pnas.0701321104 Mus musculus 2
20591663 10.1016/j.bmcl.2010.06.014 Neuronal acetylcholine receptor subunit alpha-7 2
25232969 10.1016/j.ejmech.2014.09.039 HT-22 2
25232969 10.1016/j.ejmech.2014.09.039 Neuronal acetylcholine receptor subunit alpha-7 2
25790278 10.1021/jm501873p Glycine receptor subunit alpha-1 2
- 10.6019/CHEMBL5303304 HEK-293T 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
18198823 10.1021/jm070256g Neuronal acetylcholine receptor subunit alpha-7 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
34374537 10.1021/acs.jmedchem.1c01058 Neuronal acetylcholine receptor subunit alpha-7 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
17470817 10.1073/pnas.0701321104 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine