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Compound Detail

CHEMBL109405

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C1=C(c2cc3ccccc3o2)C2CCN1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109405
Phase Preclinical
Structure Type MOL
InChI Key AYQKIBOBFAZBCX-UHFFFAOYSA-N
8
Targets
13
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

225.3
MW (Da)
3.50
ALogP
2
HBA
0
HBD
16.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15NO
MW 225.29
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.11

Activity Summary

Ki 8 meas. best 8.02
IC50 5 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 8.02 7.42 9.6 5
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.02 8.02 9.6 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.51 7.51 31.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Ki 7.23 7.23 59.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.21 5.21 6200.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.77 4.77 17100.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.21 4.21 61300.0 1
Leishmania donovani
CHEMBL367
 IC50 4.09 4.09 82000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 9.6 nM 8.02 Receptor binding affinity (Ki) against Muscarinic acetylcholine receptor (cerebr... 8765510
Muscarinic acetylcholine receptor M1 Ki = 9.6 nM 8.02 Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacem... 7853341
Muscarinic acetylcholine receptor Ki = 31.0 nM 7.51 Receptor binding affinity (Ki) for Muscarinic acetylcholine receptor (heart)was ... 8765510
Muscarinic acetylcholine receptor M2 Ki = 31.0 nM 7.51 Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacem... 7853341
Muscarinic acetylcholine receptor Ki = 59.0 nM 7.23 Receptor binding affinity (Ki) for Muscarinic acetylcholine receptor (parotid gl... 8765510
Muscarinic acetylcholine receptor M3 Ki = 59.0 nM 7.23 Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacem... 7853341
Muscarinic acetylcholine receptor Ki = 67.0 nM 7.17 Receptor binding affinity (Ki) for Muscarinic acetylcholine receptor (urinary bl... 8765510
Muscarinic acetylcholine receptor Ki = 67.0 nM 7.17 Binding affinity for muscarinic acetylcholine receptor by measuring displacement... 7853341
Plasmodium falciparum IC50 = 6200.0 nM 5.21 Antiplasmodial activity after 48 hrs against chloroquine and pyrimethamine-resis... 17709461
Trypanosoma brucei rhodesiense IC50 = 17100.0 nM 4.77 Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 bloodstrea... 17709461
Trypanosoma cruzi IC50 = 61300.0 nM 4.21 Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Tulahuen ... 17709461
Leishmania donovani IC50 = 82000.0 nM 4.09 Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 axenic amast... 17709461

Literature References

PubMed DOI Target Context # Activities
8765510 10.1021/jm950455c Muscarinic acetylcholine receptor 4
17709461 10.1128/aac.00205-07 Leishmania amazonensis 4
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor 2
8765510 10.1021/jm950455c Cavia porcellus 1
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M1 1
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M2 1
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M3 1
17709461 10.1128/aac.00205-07 Plasmodium falciparum 1
17709461 10.1128/aac.00205-07 Trypanosoma brucei rhodesiense 1
17709461 10.1128/aac.00205-07 Trypanosoma cruzi 1
17709461 10.1128/aac.00205-07 L6 1
17709461 10.1128/aac.00205-07 Leishmania donovani 1
17709461 10.1128/aac.00205-07 Squalene synthase 1
17709461 10.1128/aac.00205-07 Farnesyltransferase, putative 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine