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Compound Detail

CHEMBL318812

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CN1CC2CC1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318812
Phase Preclinical
Structure Type MOL
InChI Key XXWOCVWJOICKHA-GQOXECLESA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.95
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.86
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 C22H25NO3
MW 351.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.17

Activity Summary

Ki 6 meas. best 9.71
Kd 4 meas. best 10.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL2094109
 Kd 10.92 10.92 0.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 9.71 9.61 0.2 3
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 9.66 9.66 0.2 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 9.35 9.35 0.4 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 8.95 8.95 1.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Kd = 0.01202 nM 10.92 Inhibition of methacholine induced phasic contraction of guinea pig ileum 1956033
Muscarinic acetylcholine receptor Ki = 0.197 nM 9.71 Inhibition of [3H]pirenzepine binding against muscarinic acetylcholine receptor ... 1956033
Muscarinic acetylcholine receptor M1 Ki = 0.22 nM 9.66 Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 0.254 nM 9.6 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Muscarinic acetylcholine receptor Ki = 0.302 nM 9.52 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat h... 1956033
Muscarinic acetylcholine receptor Ki = 0.449 nM 9.35 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in guine... 1956033
Muscarinic acetylcholine receptor M3 Ki = 1.12 nM 8.95 Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB ... 1956033

Literature References

PubMed DOI Target Context # Activities
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor 6
1956033 10.1021/jm00115a003 Cavia porcellus 2
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M1 1
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine