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Compound Detail

CHEMBL17045

OTENZEPAD
🧪 Phase II
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🧪 Phase II
CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17045
Name OTENZEPAD
Phase Phase II
Structure Type MOL
InChI Key UBRKDAVQCKZSPO-UHFFFAOYSA-N

Known Names

AF-DX 116 AF-DX-116 Otenzepad
8
Targets
80
Activities
2
Assay Types
1
PK Parameters
20
Publications
3
Known Names

Molecular Properties

421.6
MW (Da)
3.51
ALogP
5
HBA
1
HBD
68.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic

Flags

Natural Product

Extended Properties

Molecular Formula C24H31N5O2
MW 421.55
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.93

Activity Summary

IC50 72 meas. best 7.3
Ki 8 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL309
 IC50 7.3 6.85 50.0 6
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.28 7.185 52.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.75 6.51 179.0 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 6.64 5.9348 230.0 60
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.39 6.39 407.0 1
Muscarinic acetylcholine receptor DM1
CHEMBL2366467
 Ki 5.91 5.885 1220.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.68 5.68 2089.0 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 IC50 5.22 5.1467 6000.0 6

Pharmacokinetic Data

Parameter Value Units Species
KA 6.81 uM Oryctolagus cuniculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 IC50 = 50.0 nM 7.3 Inhibition of muscarinic (M2) receptor isolated from rat atria 7966137
Muscarinic acetylcholine receptor M2 IC50 = 50.0 nM 7.3 Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0... 2754696
Muscarinic acetylcholine receptor M2 Ki = 52.0 nM 7.28 Compound was evaluated for displacement of [3H]-QNB from human Muscarinic m2 rec... -
Muscarinic acetylcholine receptor M2 Ki = 81.0 nM 7.09 Binding affinity to human M2 muscarinic receptor 23379472
Muscarinic acetylcholine receptor M2 IC50 = 140.0 nM 6.85 Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0... 2754696
Muscarinic acetylcholine receptor M2 IC50 = 140.0 nM 6.85 Inhibition of muscarinic (M2) receptor isolated from rat atria 7966137
Muscarinic acetylcholine receptor M1 Ki = 179.0 nM 6.75 Compound was evaluated for displacement of [3H]QNB from human Muscarinic m1 rece... -
Muscarinic acetylcholine receptor IC50 = 230.0 nM 6.64 Inhibition of binding of [3H]L-quinuclidinyl benzilate ([3H]-l-QNB) to muscarini... 2724292
Muscarinic acetylcholine receptor IC50 = 240.0 nM 6.62 Inhibition of binding of [3H]L-quinuclidinyl benzilate ([3H]-l-QNB) to muscarini... 2724292
Muscarinic acetylcholine receptor IC50 = 250.0 nM 6.6 Inhibition of binding of [3H]l-quinuclidinyl benzilate ([3H]L-QNB) to muscarinic... 2724292
Muscarinic acetylcholine receptor IC50 = 250.0 nM 6.6 Inhibition of binding of [3H]L-quinuclidinyl benzilate ([3H]-l-QNB) to muscarini... 2724292
Muscarinic acetylcholine receptor IC50 = 260.0 nM 6.58 Inhibition of binding of [3H]l-quinuclidinyl benzilate ([3H]L-QNB) to muscarinic... 2724292
Muscarinic acetylcholine receptor IC50 = 260.0 nM 6.58 Inhibition of binding of [3H]L-quinuclidinyl benzilate ([3H]-l-QNB) to muscarini... 2724292
Muscarinic acetylcholine receptor IC50 = 300.0 nM 6.52 Inhibition of binding of [3H]l-quinuclidinyl benzilate ([3H]L-QNB) to muscarinic... 2724292
Muscarinic acetylcholine receptor IC50 = 310.0 nM 6.51 Inhibition of binding of [3H]L-quinuclidinyl benzilate ([3H]-l-QNB) to muscarini... 2724292
Muscarinic acetylcholine receptor IC50 = 310.0 nM 6.51 Inhibition of binding of [3H]l-quinuclidinyl benzilate ([3H]L-QNB) to muscarinic... 2724292
Muscarinic acetylcholine receptor IC50 = 310.0 nM 6.51 Inhibition of binding of [3H]l-quinuclidinyl benzilate ([3H]L-QNB) to muscarinic... 2724292
Muscarinic acetylcholine receptor IC50 = 320.0 nM 6.5 Inhibition of binding of [3H]L-quinuclidinyl benzilate ([3H]-l-QNB) to muscarini... 2724292
Muscarinic acetylcholine receptor M2 IC50 = 400.0 nM 6.4 Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0... 2754696
Muscarinic acetylcholine receptor M2 IC50 = 400.0 nM 6.4 Inhibition of muscarinic (M2) receptor isolated from rat atria 7966137

Literature References

PubMed DOI Target Context # Activities
2724292 10.1021/jm00126a004 Muscarinic acetylcholine receptor 60
17319687 10.1021/jf0631934 Musca domestica 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
2754696 10.1021/jm00128a008 Muscarinic acetylcholine receptor M3 3
2754696 10.1021/jm00128a008 Muscarinic receptor M2 and M3 3
7966137 10.1021/jm00048a014 Muscarinic acetylcholine receptor M2 3
7966137 10.1021/jm00048a014 Muscarinic acetylcholine receptor M3 3
7966137 10.1021/jm00048a014 Muscarinic acetylcholine receptors; M2 & M3 3
2754696 10.1021/jm00128a008 Muscarinic acetylcholine receptor M2 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
17319687 10.1021/jf0631934 Muscarinic acetylcholine receptor DM1 2
1379640 10.1021/jm00093a011 Muscarinic acetylcholine receptor M1 1
- 10.1016/0960-894X(96)00107-2 Muscarinic acetylcholine receptors; M1 & M2 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M4 1
- 10.1016/0960-894X(96)00107-2 Muscarinic acetylcholine receptor M2 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M2 1
- 10.1016/0960-894X(96)00107-2 Muscarinic acetylcholine receptor M1 1
8421282 10.1021/jm00053a021 Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine