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Compound Detail

CHEMBL2449003

ENDO-ATROPINE
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CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2449003
Name ENDO-ATROPINE
Phase Preclinical
Structure Type MOL
InChI Key RKUNBYITZUJHSG-VFSICIBPSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

289.4
MW (Da)
1.93
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

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H23NO3
MW 289.38
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.79

Activity Summary

Ki 18 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 9.85 9.3275 0.1 4
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.57 9.57 0.3 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.57 9.57 0.3 2
Muscarinic acetylcholine receptor M4
CHEMBL317
 Ki 9.25 9.25 0.6 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 9.06 9.06 0.9 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 9.02 9.02 1.0 1
Muscarinic acetylcholine receptor M5
CHEMBL277
 Ki 8.74 8.74 1.8 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 8.57 8.57 2.7 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.55 8.304 2.8 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M5 Ki = 0.14 nM 9.85 Antagonist activity at muscarinic M5 receptor (unknown origin) by PDSP assay 23707254
Muscarinic acetylcholine receptor M3 Ki = 0.2692 nM 9.57 Displacement of [3H]QNB from muscarinic M3 receptor (unknown origin) 24365159
Muscarinic acetylcholine receptor M1 Ki = 0.2692 nM 9.57 Displacement of [3H]QNB from muscarinic M1 receptor (unknown origin) 24365159
Muscarinic acetylcholine receptor M3 Ki = 0.27 nM 9.57 Displacement of [3H]QNB from muscarinic M3 receptor (unknown origin) 24365159
Muscarinic acetylcholine receptor M1 Ki = 0.27 nM 9.57 Displacement of [3H]QNB from muscarinic M1 receptor (unknown origin) 24365159
Muscarinic acetylcholine receptor M5 Ki = 0.3388 nM 9.47 Displacement of [3H]QNB from muscarinic M5 receptor (unknown origin) 24365159
Muscarinic acetylcholine receptor M5 Ki = 0.34 nM 9.47 Displacement of [3H]QNB from muscarinic M5 receptor (unknown origin) 24365159
Muscarinic acetylcholine receptor M4 Ki = 0.56 nM 9.25 Displacement of [3H]NMS from rat muscarinic M4 receptor expressed in CHO cells 18178088
Muscarinic acetylcholine receptor M1 Ki = 0.88 nM 9.06 Displacement of [3H]NMS from rat muscarinic M1 receptor expressed in CHO cells 18178088
Muscarinic acetylcholine receptor M3 Ki = 0.96 nM 9.02 Displacement of [3H]NMS from rat muscarinic M3 receptor expressed in CHO cells 18178088
Muscarinic acetylcholine receptor M5 Ki = 1.8 nM 8.74 Displacement of [3H]NMS from rat muscarinic M5 receptor expressed in CHO cells 18178088
Muscarinic acetylcholine receptor M2 Ki = 2.69 nM 8.57 Displacement of [3H]NMS from rat muscarinic M2 receptor expressed in CHO cells 18178088
Muscarinic acetylcholine receptor M2 Ki = 2.818 nM 8.55 Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-... 25051097
Muscarinic acetylcholine receptor M5 Ki = 3.02 nM 8.52 Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 3.631 nM 8.44 Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-... 25051097
Muscarinic acetylcholine receptor M2 Ki = 4.571 nM 8.34 Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 5.012 nM 8.3 Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 12.88 nM 7.89 Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-... 25051097

Literature References

PubMed DOI Target Context # Activities
25051097 10.1021/jm500790x Muscarinic acetylcholine receptor M2 6
592326 10.1021/jm00222a015 Mus musculus 3
850239 10.1021/jm00214a015 Rattus norvegicus 3
22931300 10.1021/tx300075j Liver microsomes 2
24365159 10.1016/j.bmcl.2013.12.024 Muscarinic acetylcholine receptor M1 2
24365159 10.1016/j.bmcl.2013.12.024 Muscarinic acetylcholine receptor M3 2
24365159 10.1016/j.bmcl.2013.12.024 Muscarinic acetylcholine receptor M5 2
23719280 10.1016/j.bmc.2013.05.004 Ileum 2
10803964 10.1271/bbb.64.610 Bombyx mori 2
22931300 10.1021/tx300075j Cytochrome P450 3A4 2
17590241 10.1016/j.ejmech.2007.04.012 Stomach 2
18178088 10.1016/j.bmcl.2007.12.051 Muscarinic acetylcholine receptor M1 1
22931300 10.1021/tx300075j Cytochrome P450 1A2 1
25051097 10.1021/jm500790x Muscarinic acetylcholine receptor M5 1
22931300 10.1021/tx300075j Cytochrome P450 2C9 1
22931300 10.1021/tx300075j Cytochrome P450 2C19 1
22931300 10.1021/tx300075j Cytochrome P450 2D6 1
18178088 10.1016/j.bmcl.2007.12.051 Muscarinic acetylcholine receptor M5 1
18178088 10.1016/j.bmcl.2007.12.051 Muscarinic acetylcholine receptor M4 1
18178088 10.1016/j.bmcl.2007.12.051 Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine