Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.34	6.24	-43.52	2	7	1	75	352.418	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	6.04	-38.61	2	7	1	75	352.418	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	3.86	-15.5	1	7	0	74	351.41	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	6.41	-88.36	3	7	2	77	353.426	2	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Molecular_Solubility	1.807	Bitter DB
ALOGPS_SOLUBILITY	6.82e-01 g/l	DrugBank-approved
UniProt Database Links	ACM2_CHICK	ChEBI
biological_use	Antiemetic	IBScreen Bioactives IBScreen Bioactives
therap	antiulcer	MicroSource Spectrum
Patent Database Links	EP1229034; EP1520582; US2004261190; US2005059686; US2006188576; US2006270676; US2006270681; US2007202050; US2007202055; US2007203104; US2007207222; US2007207998; US2007265251; US2008227797; WO2007095043; WO2007103687; WO2007135574	ChEBI
mechanism	Muscarine M 1 receptor antagonist	ZereneX Building Blocks
mechanism	Muscarine M 1 receptor antagonist	IBScreen Bioactives IBScreen Bioactives
mechanism	Parasympatholytic	IBScreen Bioactives
Therapy	Selective M1 muscarinic acetylcholine receptor antagonist	SMDC MicroSource
biological_use	Spasmolytic	IBScreen Bioactives
biological_use	Used for gastric ulcer treatment	IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	22	0.41	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	750	0.33	Binding ≤ 10μM
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	750	0.33	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	750	0.33	Binding ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic	Eukaryotes	750	0.33	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	750	0.33	Binding ≤ 10μM
Q8WMX0-1-E	Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.45	Binding ≤ 10μM
Z104303-1-O	Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other	Other	900	0.33	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	8	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	22	0.41	Binding ≤ 1μM
Z104303	Z104303	Muscarinic Acetylcholine Receptor	1000	0.32	Binding ≤ 1μM
Q8WMX0_BOVIN	Q8WMX0	Muscarinic Acetylcholine Receptor M1, Bovin	170	0.36	Binding ≤ 1μM
ACM1_MOUSE	P12657	Muscarinic Acetylcholine Receptor M1, Mouse	750	0.33	Binding ≤ 1μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	119	0.37	Binding ≤ 1μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	120	0.37	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	173.780083	0.36	Binding ≤ 1μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	120	0.37	Binding ≤ 1μM
ACM2_MOUSE	Q9ERZ4	Muscarinic Acetylcholine Receptor M2, Mouse	750	0.33	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	110	0.37	Binding ≤ 1μM
ACM3_MOUSE	Q9ERZ3	Muscarinic Acetylcholine Receptor M3, Mouse	750	0.33	Binding ≤ 1μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	240	0.36	Binding ≤ 1μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	13.8038426	0.42	Binding ≤ 1μM
ACM4_MOUSE	P32211	Muscarinic Acetylcholine Receptor M4, Mouse	750	0.33	Binding ≤ 1μM
ACM4_RAT	P08485	Muscarinic Acetylcholine Receptor M4, Rat	330	0.35	Binding ≤ 1μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	340.6	0.35	Binding ≤ 1μM
ACM5_MOUSE	Q920H4	Muscarinic Acetylcholine Receptor M5, Mouse	750	0.33	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	22	0.41	Binding ≤ 10μM
Z104303	Z104303	Muscarinic Acetylcholine Receptor	1000	0.32	Binding ≤ 10μM
ACM1_MOUSE	P12657	Muscarinic Acetylcholine Receptor M1, Mouse	750	0.33	Binding ≤ 10μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	119	0.37	Binding ≤ 10μM
ACM1_RAT	P08482	Muscarinic Acetylcholine Receptor M1, Rat	120	0.37	Binding ≤ 10μM
Q8WMX0_BOVIN	Q8WMX0	Muscarinic Acetylcholine Receptor M1, Bovin	170	0.36	Binding ≤ 10μM
ACM2_RAT	P10980	Muscarinic Acetylcholine Receptor M2, Rat	120	0.37	Binding ≤ 10μM
ACM2_MOUSE	Q9ERZ4	Muscarinic Acetylcholine Receptor M2, Mouse	750	0.33	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	173.780083	0.36	Binding ≤ 10μM
ACM3_MOUSE	Q9ERZ3	Muscarinic Acetylcholine Receptor M3, Mouse	750	0.33	Binding ≤ 10μM
ACM3_RAT	P08483	Muscarinic Acetylcholine Receptor M3, Rat	1310	0.32	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	110	0.37	Binding ≤ 10μM
ACM4_RAT	P08485	Muscarinic Acetylcholine Receptor M4, Rat	1670	0.31	Binding ≤ 10μM
ACM4_HUMAN	P08173	Muscarinic Acetylcholine Receptor M4, Human	13.8038426	0.42	Binding ≤ 10μM
ACM4_MOUSE	P32211	Muscarinic Acetylcholine Receptor M4, Mouse	750	0.33	Binding ≤ 10μM
ACM5_HUMAN	P08912	Muscarinic Acetylcholine Receptor M5, Human	340.6	0.35	Binding ≤ 10μM
ACM5_MOUSE	Q920H4	Muscarinic Acetylcholine Receptor M5, Mouse	750	0.33	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	8.1	0.44	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Acetylcholine regulates insulin secretion	Homo sapiens (ACM3_HUMAN) Mus musculus (ACM3_MOUSE) Rattus norvegicus (ACM3_RAT)
Adenosine P1 receptors	Homo sapiens (AA3R_HUMAN)
G alpha (i) signalling events	Rattus norvegicus (ACM2_RAT) Homo sapiens (ACM2_HUMAN) Mus musculus (ACM4_MOUSE)
G alpha (q) signalling events	Rattus norvegicus (ACM1_RAT) Homo sapiens (ACM5_HUMAN) Mus musculus (ACM1_MOUSE)
Muscarinic acetylcholine receptors	Mus musculus (ACM1_MOUSE) Homo sapiens (ACM2_HUMAN) Rattus norvegicus (ACM1_RAT)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.

Synonyms (104)
Vendors (23)
Annotations (29)
Representations (4)
Notes (12)
Targets (35)
Clustered (9)
Reactome (5)
Rings (0)
Analogs (0)