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Compound Detail

CHEMBL5271406

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CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)NCCCCCCCCN2CCC(OC(=O)Nc3ccc(F)cc3-c3ccc(F)c(Cl)c3)CC2)c2ccc(S(=O)(=O)[O-])cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5271406
Phase Preclinical
Structure Type MOL
InChI Key BMNOFIWIZFZYES-UHFFFAOYSA-N
5
Targets
15
Activities
3
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

1160.9
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C61H76ClF2N5O9S2
MW 1160.89

Activity Summary

Ki 9 meas. best 9.85
Kd 4 meas. best 8.22
IC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.85 8.966 0.1 5
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.14 9.14 0.7 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 9.06 9.06 0.9 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 8.26 8.26 5.5 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Kd 8.22 8.205 6.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.02 8.02 9.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Kd 7.3 7.285 49.7 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 6.52 6.435 300.0 2

Pharmacokinetic Data

Parameter Value Units Species
ka 0.09 /min Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.14 nM 9.85 Displacement of tiotropium bromide from human muscarinic M3 receptor expressed i... 36484801
Muscarinic acetylcholine receptor M3 Ki = 0.1445 nM 9.84 Displacement of tiotropium bromide from human muscarinic M3 receptor expressed i... 36484801
Muscarinic acetylcholine receptor M1 Ki = 0.73 nM 9.14 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres... 36484801
Muscarinic acetylcholine receptor M4 Ki = 0.87 nM 9.06 Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expres... 36484801
Muscarinic acetylcholine receptor M3 Ki = 2.138 nM 8.67 Displacement of atropine from human muscarinic M3 receptor expressed in CHO cell... 36484801
Muscarinic acetylcholine receptor M3 Ki = 2.4 nM 8.62 Displacement of atropine from human muscarinic M3 receptor expressed in CHO cell... 36484801
Muscarinic acetylcholine receptor M5 Ki = 5.5 nM 8.26 Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expres... 36484801
Muscarinic acetylcholine receptor M1 Kd = 6.0 nM 8.22 Binding affinity to saturated human muscarinic M1 expressed in CHO cells assesse... 36484801
Muscarinic acetylcholine receptor M1 Kd = 6.5 nM 8.19 Binding affinity to saturated human muscarinic M1 expressed in CHO cells assesse... 36484801
Muscarinic acetylcholine receptor M2 Ki = 9.6 nM 8.02 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... 36484801
Muscarinic acetylcholine receptor M3 Ki = 14.0 nM 7.85 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... 36484801
Muscarinic acetylcholine receptor M3 Kd = 49.7 nM 7.3 Binding affinity to saturated human muscarinic M3 expressed in CHO cells assesse... 36484801
Muscarinic acetylcholine receptor M3 Kd = 54.0 nM 7.27 Binding affinity to saturated human muscarinic M3 expressed in CHO cells assesse... 36484801
Muscarinic acetylcholine receptor M3 IC50 = 300.0 nM 6.52 Binding affinity to human muscarinic M3 receptor expressed in human HEK293T cell... 36484801
Muscarinic acetylcholine receptor M3 IC50 = 450.0 nM 6.35 Binding affinity to human muscarinic M3 receptor expressed in human HEK293T cell... 36484801

Literature References

PubMed DOI Target Context # Activities
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M3 15
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M1 3
36484801 10.1021/acs.jmedchem.2c01376 Unchecked 2
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M2 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M4 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M5 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M1 and M3 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptors; M2 & M3 1
36484801 10.1021/acs.jmedchem.2c01376 CHO-K1 1

Data from ChEMBL 36 via Core Engine