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Compound Detail

CHEMBL5285607

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CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCCN6CCC(COC(=O)Nc7ccc(F)cc7-c7ccc(F)c(Cl)c7)CC6)nn5)nn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5285607
Phase Preclinical
Structure Type MOL
InChI Key IPPGGAXXAKWHHQ-UHFFFAOYSA-N
5
Targets
15
Activities
3
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

1053.7
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C58H63ClF2N10O5
MW 1053.66

Activity Summary

Ki 9 meas. best 9.88
Kd 4 meas. best 8.14
IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.88 9.184 0.1 5
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.85 8.85 1.4 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.82 8.82 1.5 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Kd 8.14 8.11 7.3 2
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 8.13 8.13 7.4 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.96 7.96 11.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Kd 7.64 7.63 23.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 6.89 6.63 130.0 2

Pharmacokinetic Data

Parameter Value Units Species
ka 0.37 /min Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.1318 nM 9.88 Displacement of tiotropium bromide from human muscarinic M3 receptor expressed i... 36484801
Muscarinic acetylcholine receptor M3 Ki = 0.15 nM 9.82 Displacement of tiotropium bromide from human muscarinic M3 receptor expressed i... 36484801
Muscarinic acetylcholine receptor M3 Ki = 1.2 nM 8.92 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... 36484801
Muscarinic acetylcholine receptor M4 Ki = 1.4 nM 8.85 Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expres... 36484801
Muscarinic acetylcholine receptor M1 Ki = 1.5 nM 8.82 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres... 36484801
Muscarinic acetylcholine receptor M3 Ki = 2.188 nM 8.66 Displacement of atropine from human muscarinic M3 receptor expressed in CHO cell... 36484801
Muscarinic acetylcholine receptor M3 Ki = 2.3 nM 8.64 Displacement of atropine from human muscarinic M3 receptor expressed in CHO cell... 36484801
Muscarinic acetylcholine receptor M1 Kd = 7.3 nM 8.14 Binding affinity to saturated human muscarinic M1 expressed in CHO cells assesse... 36484801
Muscarinic acetylcholine receptor M5 Ki = 7.4 nM 8.13 Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expres... 36484801
Muscarinic acetylcholine receptor M1 Kd = 8.3 nM 8.08 Binding affinity to saturated human muscarinic M1 expressed in CHO cells assesse... 36484801
Muscarinic acetylcholine receptor M2 Ki = 11.0 nM 7.96 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... 36484801
Muscarinic acetylcholine receptor M3 Kd = 23.0 nM 7.64 Binding affinity to saturated human muscarinic M3 expressed in CHO cells assesse... 36484801
Muscarinic acetylcholine receptor M3 Kd = 24.0 nM 7.62 Binding affinity to saturated human muscarinic M3 expressed in CHO cells assesse... 36484801
Muscarinic acetylcholine receptor M3 IC50 = 130.0 nM 6.89 Binding affinity to human muscarinic M3 receptor expressed in human HEK293T cell... 36484801
Muscarinic acetylcholine receptor M3 IC50 = 430.0 nM 6.37 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