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Compound Detail

CHEMBL3354074

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O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCO)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354074
Phase Preclinical
Structure Type MOL
InChI Key WOWRXMYCLGLRFQ-UHFFFAOYSA-N
8
Targets
16
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

386.6
MW (Da)
4.40
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H38N2O2
MW 386.58
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.52

Activity Summary

Ki 8 meas. best 7.0
EC50 4 meas. best 7.16
IC50 4 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 7.16 6.9675 69.2 4
D(4) dopamine receptor
CHEMBL219
 Ki 7.0 7.0 100.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.68 6.68 208.9 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.45 6.45 354.8 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.41 6.41 389.1 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 6.23 6.0533 588.8 3
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.2 6.2 631.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.03 6.03 933.2 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.02 6.02 955.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 5.94 5.94 1148.2 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.51 5.51 3090.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 EC50 = 69.18 nM 7.16 Positive modulatory activity at human M1 receptor expressed in HEK293T cells ass... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 85.11 nM 7.07 Positive modulatory activity at human M1 receptor expressed in HEK293T cells ass... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 100.0 nM 7.0 Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based G... 25275964
D(4) dopamine receptor Ki = 100.0 nM 7.0 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M2 Ki = 208.93 nM 6.68 Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 229.09 nM 6.64 Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based G... 25275964
Muscarinic acetylcholine receptor M1 Ki = 354.81 nM 6.45 Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M4 Ki = 389.05 nM 6.41 Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M4 IC50 = 588.84 nM 6.23 Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M3 Ki = 630.96 nM 6.2 Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M4 IC50 = 794.33 nM 6.1 Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ... 25275964
D(2) dopamine receptor Ki = 933.25 nM 6.03 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 29589445
D(3) dopamine receptor Ki = 954.99 nM 6.02 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 29589445
Muscarinic acetylcholine receptor M1 IC50 = 1148.15 nM 5.94 Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M4 IC50 = 1479.11 nM 5.83 Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ... 25275964
Muscarinic acetylcholine receptor M5 Ki = 3090.3 nM 5.51 Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by micropl... 25275964

Literature References

PubMed DOI Target Context # Activities
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M1 13
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M4 13
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M2 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M3 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M5 1
29589445 10.1021/acs.jmedchem.8b00265 D(2) dopamine receptor 1
29589445 10.1021/acs.jmedchem.8b00265 D(3) dopamine receptor 1
29589445 10.1021/acs.jmedchem.8b00265 D(4) dopamine receptor 1
29589445 10.1021/acs.jmedchem.8b00265 Unchecked 1
29589445 10.1021/acs.jmedchem.8b00265 Dopamine receptors; D3 & D4 1

Data from ChEMBL 36 via Core Engine