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Compound Detail

CHEMBL279453

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CCCN(CCC)CC1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279453
Phase Preclinical
Structure Type MOL
InChI Key MZDYABXXPZNUCT-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.47
ALogP
5
HBA
2
HBD
80.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38N6O2
MW 478.64
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.12

Activity Summary

Ki 14 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor DM1
CHEMBL2366467
 Ki 8.32 8.265 4.8 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.28 8.24 5.3 3
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.0 8.0 10.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.91 7.6433 12.4 3
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.18 7.18 66.1 2
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.27 6.27 537.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor DM1 Ki = 4.8 nM 8.32 Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation coun... 17319687
Muscarinic acetylcholine receptor M2 Ki = 5.28 nM 8.28 Compound was evaluated for displacement of [3H]-QNB from human Muscarinic m2 rec... -
Muscarinic acetylcholine receptor M2 Ki = 6.026 nM 8.22 Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]... 11354386
Muscarinic acetylcholine receptor M2 Ki = 6.026 nM 8.22 Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in stable C... 31074983
Muscarinic acetylcholine receptor DM1 Ki = 6.1 nM 8.21 Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillatio... 17319687
Muscarinic acetylcholine receptor M4 Ki = 10.0 nM 8.0 Affinity for Muscarinic acetylcholine receptor M4 expressed in CHO cells by [3H]... 11354386
Muscarinic acetylcholine receptor M4 Ki = 10.0 nM 8.0 Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in stable C... 31074983
Muscarinic acetylcholine receptor M1 Ki = 12.4 nM 7.91 Compound was evaluated for displacement of [3H]QNB from human Muscarinic m1 rece... -
Muscarinic acetylcholine receptor M1 Ki = 30.9 nM 7.51 Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]... 11354386
Muscarinic acetylcholine receptor M1 Ki = 30.9 nM 7.51 Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in stable C... 31074983
Muscarinic acetylcholine receptor M3 Ki = 66.07 nM 7.18 Affinity for Muscarinic acetylcholine receptor M3 expressed in CHO cells by [3H]... 11354386
Muscarinic acetylcholine receptor M3 Ki = 66.07 nM 7.18 Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in stable C... 31074983
Muscarinic acetylcholine receptor M5 Ki = 537.03 nM 6.27 Affinity for Muscarinic acetylcholine receptor M5 expressed in CHO cells by [3H]... 11354386
Muscarinic acetylcholine receptor M5 Ki = 537.03 nM 6.27 Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in stable C... 31074983

Literature References

PubMed DOI Target Context # Activities
17319687 10.1021/jf0631934 Musca domestica 5
17319687 10.1021/jf0631934 Muscarinic acetylcholine receptor DM1 2
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M5 1
11354386 10.1016/s0960-894x(01)00186-x Muscarinic acetylcholine receptor M1 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M4 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M3 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M2 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M1 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M2 and M5 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M2 and M4 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptors; M2 & M3 1
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptors; M1 & M2 1
- 10.1016/0960-894X(96)00107-2 Muscarinic acetylcholine receptors; M1 & M2 1
- 10.1016/0960-894X(96)00107-2 Muscarinic acetylcholine receptor M2 1
- 10.1016/0960-894X(96)00107-2 Muscarinic acetylcholine receptor M1 1
11354386 10.1016/s0960-894x(01)00186-x Muscarinic acetylcholine receptor M5 1
11354386 10.1016/s0960-894x(01)00186-x Muscarinic acetylcholine receptor M4 1
11354386 10.1016/s0960-894x(01)00186-x Muscarinic acetylcholine receptor M3 1
11354386 10.1016/s0960-894x(01)00186-x Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine