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Compound Detail

CHEMBL1683934

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O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1683934
Phase Preclinical
Structure Type MOL
InChI Key NVEMUJANQDPDSC-DHUJRADRSA-N
2
Targets
7
Activities
2
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

640.8
MW (Da)
6.97
ALogP
7
HBA
5
HBD
126.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H48N4O5
MW 640.82
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.33

Activity Summary

Ki 4 meas. best 11.0
EC50 3 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 11.0 9.9967 0.0 3
Beta-2 adrenergic receptor
CHEMBL210
 EC50 9.44 8.91 0.4 3
Beta-2 adrenergic receptor
CHEMBL210
 Ki 8.46 8.46 3.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL 51.0 mL.min-1.g-1 Homo sapiens
CL 19.5 mL.min-1.g-1 Homo sapiens
CL 25.33 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.01 nM 11.0 Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor afte... 21310610
Muscarinic acetylcholine receptor M3 Ki = 0.1259 nM 9.9 Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cell... 25629394
Beta-2 adrenergic receptor EC50 = 0.36 nM 9.44 Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as ... 21310610
Beta-2 adrenergic receptor EC50 = 0.3981 nM 9.4 Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells as... 25629394
Muscarinic acetylcholine receptor M3 Ki = 0.82 nM 9.09 Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 recept... -
Beta-2 adrenergic receptor Ki = 3.5 nM 8.46 Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed i... 21310610
Beta-2 adrenergic receptor EC50 = 13.0 nM 7.89 Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as... -

Literature References

PubMed DOI Target Context # Activities
25629394 10.1021/jm501915g Cavia porcellus 6
- 10.6019/CHEMBL3301361 ADMET 4
21310610 10.1016/j.bmcl.2011.01.043 Beta-2 adrenergic receptor 2
- 10.1039/C1MD00140J Liver microsome 2
- 10.6019/CHEMBL3301361 No relevant target 2
21310610 10.1016/j.bmcl.2011.01.043 Muscarinic acetylcholine receptor M3 1
- 10.1039/C1MD00140J Beta-2 adrenergic receptor 1
- 10.1039/C1MD00140J Muscarinic acetylcholine receptor M3 1
- 10.1039/C1MD00140J Beta-1 adrenergic receptor 1
25629394 10.1021/jm501915g Unchecked 1
25629394 10.1021/jm501915g Beta-2 adrenergic receptor 1
25629394 10.1021/jm501915g Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine