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Compound Detail

CHEMBL521523

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C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CC5CCNCC5)c4)ccc3F)c2)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521523
Phase Preclinical
Structure Type MOL
InChI Key ZOZCBLGQKDOWFZ-QHCPKHFHSA-N
4
Targets
8
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
4.76
ALogP
4
HBA
3
HBD
56.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H39FN4O
MW 514.69
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.90

Activity Summary

Kd 6 meas. best 11.0
IC50 1 meas. best 5.0
Ki 1 meas. best 10.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Kd 11.0 11.0 0.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 10.5 10.5 0.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Kd 9.7 9.15 0.2 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 8.3 8.3 5.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.0 mL.min-1.g-1 Homo sapiens
CL 50.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Kd = 0.01 nM 11.0 Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO... 19243945
Muscarinic acetylcholine receptor M3 Kd = 0.01 nM 11.0 Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells asse... 18798607
Muscarinic acetylcholine receptor M3 Ki = 0.03162 nM 10.5 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 recepto... 18798607
Muscarinic acetylcholine receptor M1 Kd = 0.1995 nM 9.7 Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO... 19243945
Muscarinic acetylcholine receptor M1 Kd = 2.512 nM 8.6 Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells asse... 18798607
Muscarinic acetylcholine receptor M2 Kd = 5.012 nM 8.3 Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO... 19243945
Muscarinic acetylcholine receptor M2 Kd = 5.012 nM 8.3 Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expre... 18798607
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10000.0 nM 5.0 Inhibition of human ERG 18798607

Literature References

PubMed DOI Target Context # Activities
18798607 10.1021/jm800935u Mus musculus 5
18798607 10.1021/jm800935u Unchecked 4
18798607 10.1021/jm800935u Muscarinic acetylcholine receptor M3 3
18798607 10.1021/jm800935u Liver microsomes 2
18798607 10.1021/jm800935u Cytochrome P450 1A2 1
18798607 10.1021/jm800935u Muscarinic acetylcholine receptor M1 and M3 1
18798607 10.1021/jm800935u Muscarinic acetylcholine receptors; M2 & M3 1
18798607 10.1021/jm800935u Voltage-gated inwardly rectifying potassium channel KCNH2 1
18798607 10.1021/jm800935u Cytochrome P450 3A4 1
18798607 10.1021/jm800935u Cytochrome P450 2D6 1
18798607 10.1021/jm800935u Cytochrome P450 2C19 1
18798607 10.1021/jm800935u Cytochrome P450 2C9 1
19243945 10.1016/j.bmcl.2009.01.098 Muscarinic acetylcholine receptor M3 1
18798607 10.1021/jm800935u No relevant target 1
18798607 10.1021/jm800935u ADMET 1
18798607 10.1021/jm800935u Muscarinic acetylcholine receptor M2 1
18798607 10.1021/jm800935u Muscarinic acetylcholine receptor M1 1
19243945 10.1016/j.bmcl.2009.01.098 Mus musculus 1
19243945 10.1016/j.bmcl.2009.01.098 Muscarinic acetylcholine receptor M1 1
19243945 10.1016/j.bmcl.2009.01.098 Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine