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Compound Detail

CHEMBL112297

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CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCC)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112297
Phase Preclinical
Structure Type MOL
InChI Key LACTUOLELFMBLS-LHEWISCISA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

701.0
MW (Da)
10.06
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.05
QED
2
Ro5 Violations
34
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H72N2O6
MW 701.05
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness -0.16

Activity Summary

Ki 5 meas. best 10.89
Kd 2 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 10.89 8.52 0.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Kd 10.52 10.52 0.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.64 6.7867 0.2 3
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 8.75 8.75 1.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 0.01288 nM 10.89 Ability to displace [3H]QNB from HM1 receptor binding to acetylcholine was evalu... 10612600
Muscarinic acetylcholine receptor M1 Kd = 0.03 nM 10.52 Binding of [3H]QNB to HM1 receptor was evaluated by saturation binding assay 10612600
Muscarinic acetylcholine receptor M2 Ki = 0.2291 nM 9.64 Ability to displace [3H]QNB from HM2 receptor binding to acetylcholine was evalu... 10612600
Muscarinic acetylcholine receptor M2 Kd = 1.78 nM 8.75 Binding of [3H]QNB to HM2 receptor was evaluated by saturation binding assay 10612600
Muscarinic acetylcholine receptor M1 Ki = 707.95 nM 6.15 Ability to displace [3H]QNB from HM1 receptor binding to acetylcholine was evalu... 10612600
Muscarinic acetylcholine receptor M2 Ki = 851.14 nM 6.07 Ability to displace [3H]QNB from HM2 receptor binding to acetylcholine was evalu... 10612600
Muscarinic acetylcholine receptor M2 Ki = 22387.21 nM 4.65 Ability to displace [3H]QNB from HM2 receptor binding to acetylcholine was evalu... 10612600

Literature References

PubMed DOI Target Context # Activities
10612600 10.1016/s0960-894x(99)00604-6 Muscarinic acetylcholine receptor M2 8
10612600 10.1016/s0960-894x(99)00604-6 Muscarinic acetylcholine receptor M1 6

Data from ChEMBL 36 via Core Engine