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Compound Detail

CHEMBL608112

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COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL608112
Phase Preclinical
Structure Type MOL
InChI Key BZBBTGCKPRSPGF-UHFFFAOYSA-N
2
Targets
9
Activities
3
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
2.76
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO4
MW 309.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.71

Activity Summary

EC50 7 meas. best 6.89
IC50 1 meas. best 4.92
Kd 1 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.89 6.25 128.8 7
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 4.92 4.92 12031.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Kd 4.26 4.26 54954.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.3 mL.min-1.kg-1 Rattus norvegicus
CL 6800.0 mL.min-1.g-1 Canis lupus familiaris
F 97.0 % Rattus norvegicus
F 76.0 % Canis lupus familiaris
T1/2 3.4 hr Rattus norvegicus
T1/2 0.9 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 EC50 = 128.82 nM 6.89 Allosteric modulation of human muscarinic M1 acetylcholine receptor expressed CH... 23718562
Muscarinic acetylcholine receptor M1 EC50 = 169.82 nM 6.77 Activation of human M1 mAChR expressed in FlpIn-CHO cells assessed as FBS-induce... 24856614
Muscarinic acetylcholine receptor M1 EC50 = 170.0 nM 6.77 Activation of human M1 mAChR expressed in FlpIn-CHO cells assessed as FBS-induce... 24856614
Muscarinic acetylcholine receptor M1 EC50 = 820.0 nM 6.09 Positive allosteric modulation activity at muscarinic M1 receptor 22148748
Muscarinic acetylcholine receptor M1 EC50 = 823.0 nM 6.08 Positive allosteric modulation of human muscarinic acetylcholine receptor M1 exp... 29544056
Muscarinic acetylcholine receptor M1 EC50 = 845.0 nM 6.07 Potentiation of muscarinic M1 receptor expressed in CHO cells assessed as effect... 20156687
Muscarinic acetylcholine receptor M1 EC50 = 8317.64 nM 5.08 Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed... 25478907
Aldo-keto reductase family 1 member B1 IC50 = 12031.0 nM 4.92 Inhibition of AKR1B1 in rat lenses 32192796
Muscarinic acetylcholine receptor M1 Kd = 54954.09 nM 4.26 Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expresse... 25478907

Literature References

PubMed DOI Target Context # Activities
24856614 10.1021/jm500556a Muscarinic acetylcholine receptor M1 7
25478907 10.1021/jm500860w Muscarinic acetylcholine receptor M1 5
26624844 10.1021/acs.jmedchem.5b01562 Muscarinic acetylcholine receptor M1 5
29544056 10.1021/acs.jmedchem.7b01812 Muscarinic acetylcholine receptor M1 4
20004574 10.1016/j.bmcl.2009.11.100 Rattus norvegicus 3
20004574 10.1016/j.bmcl.2009.11.100 Canis familiaris 3
20156687 10.1016/j.bmcl.2010.01.109 Muscarinic acetylcholine receptor M1 3
32192796 10.1016/j.bmcl.2020.127101 No relevant target 3
30106578 10.1021/acs.jmedchem.8b00875 Unchecked 3
20004574 10.1016/j.bmcl.2009.11.100 Serum 2
23718562 10.1021/jm400540b Muscarinic acetylcholine receptor M1 2
30106578 10.1021/acs.jmedchem.8b00875 ADMET 2
29533874 10.1016/j.ejmech.2018.02.083 Muscarinic acetylcholine receptor M1 2
20303264 10.1016/j.bmcl.2010.02.096 Rattus norvegicus 1
21682298 10.1021/jm200400m Mus musculus 1
21194936 10.1016/j.bmcl.2010.12.015 ADMET 1
21324684 10.1016/j.bmcl.2011.01.094 Muscarinic acetylcholine receptor M1 1
20346667 10.1016/j.bmcl.2010.02.095 Muscarinic acetylcholine receptor M1 1
20097564 10.1016/j.bmcl.2010.01.013 Mus musculus 1
20097564 10.1016/j.bmcl.2010.01.013 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine