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Compound Detail

CHEMBL1585091

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COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1585091
Phase Preclinical
Structure Type MOL
InChI Key BCNKQXDDMIBITO-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
4.81
ALogP
6
HBA
1
HBD
77.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O4S
MW 436.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.84

Activity Summary

EC50 9 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 8
CHEMBL2718
 EC50 6.05 6.04 900.0 2
Metabotropic glutamate receptor 8
CHEMBL3228
 EC50 6.05 6.05 900.0 1
Metabotropic glutamate receptor 7
CHEMBL3777
 EC50 5.82 5.82 1500.0 1
Metabotropic glutamate receptor 7
CHEMBL3879
 EC50 5.82 5.82 1500.0 2
Metabotropic glutamate receptor 4
CHEMBL2736
 EC50 5.5 5.4867 3200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 8 EC50 = 900.0 nM 6.05 Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-e... 29057060
Metabotropic glutamate receptor 8 EC50 = 900.0 nM 6.05 Positive allosteric modulation of mGluR8 (unknown origin) 36528230
Metabotropic glutamate receptor 8 EC50 = 930.0 nM 6.03 Agonist activity at rat mGlu8 receptor expressed in HEK cell co-expressing Galph... 30881607
Metabotropic glutamate receptor 7 EC50 = 1500.0 nM 5.82 Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-e... 29057060
Metabotropic glutamate receptor 7 EC50 = 1500.0 nM 5.82 Agonist activity at rat mGlu7 receptor expressed in HEK cell co-expressing Galph... 30881607
Metabotropic glutamate receptor 7 EC50 = 1500.0 nM 5.82 Positive allosteric modulation of mGluR7 (unknown origin) 36528230
Metabotropic glutamate receptor 4 EC50 = 3200.0 nM 5.5 Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co... 29057060
Metabotropic glutamate receptor 4 EC50 = 3200.0 nM 5.5 Positive allosteric modulation of mGluR4 (unknown origin) 36528230
Metabotropic glutamate receptor 4 EC50 = 3430.0 nM 5.46 Agonist activity at human mGlu4 expressed in CHO cells co-expressing Gqi5 (unkno... 30881607

Literature References

PubMed DOI Target Context # Activities
29057060 10.1021/acsmedchemlett.7b00317 Metabotropic glutamate receptor 7 1
29057060 10.1021/acsmedchemlett.7b00317 Metabotropic glutamate receptor 8 1
29057060 10.1021/acsmedchemlett.7b00317 Metabotropic glutamate receptor 4 1
30881607 10.1039/C8MD00524A Metabotropic glutamate receptor 4 1
30881607 10.1039/C8MD00524A Metabotropic glutamate receptor 7 1
30881607 10.1039/C8MD00524A Metabotropic glutamate receptor 8 1
36528230 10.1016/j.bmcl.2022.129106 Metabotropic glutamate receptor 4 1
36528230 10.1016/j.bmcl.2022.129106 Metabotropic glutamate receptor 7 1
36528230 10.1016/j.bmcl.2022.129106 Metabotropic glutamate receptor 8 1

Data from ChEMBL 36 via Core Engine