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Compound Detail

CHEMBL434536

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N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OC(c1ccccc1)c1ccccc1)[C@]2(F)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434536
Phase Preclinical
Structure Type MOL
InChI Key JDGNIRIWWBLMNA-NROPHMHMSA-N
2
Targets
3
Activities
2
Assay Types
15
PK Parameters
3
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
2.39
ALogP
4
HBA
3
HBD
109.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20FNO5
MW 385.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.58

Activity Summary

Ki 2 meas. best 8.59
IC50 1 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL2851
 Ki 8.59 8.59 2.6 1
Metabotropic glutamate receptor 3
CHEMBL3067
 Ki 8.41 8.41 3.9 1
Metabotropic glutamate receptor 2
CHEMBL2851
 IC50 7.61 7.61 24.4 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 809.57 nM Rattus norvegicus
Cmax 159.06 nM Rattus norvegicus
Cmax 5.293 nM Rattus norvegicus
Cmax 64.87 nM Rattus norvegicus
Cmax 220.82 nM Rattus norvegicus
T1/2 2.2 hr Rattus norvegicus
T1/2 3.63 hr Rattus norvegicus
T1/2 2.8 hr Rattus norvegicus
T1/2 9.0 hr Rattus norvegicus
T1/2 1.62 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus
Tmax 0.7 hr Rattus norvegicus
Tmax 1.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 Ki = 2.58 nM 8.59 Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in C... 15317467
Metabotropic glutamate receptor 3 Ki = 3.93 nM 8.41 Binding affinity towards metabotropic glutamate receptor 3 of rat expressed in C... 15317467
Metabotropic glutamate receptor 2 IC50 = 24.4 nM 7.61 Concentration required to inhibit metabotropic glutamate receptor 2 activity of ... 15317467

Literature References

PubMed DOI Target Context # Activities
15317467 10.1021/jm0400294 ADMET 23
15317467 10.1021/jm0400294 Metabotropic glutamate receptor 2 3
15317467 10.1021/jm0400294 Metabotropic glutamate receptor 3 1

Data from ChEMBL 36 via Core Engine