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Compound Detail

CHEMBL88588

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COc1cc(C(=O)NCC2(N(C)C)CCCC2)cc(OC)c1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88588
Phase Preclinical
Structure Type MOL
InChI Key ZCYOBMASPXQBSZ-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.89
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N2O4
MW 412.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.81

Activity Summary

IC50 6 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium- and chloride-dependent glycine transporter 2
CHEMBL3060
 IC50 8.42 7.924 3.8 5
Sodium- and chloride-dependent glycine transporter 1
CHEMBL4556
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium- and chloride-dependent glycine transporter 2 IC50 = 3.8 nM 8.42 Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes asses... 30714733
Sodium- and chloride-dependent glycine transporter 2 IC50 = 16.0 nM 7.8 Inhibition of human Glycine Transporter type-2 11495577
Sodium- and chloride-dependent glycine transporter 2 IC50 = 16.0 nM 7.8 Inhibition of human GlyT-2 expressed in CHO cells assessed as reduction in [3H]-... 28876062
Sodium- and chloride-dependent glycine transporter 2 IC50 = 16.0 nM 7.8 Inhibition of human GlyT2 stably expressed in CHO cells assessed as reduction in... 31774679
Sodium- and chloride-dependent glycine transporter 2 IC50 = 16.0 nM 7.8 Inhibition of recombinant human GlyT2 30714733
Sodium- and chloride-dependent glycine transporter 1 IC50 = 22.0 nM 7.66 Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 m... 23837744

Literature References

PubMed DOI Target Context # Activities
28876062 10.1021/acs.jmedchem.7b00956 Mus musculus 8
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
30714733 10.1021/acs.jmedchem.8b01775 Sodium- and chloride-dependent glycine transporter 2 4
30714733 10.1021/acs.jmedchem.8b01775 ADMET 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
30714733 10.1021/acs.jmedchem.8b01775 Rattus norvegicus 1
30714733 10.1021/acs.jmedchem.8b01775 Sodium- and chloride-dependent glycine transporter 1 1
31774679 10.1021/acs.jmedchem.9b01237 Sodium- and chloride-dependent glycine transporter 2 1
11495577 10.1021/jm0011272 Sodium- and chloride-dependent glycine transporter 2 1
28876062 10.1021/acs.jmedchem.7b00956 Unchecked 1
28876062 10.1021/acs.jmedchem.7b00956 Sodium- and chloride-dependent glycine transporter 1 1
28876062 10.1021/acs.jmedchem.7b00956 Sodium- and chloride-dependent glycine transporter 2 1
28876062 10.1021/acs.jmedchem.7b00956 ADMET 1
23837744 10.1021/jm400383w Sodium- and chloride-dependent glycine transporter 1 1
20491477 10.1021/jm100210p Mus musculus 1
11495577 10.1021/jm0011272 Sodium- and chloride-dependent glycine transporter 1 1

Data from ChEMBL 36 via Core Engine