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Compound Detail

CHEMBL2152561

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O=C(O)c1cccc(-c2cccc(CCS)c2C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152561
Phase Preclinical
Structure Type MOL
InChI Key FIILSNMCZCETMG-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
3.22
ALogP
3
HBA
3
HBD
74.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14O4S
MW 302.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.09

Activity Summary

IC50 1 meas. best 8.7
Ki 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate carboxypeptidase 2
CHEMBL1892
 Ki 9.0 9.0 1.0 1
Glutamate carboxypeptidase 2
CHEMBL1892
 IC50 8.7 8.7 2.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 90600.0 ng.hr.mL-1 Rattus norvegicus
AUC 33800.0 ng.hr.mL-1 Rattus norvegicus
AUC 24935.6 ng.hr.mL-1 Macaca fascicularis
AUC 63622.1 ng.hr.mL-1 Macaca fascicularis
AUC 12177.0 ng.hr.mL-1 Rattus norvegicus
AUC 9149.0 ng.hr.mL-1 Rattus norvegicus
AUC 86973.0 ng.hr.mL-1 Rattus norvegicus
AUC 86652.0 ng.hr.mL-1 Rattus norvegicus
AUC 37057.0 ng.hr.mL-1 Rattus norvegicus
AUC 32213.0 ng.hr.mL-1 Rattus norvegicus
AUC 76570.0 ng.hr.mL-1 Rattus norvegicus
AUC 204159.0 ng.hr.mL-1 Rattus norvegicus
AUC 33762.0 ng.hr.mL-1 Rattus norvegicus
AUC 90622.0 ng.hr.mL-1 Rattus norvegicus
AUC 3209.0 ng.hr.mL-1 Rattus norvegicus
AUC 12989.0 ng.hr.mL-1 Rattus norvegicus
AUC 605.0 ng.hr.mL-1 Rattus norvegicus
AUC 1969.0 ng.hr.mL-1 Rattus norvegicus
AUC 76062.0 ng.hr.mL-1 Rattus norvegicus
AUC 202098.0 ng.hr.mL-1 Rattus norvegicus
AUC 33448.0 ng.hr.mL-1 Rattus norvegicus
AUC 90150.0 ng.hr.mL-1 Rattus norvegicus
AUC 2608.0 ng.hr.mL-1 Rattus norvegicus
AUC 12675.0 ng.hr.mL-1 Rattus norvegicus
AUC 268.0 ng.hr.mL-1 Rattus norvegicus
AUC 1800.0 ng.hr.mL-1 Rattus norvegicus
CL 0.3667 mL.min-1.kg-1 Macaca fascicularis
CL 2.0 mL.min-1.kg-1 Rattus norvegicus
CL 3.0 mL.min-1.kg-1 Rattus norvegicus
CL 4.5 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate carboxypeptidase 2 Ki = 1.0 nM 9.0 Inhibition of GCP-2 (unknown origin) 22949627
Glutamate carboxypeptidase 2 IC50 = 2.0 nM 8.7 Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate ... 22642259

Literature References

PubMed DOI Target Context # Activities
22949627 10.1124/dmd.112.046821 Rattus norvegicus 78
22642259 10.1021/jm300488m Unchecked 16
22949627 10.1124/dmd.112.046821 Cynomolgus monkey 14
22949627 10.1124/dmd.112.046821 Liver microsome 12
22642259 10.1021/jm300488m Rattus norvegicus 10
22642259 10.1021/jm300488m Salmonella typhimurium 8
22949627 10.1124/dmd.112.046821 ADMET 7
22949627 10.1124/dmd.112.046821 Liver 6
22949627 10.1124/dmd.112.046821 Plasma 5
22642259 10.1021/jm300488m Liver 2
22642259 10.1021/jm300488m Liver microsomes 2
22949627 10.1124/dmd.112.046821 Brain 2
22949627 10.1124/dmd.112.046821 Kidney 2
22642259 10.1021/jm300488m Glutaminase kidney isoform, mitochondrial 1
22642259 10.1021/jm300488m ADMET 1
22949627 10.1124/dmd.112.046821 Glutamate carboxypeptidase 2 1
22642259 10.1021/jm300488m Voltage-gated inwardly rectifying potassium channel KCNH2 1
22949627 10.1124/dmd.112.046821 Serum 1
22949627 10.1124/dmd.112.046821 Nucleic Acid 1
22642259 10.1021/jm300488m Glutamate carboxypeptidase 2 1

Data from ChEMBL 36 via Core Engine