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Compound Detail

CHEMBL152350

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N#Cc1ccc(-c2ccc(OCCOc3ccc4ccccc4c3C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL152350
Phase Preclinical
Structure Type MOL
InChI Key MLGZABONXWOLBS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
4.96
ALogP
5
HBA
2
HBD
91.6
PSA (Ų)
0.25
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 C26H20N2O4
MW 424.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.47 6.47 340.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 28000.0 nM -
T1/2 2.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 340.0 nM 6.47 Bioavailability after peroral administration at 30 mg/kg against Stromelysin in ... 12477346

Literature References

PubMed DOI Target Context # Activities
12477346 10.1021/jm020160g ADMET 2
12477346 10.1021/jm020160g Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine