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Compound Detail

CHEMBL252422

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Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252422
Phase Preclinical
Structure Type MOL
InChI Key BMSDLUUZGPIUGG-INIZCTEOSA-N
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
1.42
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.49
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 C17H20N2O6S
MW 380.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.88

Activity Summary

IC50 4 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.11 8.11 7.8 2
72 kDa type IV collagenase
CHEMBL333
 IC50 7.21 7.21 61.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 180.0 ng.hr.mL-1 Rattus norvegicus
CL 47.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 1300.0 nM Rattus norvegicus
T1/2 0.43 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens
T1/2 0.2333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 7.8 nM 8.11 Inhibition of MMP9 18083558
Matrix metalloproteinase-9 IC50 = 7.8 nM 8.11 Inhibition of catalytic domain MMP9 18086526
72 kDa type IV collagenase IC50 = 61.0 nM 7.21 Inhibition of MMP2 18083558
72 kDa type IV collagenase IC50 = 61.0 nM 7.21 Inhibition of full length MMP2 18086526

Literature References

PubMed DOI Target Context # Activities
18086526 10.1016/j.bmcl.2007.11.119 Rattus norvegicus 5
18086526 10.1016/j.bmcl.2007.11.119 Liver microsomes 2
18086526 10.1016/j.bmcl.2007.11.119 No relevant target 2
18083558 10.1016/j.bmcl.2007.11.129 Matrix metalloproteinase-9 1
18083558 10.1016/j.bmcl.2007.11.129 72 kDa type IV collagenase 1
18083558 10.1016/j.bmcl.2007.11.129 Unchecked 1
18083558 10.1016/j.bmcl.2007.11.129 Interstitial collagenase 1
18086526 10.1016/j.bmcl.2007.11.119 Interstitial collagenase 1
18086526 10.1016/j.bmcl.2007.11.119 72 kDa type IV collagenase 1
18086526 10.1016/j.bmcl.2007.11.119 Matrix metalloproteinase-9 1
18086526 10.1016/j.bmcl.2007.11.119 Unchecked 1

Data from ChEMBL 36 via Core Engine