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Compound Detail

CHEMBL10454

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COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10454
Phase Preclinical
Structure Type MOL
InChI Key UXURFMZZZWZYFW-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
3.54
ALogP
4
HBA
2
HBD
92.7
PSA (Ų)
0.55
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 C24H21NO5S
MW 435.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.60

Activity Summary

IC50 11 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil collagenase
CHEMBL4588
 IC50 8.03 8.03 9.4 1
72 kDa type IV collagenase
CHEMBL333
 IC50 7.92 7.91 12.0 2
Collagenase 3
CHEMBL280
 IC50 7.68 7.68 20.9 3
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.26 6.26 553.0 1
Interstitial collagenase
CHEMBL332
 IC50 5.71 5.705 1960.0 2
Stromelysin-1
CHEMBL283
 IC50 5.64 5.64 2280.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 49.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil collagenase IC50 = 9.4 nM 8.03 Inhibitory activity against matrix metalloprotease-8 11472202
72 kDa type IV collagenase IC50 = 12.0 nM 7.92 Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluores... 11297453
72 kDa type IV collagenase IC50 = 12.5 nM 7.9 In vitro inhibitory activity against matrix metalloprotease-2 11472202
Collagenase 3 IC50 = 20.89 nM 7.68 Inhibitory activity against recombinant human matrix metalloprotease-13 12217355
Collagenase 3 IC50 = 21.0 nM 7.68 Inhibitory activity against human matrix metalloprotease-13 in quenched fluoresc... 11297453
Collagenase 3 IC50 = 21.0 nM 7.68 In vitro inhibitory activity against matrix metalloprotease-13 11472202
Matrix metalloproteinase-9 IC50 = 553.0 nM 6.26 In vitro inhibition of human matrix metalloprotease-9 11472202
Interstitial collagenase IC50 = 1960.0 nM 5.71 In vitro inhibitory activity against matrix metalloprotease-1 11472202
Interstitial collagenase IC50 = 2000.0 nM 5.7 Inhibitory activity against human matrix metalloprotease-1 in quenched fluoresce... 11297453
Stromelysin-1 IC50 = 2280.0 nM 5.64 Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4) 11297453
Stromelysin-1 IC50 = 2280.0 nM 5.64 In vitro inhibitory activity against matrix metalloprotease-3 11472202

Literature References

PubMed DOI Target Context # Activities
12217355 10.1016/s0960-894x(02)00559-0 Collagenase 3 1
11297453 10.1021/jm000477l Interstitial collagenase 1
11297453 10.1021/jm000477l 72 kDa type IV collagenase 1
11297453 10.1021/jm000477l Stromelysin-1 1
11297453 10.1021/jm000477l Collagenase 3 1
11297453 10.1021/jm000477l ADMET 1
11297453 10.1021/jm000477l Rattus norvegicus 1
11297453 10.1021/jm000477l No relevant target 1
11472202 10.1021/jm015531s Interstitial collagenase 1
11472202 10.1021/jm015531s 72 kDa type IV collagenase 1
11472202 10.1021/jm015531s Stromelysin-1 1
11472202 10.1021/jm015531s Matrilysin 1
11472202 10.1021/jm015531s Neutrophil collagenase 1
11472202 10.1021/jm015531s Matrix metalloproteinase-9 1
11472202 10.1021/jm015531s Collagenase 3 1

Data from ChEMBL 36 via Core Engine