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Compound Detail

CHEMBL1515648

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COC(=O)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1515648
Phase Preclinical
Structure Type MOL
InChI Key XDOXZFXJIASILF-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
2.34
ALogP
5
HBA
1
HBD
72.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O3S
MW 316.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.52

Activity Summary

IC50 3 meas. best 5.64
Ki 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 Ki 5.82 5.82 1526.0 1
Collagenase 3
CHEMBL280
 IC50 5.64 5.58 2300.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 - hr Homo sapiens
T1/2 0.03333 hr Mus musculus
T1/2 0.03 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 Ki = 1526.0 nM 5.82 Noncompetitive inhibition of human full length recombinant MMP13 using triple-he... 22018790
Collagenase 3 IC50 = 2300.0 nM 5.64 Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 col... 25330343
Collagenase 3 IC50 = 2819.0 nM 5.55 PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to ident... -
Collagenase 3 IC50 = 2800.0 nM 5.55 Non-competitive inhibition of full-length recombinant human MMP-13 assessed as f... 25330343

Literature References

PubMed DOI Target Context # Activities
25330343 10.1021/jm501284e Collagenase 3 6
25330343 10.1021/jm501284e Cytochrome P450 3A4 4
22018790 10.1016/j.bmcl.2011.09.077 Interstitial collagenase 3
22018790 10.1016/j.bmcl.2011.09.077 Collagenase 3 3
22018790 10.1016/j.bmcl.2011.09.077 Neutrophil collagenase 3
25330343 10.1021/jm501284e Liver microsome 2
22018790 10.1016/j.bmcl.2011.09.077 Matrix metalloproteinase-14 2
25330343 10.1021/jm501284e Cytochrome P450 2C9 2
25330343 10.1021/jm501284e Cytochrome P450 1A2 2
25330343 10.1021/jm501284e Cytochrome P450 2C8 2
22018790 10.1016/j.bmcl.2011.09.077 72 kDa type IV collagenase 2
25330343 10.1021/jm501284e Cytochrome P450 2B6 2
25330343 10.1021/jm501284e Cytochrome P450 2D6 2
25330343 10.1021/jm501284e Cytochrome P450 2C19 2
25330343 10.1021/jm501284e Stromelysin-1 1
25330343 10.1021/jm501284e Cathepsin D 1
25330343 10.1021/jm501284e Matrix metalloproteinase-9 1
25330343 10.1021/jm501284e 72 kDa type IV collagenase 1
22018790 10.1016/j.bmcl.2011.09.077 Disintegrin and metalloproteinase domain-containing protein 17 1
22018790 10.1016/j.bmcl.2011.09.077 Macrophage metalloelastase 1

Data from ChEMBL 36 via Core Engine