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Compound Detail

CHEMBL103418

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COc1ccc(-c2ccc(CN3[C@@H](C(=O)NO)CCCS3(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103418
Phase Preclinical
Structure Type MOL
InChI Key QVCXUWWKONKLBL-GOSISDBHSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
2.16
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.60
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 C19H22N2O5S
MW 390.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.77

Activity Summary

Ki 11 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 Ki 9.4 9.4 0.4 3
Matrix metalloproteinase-9
CHEMBL321
 Ki 9.05 9.05 0.9 3
Collagenase 3
CHEMBL280
 Ki 8.92 8.92 1.2 3
Interstitial collagenase
CHEMBL332
 Ki 6.03 6.03 938.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase Ki = 0.4 nM 9.4 Inhibition of recombinant human Matrix metalloprotease-2 15163180
72 kDa type IV collagenase Ki = 0.4 nM 9.4 Inhibition of MMP2 18083558
72 kDa type IV collagenase Ki = 0.4 nM 9.4 Inhibition of MMP-2 (unknown origin) 38911171
Matrix metalloproteinase-9 Ki = 0.9 nM 9.05 Inhibition of recombinant human Matrix metalloprotease-9 15163180
Matrix metalloproteinase-9 Ki = 0.9 nM 9.05 Inhibition of MMP9 18083558
Matrix metalloproteinase-9 Ki = 0.9 nM 9.05 Inhibition of MMP-9 (unknown origin) 38911171
Collagenase 3 Ki = 1.2 nM 8.92 Inhibition of recombinant human Matrix metalloprotease-13 15163180
Collagenase 3 Ki = 1.2 nM 8.92 Inhibition of MMP13 18083558
Collagenase 3 Ki = 1.2 nM 8.92 Inhibition of MMP-13 (unknown origin) 38911171
Interstitial collagenase Ki = 938.0 nM 6.03 Inhibition of recombinant human Matrix metalloprotease-1 15163180
Interstitial collagenase Ki = 938.0 nM 6.03 Inhibition of MMP-1 (unknown origin) 38911171

Literature References

PubMed DOI Target Context # Activities
15163180 10.1021/jm049833g Interstitial collagenase 1
15163180 10.1021/jm049833g 72 kDa type IV collagenase 1
15163180 10.1021/jm049833g Matrix metalloproteinase-9 1
15163180 10.1021/jm049833g Collagenase 3 1
18083558 10.1016/j.bmcl.2007.11.129 Collagenase 3 1
18083558 10.1016/j.bmcl.2007.11.129 72 kDa type IV collagenase 1
18083558 10.1016/j.bmcl.2007.11.129 Matrix metalloproteinase-9 1
38911171 10.1039/d3md00653k Interstitial collagenase 1
38911171 10.1039/d3md00653k 72 kDa type IV collagenase 1
38911171 10.1039/d3md00653k Matrix metalloproteinase-9 1
38911171 10.1039/d3md00653k Collagenase 3 1

Data from ChEMBL 36 via Core Engine