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Compound Detail

CHEMBL4100008

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O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NCCO)cc3)cc2)nc2c1CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100008
Phase Preclinical
Structure Type MOL
InChI Key JRZSRMXZQHPNOV-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
2.49
ALogP
6
HBA
3
HBD
112.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O4S2
MW 457.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.54

Activity Summary

IC50 4 meas. best 7.92
Ki 1 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 Ki 8.04 8.04 9.2 1
Collagenase 3
CHEMBL280
 IC50 7.92 7.92 12.0 2
Interstitial collagenase
CHEMBL332
 IC50 5.4 5.4 4000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 Ki = 9.2 nM 8.04 Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells u... 28653849
Collagenase 3 IC50 = 12.0 nM 7.92 Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells u... 28653849
Collagenase 3 IC50 = 12.0 nM 7.92 Inhibition of recombinant human MMP13 using APMA and fTHP-15(FAM) as substrate p... 36202189
Interstitial collagenase IC50 = 4000.0 nM 5.4 Inhibition of recombinant human MMP1 expressed in mouse NSO cells using fTHP-15 ... 28653849
Interstitial collagenase IC50 = 4000.0 nM 5.4 Inhibition of MMP-1 (unknown origin) 36202189

Literature References

PubMed DOI Target Context # Activities
28653849 10.1021/acs.jmedchem.7b00514 Collagenase 3 3
28653849 10.1021/acs.jmedchem.7b00514 Unchecked 3
36202189 10.1016/j.bmcl.2022.129014 Interstitial collagenase 2
28653849 10.1021/acs.jmedchem.7b00514 Interstitial collagenase 1
28653849 10.1021/acs.jmedchem.7b00514 72 kDa type IV collagenase 1
28653849 10.1021/acs.jmedchem.7b00514 Neutrophil collagenase 1
28653849 10.1021/acs.jmedchem.7b00514 Matrix metalloproteinase-9 1
28653849 10.1021/acs.jmedchem.7b00514 Matrix metalloproteinase-14 1
28653849 10.1021/acs.jmedchem.7b00514 Matrix metalloproteinase (1 and 13) 1
28653849 10.1021/acs.jmedchem.7b00514 MMP-2/MMP-13 1
36202189 10.1016/j.bmcl.2022.129014 Collagenase 3 1
36202189 10.1016/j.bmcl.2022.129014 Collagen alpha-1(II) chain 1
36202189 10.1016/j.bmcl.2022.129014 72 kDa type IV collagenase 1
36202189 10.1016/j.bmcl.2022.129014 Neutrophil collagenase 1
36202189 10.1016/j.bmcl.2022.129014 Matrix metalloproteinase-9 1
36202189 10.1016/j.bmcl.2022.129014 Matrix metalloproteinase-14 1

Data from ChEMBL 36 via Core Engine