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Compound Detail

CHEMBL261932

TANOMASTAT
🧪 Phase II
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🧪 Phase II
O=C(C[C@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261932
Name TANOMASTAT
Phase Phase II
Structure Type MOL
InChI Key JXAGDPXECXQWBC-LJQANCHMSA-N

Known Names

BAY 12-9566 BAY 12-9566 N BAY-12-9566 BAY-129566 Tanomastat
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
16
Publications
5
Known Names

Molecular Properties

410.9
MW (Da)
6.07
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -stat
USAN Year 1999

Extended Properties

Molecular Formula C23H19ClO3S
MW 410.92
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.50

Activity Summary

Ki 9 meas. best 7.96
IC50 5 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 7.96 7.96 11.0 2
72 kDa type IV collagenase
CHEMBL333
 Ki 7.96 7.96 11.0 2
Stromelysin-1
CHEMBL283
 IC50 6.87 6.87 134.0 1
Stromelysin-1
CHEMBL283
 Ki 6.87 6.855 134.0 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.52 6.52 301.0 2
Matrix metalloproteinase-9
CHEMBL321
 Ki 6.52 6.52 301.0 2
Collagenase 3
CHEMBL280
 Ki 5.83 5.83 1470.0 2
Interstitial collagenase
CHEMBL332
 Ki 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 11.0 nM 7.96 In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using flu... 11754593
72 kDa type IV collagenase IC50 = 11.0 nM 7.96 Inhibition of MMP-2 (unknown origin) 32224379
72 kDa type IV collagenase Ki = 11.0 nM 7.96 Inhibition of matrix metalloprotease-2 (MMP-2). 10669559
72 kDa type IV collagenase Ki = 11.0 nM 7.96 Inhibition of MMP-2 (unknown origin) assessed as inhibition constant 34157437
Stromelysin-1 IC50 = 134.0 nM 6.87 Inhibition of Matrix metalloprotease-3 (MMP-3) in fluorimetric assay 11754593
Stromelysin-1 Ki = 134.0 nM 6.87 Inhibition of MMP-3 (unknown origin) assessed as inhibition constant 34157437
Stromelysin-1 Ki = 143.0 nM 6.84 Inhibition of matrix metalloprotease-3 (MMP-3). 10669559
Matrix metalloproteinase-9 IC50 = 301.0 nM 6.52 In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using flu... 11754593
Matrix metalloproteinase-9 IC50 = 301.0 nM 6.52 Inhibition of MMP-9 (unknown origin) 32224379
Matrix metalloproteinase-9 Ki = 301.0 nM 6.52 Inhibition of matrix metalloprotease-9 (MMP-9). 10669559
Matrix metalloproteinase-9 Ki = 301.0 nM 6.52 Inhibition of MMP-9 (unknown origin) assessed as inhibition constant 34157437
Collagenase 3 Ki = 1470.0 nM 5.83 Inhibition of matrix metalloprotease-13 (MMP-13). 10669559
Collagenase 3 Ki = 1470.0 nM 5.83 Inhibition of MMP-13 (unknown origin) assessed as inhibition constant 34157437
Interstitial collagenase Ki = 5000.0 nM 5.3 Inhibition of matrix metalloprotease-1 (MMP-1). 10669559

Literature References

PubMed DOI Target Context # Activities
10669559 10.1021/jm990412m Interstitial collagenase 1
10669559 10.1021/jm990412m 72 kDa type IV collagenase 1
10669559 10.1021/jm990412m Stromelysin-1 1
10669559 10.1021/jm990412m Matrix metalloproteinase-9 1
10669559 10.1021/jm990412m Collagenase 3 1
11754593 10.1021/jm0103920 Interstitial collagenase 1
11754593 10.1021/jm0103920 72 kDa type IV collagenase 1
11754593 10.1021/jm0103920 Stromelysin-1 1
11754593 10.1021/jm0103920 Matrix metalloproteinase-9 1
34157437 10.1016/j.ejmech.2021.113623 Interstitial collagenase 1
34157437 10.1016/j.ejmech.2021.113623 72 kDa type IV collagenase 1
34157437 10.1016/j.ejmech.2021.113623 Matrix metalloproteinase-9 1
34157437 10.1016/j.ejmech.2021.113623 Collagenase 3 1
34157437 10.1016/j.ejmech.2021.113623 Stromelysin-1 1
32224379 10.1016/j.ejmech.2020.112260 Matrix metalloproteinase-9 1
32224379 10.1016/j.ejmech.2020.112260 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine