Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1371684

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(CSc2nc(O)c3c(n2)CCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1371684
Phase Preclinical
Structure Type MOL
InChI Key SEZPRMPVJMVCBV-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
3.27
ALogP
4
HBA
1
HBD
46.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2OS
MW 272.37
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.69

Activity Summary

IC50 8 meas. best 6.4
Ki 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 6.4 5.774 400.0 5
Collagenase 3
CHEMBL280
 Ki 6.1 6.09 800.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.43 5.43 3700.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.1 5.1 7900.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.06 5.06 8800.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1217 hr Homo sapiens
T1/2 - hr Mus musculus
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 400.0 nM 6.4 Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 col... 25330343
Collagenase 3 Ki = 800.0 nM 6.1 Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells u... 28653849
Collagenase 3 Ki = 824.0 nM 6.08 Noncompetitive inhibition of human full length recombinant MMP13 using triple-he... 22018790
Collagenase 3 IC50 = 2400.0 nM 5.62 Non-competitive inhibition of full-length recombinant human MMP-13 assessed as f... 25330343
Collagenase 3 IC50 = 2400.0 nM 5.62 Inhibition of full length recombinant human MMP13 expressed in mouse NSO cells u... 28653849
Collagenase 3 IC50 = 2400.0 nM 5.62 Inhibition of MMP-13 (unknown origin) 34315043
Collagenase 3 IC50 = 2437.0 nM 5.61 PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to ident... -
Cytochrome P450 1A2 IC50 = 3700.0 nM 5.43 Inhibition of CYP1A2 (unknown origin) using tacrin substrate 25330343
Cytochrome P450 2C19 IC50 = 7900.0 nM 5.1 Inhibition of CYP2C19 (unknown origin) using (S)-mephentoin substrate 25330343
Cytochrome P450 2C9 IC50 = 8800.0 nM 5.06 Inhibition of CYP2C9 (unknown origin) using diclofenac substrate 25330343

Literature References

PubMed DOI Target Context # Activities
25330343 10.1021/jm501284e Collagenase 3 6
22018790 10.1016/j.bmcl.2011.09.077 Interstitial collagenase 3
28653849 10.1021/acs.jmedchem.7b00514 Collagenase 3 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 Cytochrome P450 3A4 2
22018790 10.1016/j.bmcl.2011.09.077 Matrix metalloproteinase-14 2
22018790 10.1016/j.bmcl.2011.09.077 72 kDa type IV collagenase 2
25330343 10.1021/jm501284e Liver microsome 2
25330343 10.1021/jm501284e Urokinase-type plasminogen activator 1
25330343 10.1021/jm501284e Cathepsin K 1
25330343 10.1021/jm501284e Procathepsin L 1
34315043 10.1016/j.ejmech.2021.113714 Collagenase 3 1
25330343 10.1021/jm501284e Coagulation factor X 1
25330343 10.1021/jm501284e Furin 1
25330343 10.1021/jm501284e Prothrombin 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 Matrix metalloproteinase-20 1
22018790 10.1016/j.bmcl.2011.09.077 Macrophage metalloelastase 1
22018790 10.1016/j.bmcl.2011.09.077 Stromelysin-1 1

Data from ChEMBL 36 via Core Engine