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Compound Detail

CHEMBL3337894

T-26c
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COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337894
Name T-26c
Phase Preclinical
Structure Type MOL
InChI Key CDQRIIUMNLMHRH-UHFFFAOYSA-N
8
Targets
27
Activities
2
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
3.34
ALogP
7
HBA
3
HBD
130.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C24H21N3O6S
MW 479.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.19

Activity Summary

IC50 19 meas. best 9.72
Ki 8 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 9.72 9.64 0.2 2
72 kDa type IV collagenase
CHEMBL333
 IC50 7.75 7.75 18.0 3
Histamine H1 receptor
CHEMBL231
 Ki 7.01 7.0067 98.0 3
Stromelysin-2
CHEMBL4270
 IC50 6.8 6.648 160.0 5
Stromelysin-1
CHEMBL283
 IC50 6.22 6.22 600.0 3
Neutrophil collagenase
CHEMBL4588
 IC50 6.11 6.11 780.0 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.4 5.36 3981.1 3
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.0 5.0 10000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 366.0 ng.hr.mL-1 Rattus norvegicus
AUC 6478.0 ng.hr.mL-1 Cavia porcellus
CL 11.55 mL.min-1.kg-1 Rattus norvegicus
CL 7.183 mL.min-1.kg-1 Cavia porcellus
Cmax 1899.86 nM Cavia porcellus
F 28.0 % Cavia porcellus
Tmax 0.83 hr Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 0.19 nM 9.72 Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain express... 28953404
Collagenase 3 IC50 = 0.2754 nM 9.56 Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain express... 28953404
72 kDa type IV collagenase IC50 = 18.0 nM 7.75 Inhibition of human recombinant MMP2 using fluorescence peptide Cy3-PLGLK(Cy5Q)A... 25192810
72 kDa type IV collagenase IC50 = 18.0 nM 7.75 MMP inhibition assay (MMP2) -
72 kDa type IV collagenase IC50 = 18.0 nM 7.75 Selectivity interaction (MMPs panel (enzymatic assay)) EUB0000729a MMP2 -
Histamine H1 receptor Ki = 98.0 nM 7.01 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000729a HRH1 -
Histamine H1 receptor Ki = 98.0 nM 7.01 GPCRScan assay: inhibition of H1 -
Histamine H1 receptor Ki = 100.0 nM 7.0 GPCRScan assay: inhibition of H1 -
Stromelysin-2 IC50 = 160.0 nM 6.8 Inhibition of human recombinant MMP10 using fluorescence peptide Cy3-PLGLK(Cy5Q)... 25192810
Stromelysin-2 IC50 = 160.0 nM 6.8 MMP inhibition assay (MMP10) -
Stromelysin-2 IC50 = 160.0 nM 6.8 Selectivity interaction (MMPs panel (enzymatic assay)) EUB0000729a MMP10 -
Stromelysin-2 IC50 = 358.0 nM 6.45 Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as s... 28953404
Stromelysin-2 IC50 = 407.38 nM 6.39 Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as s... 28953404
Stromelysin-1 IC50 = 600.0 nM 6.22 Selectivity interaction (MMPs panel (enzymatic assay)) EUB0000729a MMP3 -
Stromelysin-1 IC50 = 600.0 nM 6.22 MMP inhibition assay (MMP3) -
Stromelysin-1 IC50 = 600.0 nM 6.22 Inhibition of human recombinant MMP3 using fluorescence peptide Cy3-PLGLK(Cy5Q)A... 25192810
Neutrophil collagenase IC50 = 780.0 nM 6.11 MMP inhibition assay (MMP8) -
Neutrophil collagenase IC50 = 780.0 nM 6.11 Selectivity interaction (MMPs panel (enzymatic assay)) EUB0000729a MMP8 -
Neutrophil collagenase IC50 = 780.0 nM 6.11 Inhibition of human recombinant MMP8 using fluorescence peptide Cy3-PLGLK(Cy5Q)A... 25192810
Sigma intracellular receptor 2 Ki = 3981.07 nM 5.4 GPCRScan assay: inhibition of Sigma 2 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507300 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507300 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507300 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL4507300 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507300 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 Fibroblast 8
25192810 10.1016/j.bmc.2014.07.025 Cavia porcellus 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4689842 HEK-293T 5
- 10.6019/CHEMBL4507300 Proto-oncogene tyrosine-protein kinase receptor Ret 4
25192810 10.1016/j.bmc.2014.07.025 Collagenase 3 4
- 10.6019/CHEMBL4507300 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507300 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507300 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507300 Histamine H1 receptor 3
25192810 10.1016/j.bmc.2014.07.025 Rattus norvegicus 3

Data from ChEMBL 36 via Core Engine