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

CHEMBL3337895

T-26f
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
COc1cccc(CNC(=O)c2nc3scc(CN(C)Cc4ccccc4)c3c(=O)[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337895
Name T-26f
Phase Preclinical
Structure Type MOL
InChI Key FITQSJBSXMDHOS-UHFFFAOYSA-N
5
Targets
15
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
3.56
ALogP
6
HBA
2
HBD
87.3
PSA (Ų)
0.43
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 C24H24N4O3S
MW 448.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.61

Activity Summary

Ki 12 meas. best 7.73
IC50 3 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL231
 Ki 7.73 7.7233 18.6 3
Collagenase 3
CHEMBL280
 IC50 7.41 7.41 39.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.58 6.58 263.0 3
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.1 6.0867 794.3 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.79 5.79 1604.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 411.0 ng.hr.mL-1 Rattus norvegicus
CL 12.97 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Ki = 18.62 nM 7.73 GPCRScan assay: inhibition of H1 -
Histamine H1 receptor Ki = 19.0 nM 7.72 GPCRScan assay: inhibition of H1 -
Histamine H1 receptor Ki = 19.0 nM 7.72 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000726a HRH1 -
Collagenase 3 IC50 = 39.0 nM 7.41 Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptid... 25192810
Collagenase 3 IC50 = 39.0 nM 7.41 MMP inhibition assay (MMP13) -
Collagenase 3 IC50 = 39.0 nM 7.41 Affinity Biochemical interaction (Enzyme inhibition assay) EUB0000726a MMP13 -
Sigma non-opioid intracellular receptor 1 Ki = 263.0 nM 6.58 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 263.03 nM 6.58 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 263.0 nM 6.58 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000726a SIGMAR1 -
Sodium-dependent serotonin transporter Ki = 794.33 nM 6.1 GPCRScan assay: inhibition of SERT -
Sodium-dependent serotonin transporter Ki = 831.0 nM 6.08 GPCRScan assay: inhibition of SERT -
Sodium-dependent serotonin transporter Ki = 831.0 nM 6.08 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000726a SLC6A4 -
5-hydroxytryptamine receptor 2B Ki = 1604.0 nM 5.79 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 1621.81 nM 5.79 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 1604.0 nM 5.79 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000726a HTR2B -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
25192810 10.1016/j.bmc.2014.07.025 Rattus norvegicus 3
- 10.6019/CHEMBL4507300 5-hydroxytryptamine receptor 2B 3
- 10.6019/CHEMBL4507300 Sigma non-opioid intracellular receptor 1 3
- 10.6019/CHEMBL4507300 Sodium-dependent serotonin transporter 3
- 10.6019/CHEMBL4507300 Histamine H1 receptor 3
- 10.6019/CHEMBL4507300 GABA-A receptor; anion channel 2
- 10.6019/CHEMBL4689842 HEK-293T 2
- 10.6019/CHEMBL4507300 5-hydroxytryptamine receptor 3A 1
- 10.6019/CHEMBL4507300 5-hydroxytryptamine receptor 5A 1
- 10.6019/CHEMBL4507300 5-hydroxytryptamine receptor 2C 1
- 10.6019/CHEMBL4507300 5-hydroxytryptamine receptor 2A 1
- 10.1021/acschembio.2c00877 Colon organoid 1
- 10.6019/CHEMBL4507300 5-hydroxytryptamine receptor 1B 1
- 10.6019/CHEMBL4507300 Collagenase 3 1

Data from ChEMBL 36 via Core Engine