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

CHEMBL149322

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
Oc1cccc(-c2nc3ccccc3s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149322
Phase Preclinical
Structure Type MOL
InChI Key JIWVTDBBMGSTFI-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
3.67
ALogP
3
HBA
1
HBD
33.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9NOS
MW 227.29
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -1.47

Activity Summary

EC50 4 meas. best 5.74
IC50 4 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-468
CHEMBL614335
 IC50 7.3 7.3 50.0 1
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 5.74 5.74 1827.0 1
Nucleic Acid
CHEMBL345
 EC50 5.52 5.52 2990.0 1
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 5.39 5.39 4104.0 1
Unchecked
CHEMBL612545
 EC50 4.65 4.65 22201.0 1
Beta-glucuronidase
CHEMBL4082
 IC50 4.44 4.44 36100.0 1
MCF7
CHEMBL387
 IC50 4.29 4.29 51800.0 1
HT-29
CHEMBL384
 IC50 4.1 4.1 78700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-468 IC50 = 50.0 nM 7.3 The compound was tested in vitro for its antitumor activity against human breast... 10743960
Luciferin 4-monooxygenase EC50 = 1827.0 nM 5.74 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Nucleic Acid EC50 = 2990.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
Nuclear factor NF-kappa-B complex EC50 = 4104.0 nM 5.39 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
Unchecked EC50 = 22201.0 nM 4.65 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Beta-glucuronidase IC50 = 36100.0 nM 4.44 Inhibition of bovine liver beta glucuronidase assessed as p-nitrophenol formatio... 21684753
MCF7 IC50 = 51800.0 nM 4.29 The compound was tested in vitro for its antitumor activity against human breast... 10743960
HT-29 IC50 = 78700.0 nM 4.1 The compound was tested in vitro for its antitumor activity against human colon ... 10743960

Literature References

PubMed DOI Target Context # Activities
21684753 10.1016/j.bmc.2011.05.052 Unchecked 2
10743960 10.1016/s0960-894x(00)00027-5 HCT-116 1
10743960 10.1016/s0960-894x(00)00027-5 HT-29 1
10743960 10.1016/s0960-894x(00)00027-5 MCF7 1
10743960 10.1016/s0960-894x(00)00027-5 MDA-MB-468 1
21684753 10.1016/j.bmc.2011.05.052 Beta-glucuronidase 1
21684753 10.1016/j.bmc.2011.05.052 3T3-L1 1
21684753 10.1016/j.bmc.2011.05.052 CC-1 1

Data from ChEMBL 36 via Core Engine