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Compound Detail

CHEMBL428064

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O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428064
Phase Preclinical
Structure Type MOL
InChI Key CYSOFAOLQAYKGU-UHFFFAOYSA-N
9
Targets
23
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
3.02
ALogP
3
HBA
1
HBD
59.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10N2O2S
MW 282.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.87

Activity Summary

IC50 16 meas. best 6.55
EC50 7 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.55 5.7464 280.0 11
Unchecked
CHEMBL612545
 EC50 6.16 5.85 690.0 3
Transcription factor p65
CHEMBL5533
 IC50 6.0 6.0 1000.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.89 5.89 1300.0 1
CHO
CHEMBL613853
 IC50 5.75 5.75 1769.0 1
NF-kappa-B inhibitor alpha
CHEMBL2898
 EC50 5.66 5.62 2200.0 2
Heat shock factor protein 1
CHEMBL5313
 EC50 5.56 5.56 2761.0 1
Ferroportin
CHEMBL3392948
 IC50 5.54 5.54 2900.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.54 5.54 2870.0 1
Nucleic Acid
CHEMBL345
 EC50 4.61 4.61 24600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 280.0 nM 6.55 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 540.0 nM 6.27 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked EC50 = 690.0 nM 6.16 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of NF-kappaB activation 19726185
Transcription factor p65 IC50 = 1000.0 nM 6.0 Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear tran... 18024113
Unchecked IC50 = 1169.0 nM 5.93 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked EC50 = 1200.0 nM 5.92 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Kappa-type opioid receptor IC50 = 1300.0 nM 5.89 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
CHO IC50 = 1769.0 nM 5.75 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
NF-kappa-B inhibitor alpha EC50 = 2200.0 nM 5.66 Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light em... 18024113
Unchecked IC50 = 2170.0 nM 5.66 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 2170.0 nM 5.66 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
NF-kappa-B inhibitor alpha EC50 = 2600.0 nM 5.58 Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio... 18024113
Heat shock factor protein 1 EC50 = 2761.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Unchecked IC50 = 2730.0 nM 5.56 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Trypanosoma brucei brucei IC50 = 2870.0 nM 5.54 DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro -
Ferroportin IC50 = 2900.0 nM 5.54 Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in ... -
Unchecked IC50 = 3010.0 nM 5.52 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 3320.0 nM 5.48 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked EC50 = 3420.0 nM 5.47 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -

Literature References

PubMed DOI Target Context # Activities
18024113 10.1016/j.bmcl.2007.10.100 NF-kappa-B inhibitor alpha 3
18024113 10.1016/j.bmcl.2007.10.100 Transcription factor p65 2
18024113 10.1016/j.bmcl.2007.10.100 Unchecked 2
18024113 10.1016/j.bmcl.2007.10.100 NON-PROTEIN TARGET 1
19726185 10.1016/j.bmcl.2009.08.021 Unchecked 1
- 10.6019/CHEMBL2094269 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2094269 MRC5 1

Data from ChEMBL 36 via Core Engine