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Compound Detail

CHEMBL1505604

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O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1505604
Phase Preclinical
Structure Type MOL
InChI Key DGGAJGHSEZTQRX-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
3.22
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H7F2N3OS
MW 291.28
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -2.90

Activity Summary

EC50 5 meas. best 5.79
IC50 3 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.47 6.47 340.0 1
Unchecked
CHEMBL612545
 EC50 5.79 5.3767 1632.0 3
Kappa-type opioid receptor
CHEMBL237
 IC50 5.08 5.08 8250.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.02 5.02 9455.0 1
BJ
CHEMBL614358
 EC50 4.95 4.53 11239.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 340.0 nM 6.47 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Unchecked EC50 = 1632.0 nM 5.79 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 6350.0 nM 5.2 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 7184.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -
Kappa-type opioid receptor IC50 = 8250.0 nM 5.08 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Type-1 angiotensin II receptor IC50 = 9455.0 nM 5.02 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
BJ EC50 = 11239.0 nM 4.95 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 78207.0 nM 4.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine