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Compound Detail

CHEMBL1607568

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CCC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1607568
Phase Preclinical
Structure Type MOL
InChI Key QFLKFRPNISNYBS-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

390.2
MW (Da)
3.95
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H7F9N4OS
MW 390.23
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.68

Activity Summary

EC50 5 meas. best 5.85
IC50 3 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 5.9 5.61 1258.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.85 5.85 1415.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.85 5.85 1404.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 EC50 5.55 5.525 2790.0 2
Streptococcus
CHEMBL612313
 EC50 5.49 5.49 3266.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 2 IC50 = 1258.0 nM 5.9 PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... -
Streptococcus sp. 'group A' EC50 = 1404.0 nM 5.85 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 1415.0 nM 5.85 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
X-box-binding protein 1 IC50 = 2000.0 nM 5.7 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Unchecked EC50 = 2790.0 nM 5.55 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked EC50 = 3150.0 nM 5.5 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Streptococcus EC50 = 3266.0 nM 5.49 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Sphingosine 1-phosphate receptor 2 IC50 = 4770.0 nM 5.32 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -

Data from ChEMBL 36 via Core Engine