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Compound Detail

CHEMBL1420175

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Fc1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1420175
Phase Preclinical
Structure Type MOL
InChI Key MVHXEQFYJFVGQN-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

392.3
MW (Da)
4.01
ALogP
7
HBA
0
HBD
69.4
PSA (Ų)
0.49
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 C16H8F4N6S
MW 392.34
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.46

Activity Summary

IC50 6 meas. best 5.53
EC50 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 5.53 5.405 2924.0 2
X-box-binding protein 1
CHEMBL1741176
 IC50 5.25 5.25 5620.0 1
Zinc finger protein GLI1
CHEMBL5007
 IC50 5.19 5.19 6430.0 1
Neurotensin receptor type 1
CHEMBL4123
 EC50 5.01 5.01 9770.0 1
COUP transcription factor 2
CHEMBL1961790
 IC50 4.89 4.89 12812.0 1
Tegument protein VP16
CHEMBL4218
 IC50 4.48 4.48 33414.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 2 IC50 = 2924.0 nM 5.53 PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... -
Sphingosine 1-phosphate receptor 2 IC50 = 5199.0 nM 5.28 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -
X-box-binding protein 1 IC50 = 5620.0 nM 5.25 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Zinc finger protein GLI1 IC50 = 6430.0 nM 5.19 PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SU... -
Neurotensin receptor type 1 EC50 = 9770.0 nM 5.01 PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag... -
COUP transcription factor 2 IC50 = 12812.0 nM 4.89 PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... -
Tegument protein VP16 IC50 = 33414.0 nM 4.48 PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescenc... -

Data from ChEMBL 36 via Core Engine