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Compound Detail

CHEMBL101896

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O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101896
Phase Preclinical
Structure Type MOL
InChI Key XZIQSOZOLJJMFN-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

418.3
MW (Da)
4.70
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.63
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 C17H9F7N4O
MW 418.27
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.80

Activity Summary

IC50 7 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.38 7.115 42.0 2
Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1
CHEMBL4296083
 IC50 6.52 6.52 300.0 1
ORAI1/STIM1
CHEMBL3832645
 IC50 6.31 6.31 490.0 1
Unchecked
CHEMBL612545
 IC50 6.31 6.31 490.0 1
Homo sapiens
CHEMBL372
 IC50 6.3 6.3 496.0 1
Short transient receptor potential channel 3
CHEMBL2417348
 IC50 4.73 4.73 18460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 42.0 nM 7.38 Inhibition of concanavalin A (con A)-induced proliferation of human peripheral b... 10956206
Human immunodeficiency virus 1 IC50 = 141.0 nM 6.85 Inhibition of concanavalin A (con A)-induced proliferation of rat peripheral blo... 10956206
Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 IC50 = 300.0 nM 6.52 Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of stor... 30347159
ORAI1/STIM1 IC50 = 490.0 nM 6.31 Inhibition of ORAI/STIM1 in thapsigargin treated rat RBL2H3 cells assessed as re... 30943030
Unchecked IC50 = 490.0 nM 6.31 Inhibition of SOCE in rat RBL-2H3 cells preincubated for 5 mins with thapsigargi... 34843241
Homo sapiens IC50 = 496.0 nM 6.3 Inhibition of interleukin-2 (IL-2) synthesis in human whole blood stimulated by ... 10956206
Short transient receptor potential channel 3 IC50 = 18460.0 nM 4.73 Inhibition of YFP-tagged TRPC3 (unknown origin) expressed in HEK293 cells assess... 30943030

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 U2OS 9
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5303304 Fibroblast 8
10956206 10.1021/jm990615a Homo sapiens 2
30347159 10.1021/acs.jmedchem.8b01512 Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 2
10956206 10.1021/jm990615a Human immunodeficiency virus 1 2
30347159 10.1021/acs.jmedchem.8b01512 Transient receptor potential cation channel subfamily V member 1 2
30347159 10.1021/acs.jmedchem.8b01512 Transient receptor potential cation channel subfamily M member 8 2
33253576 10.1021/acs.jmedchem.0c01305 HEK293 2
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
- 10.6019/CHEMBL5665443 Endonuclease III-like protein 1 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 2 1
- 10.6019/CHEMBL5665443 Endonuclease 8-like 1 1
- 10.6019/CHEMBL5665443 Adenine DNA glycosylase 1
- 10.6019/CHEMBL5665443 DNA-3-methyladenine glycosylase 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
34843241 10.1021/acs.jmedchem.1c01403 Unchecked 1
30943030 10.1021/acs.jmedchem.8b01954 Unchecked 1
30943030 10.1021/acs.jmedchem.8b01954 ORAI1/STIM1 1
30943030 10.1021/acs.jmedchem.8b01954 Short transient receptor potential channel 3 1

Data from ChEMBL 36 via Core Engine