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Compound Detail

CHEMBL4177187

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CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4177187
Phase Preclinical
Structure Type MOL
InChI Key RZHGONNSASQOAY-UHFFFAOYSA-N
7
Targets
13
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
4.89
ALogP
5
HBA
1
HBD
73.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11Cl3F3N3O3
MW 456.64
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.78

Activity Summary

IC50 13 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.3 6.7067 50.0 3
Short transient receptor potential channel 3
CHEMBL2417348
 IC50 6.33 6.24 470.0 5
Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1
CHEMBL4296083
 IC50 6.3 6.3 500.0 1
ORAI1/STIM1
CHEMBL3832645
 IC50 6.27 6.27 540.0 1
Short transient receptor potential channel 3
CHEMBL4739706
 IC50 6.16 6.16 700.0 1
MDA-MB-231
CHEMBL400
 IC50 6.0 6.0 1000.0 1
Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1
CHEMBL4296084
 IC50 5.54 5.54 2900.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.25 hr Homo sapiens
T1/2 0.25 hr Mus musculus
T1/2 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 50.0 nM 7.3 Inhibition of ORAI (unknown origin) assessed as reduction in Ang2-induced NFAT t... 30943030
Unchecked IC50 = 300.0 nM 6.52 Induction of store-operated calcium entry in human Jurkat cells assessed as indu... 30347159
Short transient receptor potential channel 3 IC50 = 470.0 nM 6.33 Inhibition of human TRPC3 expressed in HEK293 cells assessed as inhibition of GS... 33859797
Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 IC50 = 500.0 nM 6.3 Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of stor... 30347159
Unchecked IC50 = 500.0 nM 6.3 Inhibition of SOCE channel in tBhQ-treated HEK cells assessed as reduction in ca... 33854704
Short transient receptor potential channel 3 IC50 = 530.0 nM 6.28 Inhibition of human TRPC3 expressed in HEK293 cells assessed as inhibition of GS... 33859797
Short transient receptor potential channel 3 IC50 = 540.0 nM 6.27 Inhibition of YFP-tagged TRPC3 (unknown origin) expressed in HEK293 cells assess... 30943030
ORAI1/STIM1 IC50 = 540.0 nM 6.27 Inhibition of ORAI/STIM1 in thapsigargin treated rat RBL2H3 cells assessed as re... 30943030
Short transient receptor potential channel 3 IC50 = 700.0 nM 6.16 Inhibition of TRPC3 (unknown origin) 30943030
Short transient receptor potential channel 3 IC50 = 700.0 nM 6.16 Inhibition of mouse TRPC3 expressed in HEK293 cells assessed as inhibition of Ca... 33859797
Short transient receptor potential channel 3 IC50 = 700.0 nM 6.16 Antagonist activity at TRPC3 (unknown origin) assessed as inhibition of channel ... 38185057
MDA-MB-231 IC50 = 1000.0 nM 6.0 Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... 33650861
Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1 IC50 = 2900.0 nM 5.54 Inhibition of STIM1/STIM2/Orai1 (unknown origin) expressed in mouse BV2 cells as... 30347159

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 HEK-293T 320
- 10.6019/CHEMBL5724801 U2OS 320
- 10.6019/CHEMBL5724801 Fibroblast 320
- 10.6019/CHEMBL5303304 U2OS 10
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5303304 Fibroblast 5
33859797 10.1021/acsmedchemlett.0c00571 ADMET 5
33859797 10.1021/acsmedchemlett.0c00571 Short transient receptor potential channel 3 5
30347159 10.1021/acs.jmedchem.8b01512 Unchecked 4
30347159 10.1021/acs.jmedchem.8b01512 Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 3
33854704 10.1021/acsmedchemlett.1c00034 Unchecked 3
30347159 10.1021/acs.jmedchem.8b01512 Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
30943030 10.1021/acs.jmedchem.8b01954 Short transient receptor potential channel 3 2
30347159 10.1021/acs.jmedchem.8b01512 Transient receptor potential cation channel subfamily M member 8 2
30347159 10.1021/acs.jmedchem.8b01512 Transient receptor potential cation channel subfamily V member 1 2
33854704 10.1021/acsmedchemlett.1c00034 ADMET 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
30943030 10.1021/acs.jmedchem.8b01954 ORAI1/STIM1 1
30943030 10.1021/acs.jmedchem.8b01954 Unchecked 1

Data from ChEMBL 36 via Core Engine