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Compound Detail

CHEMBL3403742

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COc1ccc(OC)c(-c2ccc(NC(=O)c3ccncc3F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403742
Phase Preclinical
Structure Type MOL
InChI Key GFEIWXNLDKUWIK-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
4.16
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.75
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 C20H17FN2O3
MW 352.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.20

Activity Summary

IC50 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.0 6.698 10.0 5
ORAI1/STIM1
CHEMBL3832644
 IC50 6.64 6.64 228.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 969.0 ng.hr.mL-1 Rattus norvegicus
AUC 1999.0 ng.hr.mL-1 Rattus norvegicus
CL 34.4 mL.min-1.kg-1 Rattus norvegicus
Cmax 729.35 nM Rattus norvegicus
F 20.6 % Rattus norvegicus
T1/2 5.2 hr Rattus norvegicus
T1/2 2.5 hr Rattus norvegicus
Tmax 3.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 Inhibition of Orai channel in phytohemagglutinin-stimulated human Jurkat E6-1 ce... 25690784
Unchecked IC50 = 82.0 nM 7.09 Inhibition of Orai-mediated calcium entry in human Jurkat E6-1 cells after 1 hr ... 25690784
Unchecked IC50 = 200.0 nM 6.7 Inhibition of SOCE channel in tBhQ-treated HEK cells assessed as reduction in ca... 33854704
ORAI1/STIM1 IC50 = 228.0 nM 6.64 Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as... 33253576
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of CARC in thapsigargin-stimulated human Jurkat T cells assessed as b... 29776832
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of CRAC (unknown origin) 33253576

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 U2OS 10
36179401 10.1016/j.ejmech.2022.114773 ADMET 9
33253576 10.1021/acs.jmedchem.0c01305 ORAI1/STIM1 5
- 10.6019/CHEMBL5303304 Fibroblast 5
33253576 10.1021/acs.jmedchem.0c01305 HEK293 3
33253576 10.1021/acs.jmedchem.0c01305 ADMET 3
33854704 10.1021/acsmedchemlett.1c00034 Unchecked 3
25690784 10.1016/j.bmcl.2015.01.063 Unchecked 2
36179401 10.1016/j.ejmech.2022.114773 Unchecked 2
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 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
36179401 10.1016/j.ejmech.2022.114773 Caco-2 1
- 10.6019/CHEMBL5303304 HEK-293T 1
33854704 10.1021/acsmedchemlett.1c00034 ADMET 1
33253576 10.1021/acs.jmedchem.0c01305 No relevant target 1
33253576 10.1021/acs.jmedchem.0c01305 Unchecked 1
29776832 10.1016/j.bmc.2018.05.012 Unchecked 1

Data from ChEMBL 36 via Core Engine