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Compound Detail

CHEMBL214796

NGD-8243
🧪 Phase II
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🧪 Phase II
FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214796
Name NGD-8243
Phase Phase II
Structure Type MOL
InChI Key VTANGSDRFFLTSQ-UHFFFAOYSA-N

Known Names

MK-2295 MK-2295-005 Ngd-8243
2
Targets
5
Activities
1
Assay Types
19
PK Parameters
20
Publications
3
Known Names
1
Indications
1
Mechanisms

Molecular Properties

434.3
MW (Da)
6.47
ALogP
4
HBA
1
HBD
50.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C21H12F6N4
MW 434.34
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.28

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Vanilloid receptor antagonist ANTAGONIST Transient receptor potential cation channel subfamily V member 1 ✓ ✓

Indications

Pain

Activity Summary

IC50 5 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 9.1 8.995 0.8 4
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 8.85 8.85 1.4 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1426.0 ng.hr.mL-1 Rattus norvegicus
AUC 121.0 ng.hr.mL-1 Rattus norvegicus
CL 23.0 mL.min-1.kg-1 Rattus norvegicus
CL 23.0 mL.min-1.kg-1 Rattus norvegicus
CL 23.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 29.93 nM Rattus norvegicus
Cmax 232.54 nM Rattus norvegicus
F 99.0 % Rattus norvegicus
F 8.0 % Rattus norvegicus
F 99.0 % Rattus norvegicus
F 8.0 % Rattus norvegicus
T1/2 8.1 hr Rattus norvegicus
T1/2 8.0 hr Rattus norvegicus
T1/2 8.0 hr Rattus norvegicus
Tmax 0.7 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus
Tmax 0.67 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus
Vd 13.0 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.8 nM 9.1 Antagonist activity at human TRPV1 receptor assessed as inhibition of capsaicin-... 18662872
Transient receptor potential cation channel subfamily V member 1 IC50 = 1.1 nM 8.96 Antagonist activity against capsaicin-activated human VR1 by FLIPR assay 16870426
Transient receptor potential cation channel subfamily V member 1 IC50 = 1.1 nM 8.96 Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assesse... 20307063
Transient receptor potential cation channel subfamily V member 1 IC50 = 1.1 nM 8.96 Inhibition of human TRPV1 20307063
Transient receptor potential cation channel subfamily V member 1 IC50 = 1.4 nM 8.85 Antagonist activity against low pH(5.0-5.5)-activated rat VR1 16870426

Literature References

PubMed DOI Target Context # Activities
18662872 10.1016/j.bmcl.2008.07.036 Rattus norvegicus 12
- 10.6019/CHEMBL5303304 U2OS 7
- 10.6019/CHEMBL5303304 Fibroblast 6
20307063 10.1021/jm100051g Rattus norvegicus 6
16870426 10.1016/j.bmcl.2006.07.010 Rattus norvegicus 5
- 10.6019/CHEMBL5303304 HEK-293T 3
20307063 10.1021/jm100051g No relevant target 3
16870426 10.1016/j.bmcl.2006.07.010 Transient receptor potential cation channel subfamily V member 1 3
20307063 10.1021/jm100051g LLC-PK1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
20307063 10.1021/jm100051g Transient receptor potential cation channel subfamily V member 1 2
18662872 10.1016/j.bmcl.2008.07.036 No relevant target 2
20307063 10.1021/jm100051g Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
20307063 10.1021/jm100051g Liver microsomes 1
18662872 10.1016/j.bmcl.2008.07.036 Voltage-gated inwardly rectifying potassium channel KCNH2 1
18662872 10.1016/j.bmcl.2008.07.036 Transient receptor potential cation channel subfamily V member 1 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1

Data from ChEMBL 36 via Core Engine