Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3979405

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(-c3cnccn3)n[nH]c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3979405
Phase Preclinical
Structure Type MOL
InChI Key KKHBCURVXZFVPV-UHFFFAOYSA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

407.8
MW (Da)
3.74
ALogP
4
HBA
1
HBD
74.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13ClF3N5O
MW 407.78
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.70

Activity Summary

IC50 10 meas. best 8.35
Ki 5 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.35 8.35 4.5 5
P2X purinoceptor 7
CHEMBL4805
 Ki 7.7 7.7 20.0 5
P2X purinoceptor 7
CHEMBL2496
 IC50 5.64 5.64 2290.9 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 4.5 nM 8.35 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 20.0 nM 7.7 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 20.0 nM 7.7 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 20.0 nM 7.7 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 20.0 nM 7.7 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 20.0 nM 7.7 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 2290.9 nM 5.64 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 2291.0 nM 5.64 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2291.0 nM 5.64 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2291.0 nM 5.64 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 2291.0 nM 5.64 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -

Data from ChEMBL 36 via Core Engine