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

CHEMBL3674081

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
CC1Cc2c(ncnc2-c2ccn[nH]2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674081
Phase Preclinical
Structure Type MOL
InChI Key RJHQOFYJQSLLNO-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.8
MW (Da)
4.13
ALogP
4
HBA
1
HBD
74.8
PSA (Ų)
0.67
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 C19H15ClF3N5O
MW 421.81
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.24

Activity Summary

IC50 8 meas. best 8.25
Ki 4 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 8.25 8.25 5.6 4
P2X purinoceptor 7
CHEMBL4805
 IC50 8.11 8.11 7.8 4
P2X purinoceptor 7
CHEMBL4805
 Ki 7.6 7.6 25.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 5.6 nM 8.25 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 5.6 nM 8.25 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 5.6 nM 8.25 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 5.6 nM 8.25 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 7.8 nM 8.11 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 7.8 nM 8.11 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 7.8 nM 8.11 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 7.8 nM 8.11 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 25.1 nM 7.6 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 25.1 nM 7.6 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 25.1 nM 7.6 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 25.1 nM 7.6 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -

Data from ChEMBL 36 via Core Engine