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

CHEMBL3674042

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(Cl)c1Cl)N1CCc2c(ncnc2-c2ccn[nH]2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674042
Phase Preclinical
Structure Type MOL
InChI Key NTUQVIQEPHGASW-UHFFFAOYSA-N
2
Targets
21
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

374.2
MW (Da)
3.37
ALogP
4
HBA
1
HBD
74.8
PSA (Ų)
0.75
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 C17H13Cl2N5O
MW 374.23
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.82

Activity Summary

IC50 11 meas. best 7.68
Ki 10 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 7.84 7.84 14.5 5
P2X purinoceptor 7
CHEMBL4805
 Ki 7.81 7.81 15.4 5
P2X purinoceptor 7
CHEMBL4805
 IC50 7.68 7.4417 20.7 6
P2X purinoceptor 7
CHEMBL2496
 IC50 6.31 6.31 489.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 14.5 nM 7.84 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 14.5 nM 7.84 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 14.5 nM 7.84 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 14.5 nM 7.84 Displacement of [3H]A-804598 from rat recombinant ATP-gated P2X7 receptor expres... 27096039
P2X purinoceptor 7 Ki = 14.5 nM 7.84 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 15.4 nM 7.81 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 15.4 nM 7.81 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 15.4 nM 7.81 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 15.4 nM 7.81 Displacement of [3H]A-804598 from human recombinant ATP-gated P2X7 receptor expr... 27096039
P2X purinoceptor 7 Ki = 15.4 nM 7.81 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 20.7 nM 7.68 Antagonist activity against human recombinant ATP-gated P2X7 receptor expressed ... 27096039
P2X purinoceptor 7 IC50 = 20.7 nM 7.68 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 20.7 nM 7.68 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 20.7 nM 7.68 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 20.7 nM 7.68 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 489.0 nM 6.31 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 489.0 nM 6.31 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 489.0 nM 6.31 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 489.4 nM 6.31 Antagonist activity against rat recombinant ATP-gated P2X7 receptor expressed in... 27096039
P2X purinoceptor 7 IC50 = 489.4 nM 6.31 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -

Literature References

PubMed DOI Target Context # Activities
27096039 10.1021/acsmedchemlett.6b00083 P2X purinoceptor 7 6

Data from ChEMBL 36 via Core Engine