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Compound Detail

CHEMBL3674075

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Cc1nc2c(c(-c3ccn[nH]3)n1)CC(C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674075
Phase Preclinical
Structure Type MOL
InChI Key IKDSIXDWHJJKMA-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

435.8
MW (Da)
4.43
ALogP
4
HBA
1
HBD
74.8
PSA (Ų)
0.65
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 C20H17ClF3N5O
MW 435.84
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.35

Activity Summary

IC50 8 meas. best 7.91
Ki 4 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 7.91 7.91 12.4 4
P2X purinoceptor 7
CHEMBL4805
 IC50 7.84 7.84 14.3 4
P2X purinoceptor 7
CHEMBL4805
 Ki 7.43 7.43 37.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 12.4 nM 7.91 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 12.4 nM 7.91 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 12.4 nM 7.91 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 12.4 nM 7.91 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 14.3 nM 7.84 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 14.3 nM 7.84 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 14.3 nM 7.84 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 14.3 nM 7.84 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 37.2 nM 7.43 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 37.2 nM 7.43 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 37.2 nM 7.43 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 37.2 nM 7.43 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -

Literature References

PubMed DOI Target Context # Activities
29211470 10.1021/acs.jmedchem.7b01279 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine