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Compound Detail

CHEMBL3674063

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Cc1nc2c(c(-c3[nH]ncc3F)n1)CCN(C(=O)c1cccc(Cl)c1Cl)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674063
Phase Preclinical
Structure Type MOL
InChI Key KXNZELKUVAUIKB-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.2
MW (Da)
3.82
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 C18H14Cl2FN5O
MW 406.25
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.92

Activity Summary

Ki 8 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 7.5 7.5 31.6 4
P2X purinoceptor 7
CHEMBL4805
 Ki 7.1 7.1 79.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 79.4 nM 7.1 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 79.4 nM 7.1 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 79.4 nM 7.1 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 79.4 nM 7.1 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -

Data from ChEMBL 36 via Core Engine