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Compound Detail

CHEMBL3952549

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O=C(Cc1cccc(C(F)(F)F)c1Cl)NC1COc2ncccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3952549
Phase Preclinical
Structure Type MOL
InChI Key NOLLGHUYWWIUQZ-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.7
MW (Da)
3.55
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClF3N2O2
MW 356.73
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.05

Activity Summary

IC50 7 meas. best 8.33
Ki 2 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.33 8.18 4.7 4
P2X purinoceptor 7
CHEMBL4805
 Ki 8.25 8.25 5.6 1
THP-1
CHEMBL614245
 IC50 7.57 7.57 27.0 1
P2X purinoceptor 7
CHEMBL5183
 Ki 7.0 7.0 100.0 1
P2X purinoceptor 7
CHEMBL2496
 IC50 6.58 6.58 260.0 1
P2X purinoceptor 7
CHEMBL5183
 IC50 6.5 6.5 320.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 26.67 mL.min-1.kg-1 Homo sapiens
CL 85.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 4.7 nM 8.33 In Vitro Assay: Cell line generation was performed in general according to estab... -
P2X purinoceptor 7 IC50 = 5.5 nM 8.26 Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... 33822617
P2X purinoceptor 7 Ki = 5.6 nM 8.25 Displacement of [3H]-A-804598 from human P2X7 receptor expressed in HEK293 cell ... 33822617
P2X purinoceptor 7 IC50 = 7.4 nM 8.13 In Vitro Assay: Cell line generation was performed in general according to estab... -
P2X purinoceptor 7 IC50 = 9.9 nM 8.0 In Vitro Assay: Cell line generation was performed in general according to estab... -
THP-1 IC50 = 27.0 nM 7.57 Antiinflammatory activity against human THP-1 cells assessed as reduction in LPS... 33822617
P2X purinoceptor 7 Ki = 100.0 nM 7.0 Displacement of [3H]-A-804598 from mouse P2X7 receptor expressed in HEK293 cell ... 33822617
P2X purinoceptor 7 IC50 = 260.0 nM 6.58 Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as i... 33822617
P2X purinoceptor 7 IC50 = 320.0 nM 6.5 Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as... 33822617

Literature References

PubMed DOI Target Context # Activities
33822617 10.1021/acs.jmedchem.0c02249 P2X purinoceptor 7 5
33822617 10.1021/acs.jmedchem.0c02249 ADMET 4
33822617 10.1021/acs.jmedchem.0c02249 THP-1 1

Data from ChEMBL 36 via Core Engine