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Compound Detail

CHEMBL491916

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CC(C)(C)C(NC(=O)Cc1ccc(Cl)cc1)N/C(=N/C#N)Nc1cccc2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491916
Phase Preclinical
Structure Type MOL
InChI Key DDFOXXYEMGDDKE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.0
MW (Da)
4.46
ALogP
4
HBA
3
HBD
102.2
PSA (Ų)
0.23
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClN6O
MW 448.96
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.28

Activity Summary

IC50 2 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 8.2 8.2 6.3 1
P2X purinoceptor 7
CHEMBL4805
 IC50 8.0 8.0 10.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 66.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 6.31 nM 8.2 Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assess... 19397270
P2X purinoceptor 7 IC50 = 10.0 nM 8.0 Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells asse... 19397270

Literature References

PubMed DOI Target Context # Activities
19397270 10.1021/jm8015848 Rattus norvegicus 3
19397270 10.1021/jm8015848 P2X purinoceptor 7 2

Data from ChEMBL 36 via Core Engine