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Compound Detail

CHEMBL255536

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COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL255536
Phase Preclinical
Structure Type MOL
InChI Key UBYBLIILTZTSFV-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.58
ALogP
5
HBA
3
HBD
107.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N5O3
MW 437.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.96

Activity Summary

IC50 8 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 7.9 7.4875 12.6 4
P2X purinoceptor 7
CHEMBL4805
 IC50 7.2 6.58 63.1 4

Pharmacokinetic Data

Parameter Value Units Species
CL 26.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 150.0 mL.min-1.g-1 Homo sapiens
F 90.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 12.59 nM 7.9 Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assess... 19397270
P2X purinoceptor 7 IC50 = 12.59 nM 7.9 Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assess... 19397270
P2X purinoceptor 7 IC50 = 14.0 nM 7.85 Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of c... 18272365
P2X purinoceptor 7 IC50 = 63.1 nM 7.2 Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells asse... 19397270
P2X purinoceptor 7 IC50 = 120.0 nM 6.92 Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of... 18272365
P2X purinoceptor 7 IC50 = 125.89 nM 6.9 Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells asse... 19397270
P2X purinoceptor 7 IC50 = 501.19 nM 6.3 Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assess... 19397270
P2X purinoceptor 7 IC50 = 5011.87 nM 5.3 Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells asse... 19397270

Literature References

PubMed DOI Target Context # Activities
19397270 10.1021/jm8015848 P2X purinoceptor 7 6
19397270 10.1021/jm8015848 Rattus norvegicus 3
18272365 10.1016/j.bmcl.2008.01.094 P2X purinoceptor 7 2
- 10.6019/CHEMBL3301361 ADMET 2
19397270 10.1021/jm8015848 P2Y purinoceptor 2 1
19397270 10.1021/jm8015848 P2X purinoceptor 4 1
19397270 10.1021/jm8015848 P2X purinoceptor 3 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine