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Compound Detail

CHEMBL2338352

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O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2338352
Phase Preclinical
Structure Type MOL
InChI Key XREFXUCWSYMIOG-UHFFFAOYSA-N
4
Targets
13
Activities
2
Assay Types
17
PK Parameters
20
Publications
0
Known Names

Molecular Properties

488.7
MW (Da)
4.33
ALogP
6
HBA
1
HBD
57.7
PSA (Ų)
0.53
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 C28H32N4O2S
MW 488.66
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.53

Activity Summary

IC50 9 meas. best 9.19
Ki 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL5183
 IC50 9.19 8.345 0.7 2
P2X purinoceptor 7
CHEMBL2496
 Ki 8.7 7.855 2.0 2
P2X purinoceptor 7
CHEMBL2496
 IC50 8.33 7.765 4.7 2
P2X purinoceptor 7
CHEMBL4805
 IC50 8.3 7.572 5.0 5
P2X purinoceptor 7
CHEMBL4805
 Ki 7.9 7.9 12.6 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.5 5.5 3162.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 310.13 ng.hr.mL-1 Mus musculus
AUC 154.67 ng.hr.mL-1 Mus musculus
CL 283.33 mL.min-1.kg-1 Homo sapiens
CL 433.33 mL.min-1.kg-1 Rattus norvegicus
CL 40.89 mL.min-1.kg-1 Homo sapiens
CL 88.2 mL.min-1.kg-1 Mus musculus
CL 538.0 mL.min-1.kg-1 Mus musculus
CL 1077.17 mL.min-1.kg-1 Mus musculus
Cmax 1056.77 nM Mus musculus
Cmax 552.94 nM Mus musculus
F 49.87 % Mus musculus
T1/2 0.7087 hr Homo sapiens
T1/2 1.031 hr Mus musculus
T1/2 0.77 hr Mus musculus
T1/2 0.8 hr Mus musculus
Tmax 0.08 hr Mus musculus
Tmax 0.08 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 0.65 nM 9.19 Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as... 33822617
P2X purinoceptor 7 Ki = 1.995 nM 8.7 Antagonist activity at rat P2X7 receptor by radioligand binding assay 24900687
P2X purinoceptor 7 IC50 = 4.7 nM 8.33 Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as i... 33822617
P2X purinoceptor 7 IC50 = 5.012 nM 8.3 Antagonist activity at human recombinant P2X7 receptor expressed in human 1321N1... 24900687
P2X purinoceptor 7 Ki = 12.59 nM 7.9 Displacement of [3H]-A804598 from human recombinant P2X7 receptor expressed in h... 24900687
P2X purinoceptor 7 IC50 = 15.85 nM 7.8 Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reducti... 34571173
P2X purinoceptor 7 IC50 = 25.12 nM 7.6 Antagonist activity at P2X7 receptor in human PBMC assessed as inhibition of BzA... 24900687
P2X purinoceptor 7 IC50 = 31.62 nM 7.5 Antagonist activity at mouse P2X7 receptor assessed as inhibition of ATP-induced... 24900687
P2X purinoceptor 7 IC50 = 35.0 nM 7.46 Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... 33822617
P2X purinoceptor 7 IC50 = 63.1 nM 7.2 Antagonist activity at rat P2X7 receptor assessed as inhibition of ATP-induced C... 24900687
P2X purinoceptor 7 Ki = 98.0 nM 7.01 Displacement of [3H]-A-804598 from rat P2X7 receptor expressed in HEK293 cell me... 33822617
P2X purinoceptor 7 IC50 = 199.53 nM 6.7 Antagonist activity at P2X7 receptor in human whole blood assessed as inhibition... 24900687
Sodium-dependent serotonin transporter Ki = 3162.28 nM 5.5 Displacement of [3H]-Citalopram from SERT in rat brain after 60 mins by scintill... 24900687

Literature References

PubMed DOI Target Context # Activities
37582195 10.1021/acs.jmedchem.3c00837 ADMET 15
- 10.6019/CHEMBL5303304 U2OS 8
37582195 10.1021/acs.jmedchem.3c00837 P2X purinoceptor 7 7
24900687 10.1021/ml400040v P2X purinoceptor 7 7
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
33822617 10.1021/acs.jmedchem.0c02249 ADMET 4
33822617 10.1021/acs.jmedchem.0c02249 P2X purinoceptor 7 4
24900687 10.1021/ml400040v Rattus norvegicus 3
- 10.6019/CHEMBL5303304 Fibroblast 3
24900687 10.1021/ml400040v Sodium-dependent serotonin transporter 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
33560845 10.1021/acs.jmedchem.0c02145 P2X purinoceptor 7 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
24900687 10.1021/ml400040v Liver microsomes 2
37582195 10.1021/acs.jmedchem.3c00837 Mus musculus 2
24900687 10.1021/ml400040v Plasma 2
- 10.6019/CHEMBL5303304 HEK-293T 2
24900687 10.1021/ml400040v No relevant target 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
33560845 10.1021/acs.jmedchem.0c02145 Unchecked 1

Data from ChEMBL 36 via Core Engine