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Compound Detail

CHEMBL28324

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CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28324
Phase Preclinical
Structure Type MOL
InChI Key RJVLFQBBRSMWHX-DHUJRADRSA-N
12
Targets
43
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

721.9
MW (Da)
5.13
ALogP
9
HBA
0
HBD
130.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H35N5O6S2
MW 721.86
Aromatic Rings 6
Heavy Atoms 51
NP-Likeness -0.94

Activity Summary

IC50 38 meas. best 8.0
EC50 4 meas. best 7.47
Ki 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X7 purinoceptor
CHEMBL3600277
 IC50 8.0 8.0 10.0 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.9 6.8835 12.6 26
Homo sapiens
CHEMBL372
 IC50 7.7 7.7 20.0 1
P2X purinoceptor 7
CHEMBL4805
 EC50 7.47 7.47 34.0 1
Cell line
CHEMBL614840
 IC50 7.29 7.29 51.0 1
THP-1
CHEMBL614245
 IC50 7.09 6.91 81.0 2
Unchecked
CHEMBL612545
 IC50 7.07 6.685 86.0 2
P2X purinoceptor
CHEMBL3600276
 IC50 6.89 6.89 130.0 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
 IC50 6.42 6.42 380.0 1
Unchecked
CHEMBL612545
 EC50 6.4 5.675 400.0 2
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL2359
 IC50 6.35 6.35 450.0 1
Unchecked
CHEMBL612545
 Ki 6.05 6.05 900.0 1
Calcium/calmodulin-dependent protein kinase type II subunit beta
CHEMBL2610
 IC50 6.0 6.0 1000.0 1
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 IC50 5.99 5.99 1030.0 1
P2X purinoceptor 4
CHEMBL2104
 EC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X7 purinoceptor IC50 = 10.0 nM 8.0 Inhibition of dog P2X7 receptor 26099538
P2X purinoceptor 7 IC50 = 12.59 nM 7.9 Antagonist activity at P2X7 receptor in human lymphocytes assessed as inhibition... 19191585
P2X purinoceptor 7 IC50 = 12.59 nM 7.9 Antagonist activity at P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 ... 25597334
P2X purinoceptor 7 IC50 = 13.4 nM 7.87 Inhibitory concentration was evaluated against P2X purinoceptor 7 10762053
Homo sapiens IC50 = 20.0 nM 7.7 Inhibitory activity against ATP-stimulated secretion of IL- beta from monocyte-d... 12672232
P2X purinoceptor 7 EC50 = 34.0 nM 7.47 Antagonist activity against recombinant human P2X purinoceptor 7 (P2X7) 12213051
P2X purinoceptor 7 IC50 = 50.12 nM 7.3 Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... 19191585
P2X purinoceptor 7 IC50 = 51.0 nM 7.29 Antagonistic activity against P2X7 receptor 14592505
P2X purinoceptor 7 IC50 = 51.0 nM 7.29 Antagonist activity at human P2X7 receptor 25597334
Cell line IC50 = 51.0 nM 7.29 inhibitory concentration against ATP-dependant calcium influx across plasma memb... 15482953
P2X purinoceptor 7 IC50 = 51.1 nM 7.29 Antagonistic activity against P2X7 receptor measured as the ATP dependent calciu... 12672232
THP-1 IC50 = 81.0 nM 7.09 Inhibition of Bz-ATP-induced IL1-beta release in LPS/IFN-gamma-differentiated hu... 19110420
Unchecked IC50 = 86.0 nM 7.07 Inhibition of rhesus macaque P2X7 receptor 26099538
P2X purinoceptor 7 IC50 = 94.4 nM 7.03 Antagonist activity at P2X7 receptor (unknown origin) 24314880
P2X purinoceptor 7 IC50 = 100.0 nM 7.0 Inhibition of human P2X7 receptor 26099538
P2X purinoceptor 7 IC50 = 110.0 nM 6.96 Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... 19800793
P2X purinoceptor 7 IC50 = 120.0 nM 6.92 Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhib... 22400713
P2X purinoceptor IC50 = 130.0 nM 6.89 Inhibition of guinea pig P2X7 receptor 26099538
P2X purinoceptor 7 IC50 = 130.0 nM 6.89 Antagonist activity at P2X7 in LPS/IFN gamma differentiated human THP-1 cells as... 29649742
P2X purinoceptor 7 IC50 = 129.0 nM 6.89 Antagonist activity at P2X7 receptor expressed in LPS/IFNgamma-differentiated hu... 26547056

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 261
- 10.6019/CHEMBL4689842 HEK-293T 261
- 10.6019/CHEMBL4689842 U2OS 259
2155222 10.1016/s0021-9258(19)39565-1 Unchecked 13
10998351 10.1042/0264-6021:3510095 Unchecked 8
- 10.6019/CHEMBL5724696 U2OS 8
29649742 10.1016/j.ejmech.2018.03.023 P2X purinoceptor 7 7
23398362 10.1042/bj20121418 Insulin receptor 4
25597334 10.1021/jm500324g P2X purinoceptor 7 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
26547056 10.1016/j.ejmech.2015.10.036 P2X purinoceptor 7 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
10762053 10.1016/s0960-894x(00)00083-4 Unchecked 3
19191585 10.1021/jm801528x P2X purinoceptor 7 3

Data from ChEMBL 36 via Core Engine