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Compound Detail

CHEMBL377219

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Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377219
Phase Preclinical
Structure Type MOL
InChI Key MMPAULQSJLVKHP-UHFFFAOYSA-N
6
Targets
20
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

306.2
MW (Da)
3.09
ALogP
5
HBA
0
HBD
56.5
PSA (Ų)
0.75
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 C13H9Cl2N5
MW 306.16
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -2.28

Activity Summary

IC50 17 meas. best 7.29
Ki 3 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 7.29 7.23 51.0 2
P2X purinoceptor 7
CHEMBL4805
 Ki 7.17 7.17 68.0 1
P2X purinoceptor 7
CHEMBL4805
 IC50 6.91 6.6729 123.0 7
P2X purinoceptor 7
CHEMBL2496
 Ki 6.7 6.7 200.0 1
THP-1
CHEMBL614245
 IC50 6.7 6.55 199.5 2
P2X purinoceptor 7
CHEMBL2496
 IC50 6.51 6.412 309.0 5
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.3 6.3 505.5 1
P2X purinoceptor 7
CHEMBL5183
 IC50 5.54 5.54 2900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.67 mL.min-1.kg-1 Homo sapiens
CL 766.67 mL.min-1.kg-1 Rattus norvegicus
F 19.0 % Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily A member 1 IC50 = 51.0 nM 7.29 Affinity On-target Cellular interaction (Electrophysiological assay (inhibition ... -
Transient receptor potential cation channel subfamily A member 1 IC50 = 67.0 nM 7.17 Affinity Biochemical interaction (FLIPR-based Ca2+ assay (activated by 30 µM AIT... -
P2X purinoceptor 7 Ki = 68.0 nM 7.17 Displacement of [3H]-A-804598 from human P2X7 receptor expressed in HEK293 cell ... 33822617
P2X purinoceptor 7 IC50 = 123.03 nM 6.91 Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of... 18272366
P2X purinoceptor 7 IC50 = 123.03 nM 6.91 Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells... 21536435
P2X purinoceptor 7 IC50 = 125.89 nM 6.9 Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells asses... 16759108
P2X purinoceptor 7 IC50 = 125.89 nM 6.9 Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition ... 19191585
P2X purinoceptor 7 IC50 = 130.0 nM 6.89 Antagonist activity at P2X7R (unknown origin) 38142509
THP-1 IC50 = 199.53 nM 6.7 Ability to block pore formation in human THP1 cells assessed as inhibition of YO... 16759108
P2X purinoceptor 7 Ki = 200.0 nM 6.7 Displacement of [3H]-A-804598 from rat P2X7 receptor expressed in HEK293 cell me... 33822617
P2X purinoceptor 7 IC50 = 300.0 nM 6.52 Antagonist activity at human P2X7 receptor in expressed in HEK293 cells assessed... 29649742
P2X purinoceptor 7 IC50 = 309.03 nM 6.51 Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells a... 21536435
P2X purinoceptor 7 IC50 = 309.03 nM 6.51 Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of B... 18272366
P2X purinoceptor 7 IC50 = 316.23 nM 6.5 Activity at rat P2X7 receptor expressed in HEK cells assessed as effect on BzATP... 19191585
P2X purinoceptor 7 IC50 = 316.23 nM 6.5 Antagonist activity at rat P2X7 receptor expressed in human 1321N1 cells assesse... 16759108
THP-1 IC50 = 398.11 nM 6.4 Inhibition of ILbeta production in human THP1 cells 16759108
Sigma non-opioid intracellular receptor 1 Ki = 505.48 nM 6.3 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000308b SIGMAR1 -
P2X purinoceptor 7 IC50 = 910.0 nM 6.04 Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as i... 33822617
P2X purinoceptor 7 IC50 = 2100.0 nM 5.68 Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... 33822617
P2X purinoceptor 7 IC50 = 2900.0 nM 5.54 Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as... 33822617

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
16759108 10.1021/jm051202e Rattus norvegicus 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
33822617 10.1021/acs.jmedchem.0c02249 P2X purinoceptor 7 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL5608109 Hepatocyte spheroids 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
16759108 10.1021/jm051202e THP-1 2
24900736 10.1021/ml400079h P2X purinoceptor 7 2
21536435 10.1016/j.bmcl.2011.04.024 P2X purinoceptor 7 2
19191585 10.1021/jm801528x Rattus norvegicus 2
19191585 10.1021/jm801528x P2X purinoceptor 7 2
18272366 10.1016/j.bmcl.2008.01.095 P2X purinoceptor 7 2
16759108 10.1021/jm051202e P2X purinoceptor 7 2

Data from ChEMBL 36 via Core Engine