Compound Detail

CHEMBL16687

CGS-15943

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Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL16687
Name	CGS-15943
Phase	Preclinical
Structure Type	MOL
InChI Key	MSJODEOZODDVGW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

285.7

MW (Da)

2.77

ALogP

HBA

HBD

82.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C13H8ClN5O
MW	285.69
Aromatic Rings	4
Heavy Atoms	20
NP-Likeness	-2.01

Activity Summary

Ki 61 meas. best 9.85

IC50 23 meas. best 8.55

Kd 4 meas. best 8.49

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	9.85	9.2043	0.1	14
Adenosine receptor A2a CHEMBL302	Ki	9.4	8.348	0.4	5
Adenosine A2 receptor CHEMBL2094117	Ki	9.14	8.81	0.7	2
Adenosine A2 receptor CHEMBL2094117	IC50	8.55	8.55	2.8	1
Adenosine receptor A2a CHEMBL251	Kd	8.49	8.49	3.2	1
Adenosine receptor A2a CHEMBL302	IC50	8.48	8.48	3.3	1
Adenosine receptor A1 CHEMBL318	Ki	8.46	7.9378	3.5	9
Adenosine receptor A1 CHEMBL226	Ki	8.36	8.355	4.4	2
Adenosine receptor A1 CHEMBL318	IC50	8.22	7.95	6.0	2
Adenosine receptor A3 CHEMBL256	Ki	8.1	7.0867	7.9	18
Adenosine receptor A2b CHEMBL255	Ki	8.01	7.6317	9.8	6
Adenosine receptor A1 CHEMBL2304404	Ki	8.0	8.0	10.0	1
CHO CHEMBL613853	Kd	8.0	8.0	10.0	1
Adenosine receptor A2b CHEMBL255	Kd	8.0	8.0	10.0	1
Adenosine receptor A2a CHEMBL251	IC50	7.92	7.92	12.0	1
Adenosine receptor A2b CHEMBL255	IC50	7.22	6.57	60.7	2
Adenosine receptor A1 CHEMBL226	Kd	7.12	7.12	75.4	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.96	6.96	110.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.85	6.85	140.0	1
Casein kinase I isoform delta CHEMBL2828	IC50	6.62	6.62	240.0	1
Adenosine receptor A3 CHEMBL256	IC50	6.39	6.39	406.0	1
Casein kinase I isoform epsilon CHEMBL4937	IC50	6.31	6.31	490.0	1
Unchecked CHEMBL612545	IC50	6.3	6.3	500.0	1
Casein kinase I isoform alpha CHEMBL2793	IC50	6.09	6.09	820.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.01	6.01	970.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.89	5.89	1280.0	1
Schistosoma mansoni CHEMBL612893	IC50	5.77	5.465	1700.0	2
Plasmodium falciparum CHEMBL364	IC50	5.3	5.075	5011.9	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.07	5.07	8480.0	1
Adenosine receptor A3 CHEMBL3360	Ki	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	0.142	nM	9.85	Binding affinity for HA-tagged wild type human Adenosine A2A receptor (WT) using...	9258366
Adenosine receptor A2a	Ki	=	0.35	nM	9.46	Binding affinity against Q89D human adenosine A2A receptor expressed in CHO cell...	14584936
Adenosine receptor A2a	Ki	=	0.4	nM	9.4	Inhibition of rat recombinant adenosine receptor A2a	24164628
Adenosine receptor A2a	Ki	=	0.4	nM	9.4	Binding affinity to human adenosine A2A receptor	18637670
Adenosine receptor A2a	Ki	=	0.41	nM	9.39	Binding affinity against H278D human adenosine A2A receptor stably transfected i...	14584936
Adenosine receptor A2a	Ki	=	0.43	nM	9.37	Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C...	11123985
Adenosine receptor A2a	Ki	=	0.457	nM	9.34	Binding affinity for HA-tagged mutant human Adenosine A2A receptor (H250N) using...	9258366
Adenosine receptor A2a	Ki	=	0.52	nM	9.28	Binding affinity against H278E human adenosine A2A receptor expressed in CHO cel...	14584936
Adenosine receptor A2a	Ki	=	0.67	nM	9.17	Binding affinity against T88E human adenosine A2A receptor expressed in CHO cell...	14584936
Adenosine A2 receptor	Ki	=	0.73	nM	9.14	Binding affinity against adenosine A2 receptor in rat striatal membranes using N...	1501234
Adenosine receptor A2a	Ki	=	0.84	nM	9.08	Binding affinity against WT human adenosine A2A receptor expressed in CHO cells ...	14584936
Adenosine receptor A2a	Ki	=	0.842	nM	9.07	Binding affinity for HA-tagged mutant human Adenosine A2A receptor (V84L), using...	9258366
Adenosine receptor A2a	Ki	=	0.91	nM	9.04	Binding affinity against T88D human adenosine A2A receptor expressed in CHO cell...	14584936
Adenosine receptor A2a	Ki	=	0.95	nM	9.02	Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A recept...	9622554
Adenosine receptor A2a	Ki	=	1.0	nM	9.0	Binding affinity against S277E human adenosine A2A receptor expressed in CHO cel...	14584936
Adenosine receptor A2a	Ki	=	1.2	nM	8.92	Displacement of [3H]-CGS- from Adenosine A2a receptor of rat striatal homogenate	-
Adenosine receptor A2a	Ki	=	1.2	nM	8.92	Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal ...	8676354
Adenosine receptor A2a	Ki	=	1.7	nM	8.77	Binding affinity for human Adenosine A2A receptor from HEK293 cells	8863790
Adenosine receptor A2a	Ki	=	2.27	nM	8.64	Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expre...	20202853
Adenosine A2 receptor	IC50	=	2.8	nM	8.55	Evaluated for the binding affinity towards the Adenosine A2 receptor in corpora ...	2374150

Literature References

PubMed	DOI	Target Context	# Activities
36346705	10.1021/acs.jmedchem.2c01199	Unchecked	19
14584936	10.1021/jm0300431	Adenosine receptor A2a	7
1501234	10.1021/jm00094a022	Rattus norvegicus	6
19734910	10.1038/nchembio.215	Plasmodium falciparum	4
19569717	10.1021/jm900413e	Adenosine receptor A2b	4
36346705	10.1021/acs.jmedchem.2c01199	C2C12	4
-	10.6019/CHEMBL3885741	Adenosine receptor A2a	3
9258366	10.1021/jm970084v	Adenosine receptor A2a	3
36346705	10.1021/acs.jmedchem.2c01199	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	3
9767636	10.1021/jm980036q	Adenosine receptor A3	3
9667972	10.1021/jm980094b	Adenosine receptor A2b	3
-	10.6019/CHEMBL3885741	Adenosine receptor A1	3
36346705	10.1021/acs.jmedchem.2c01199	Casein kinase I isoform delta	3
11123985	10.1021/jm001047y	Adenosine receptor A3	3
36346705	10.1021/acs.jmedchem.2c01199	Casein kinase I isoform epsilon	3
11708915	10.1021/jm010232o	Adenosine receptor A3	2
1501234	10.1021/jm00094a022	Adenosine receptor A1	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
23200243	10.1016/j.bmcl.2012.10.112	Adenosine receptor A3	2
8863790	10.1021/jm960482i	Adenosine receptor A2a	2

Data from ChEMBL 36 via Core Engine