Compound Detail

CHEMBL278039

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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)[nH]c2n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL278039
Phase	Preclinical
Structure Type	MOL
InChI Key	PSKLSICGXZNEBV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

587.4

MW (Da)

4.00

ALogP

HBA

HBD

111.0

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H26IN5O4
MW	587.42
Aromatic Rings	4
Heavy Atoms	35
NP-Likeness	-1.55

Activity Summary

Ki 14 meas. best 8.67

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	8.67	8.67	2.1	3
Adenosine receptor A1 CHEMBL318	Ki	7.8	7.8	15.7	1
Adenosine receptor A2a CHEMBL302	Ki	6.82	6.82	152.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.53	6.53	293.0	3
Adenosine receptor A3 CHEMBL256	Ki	5.9	5.9	1258.9	3
Adenosine receptor A2a CHEMBL251	Ki	5.29	5.27	5140.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	2.13	nM	8.67	Antagonist activity against human A2B adenosine receptor expressed in HEK293 cel...	10737749
Adenosine receptor A2b	Ki	=	2.138	nM	8.67	Binding affinity to recombinant human adenosine A2B receptor	16392813
Adenosine receptor A2b	Ki	=	2.13	nM	8.67	Antagonist activity against human adenosine A2B receptor	20537438
Adenosine receptor A1	Ki	=	15.7	nM	7.8	Antagonist activity against adenosine A1 receptor in rat brain membrane in prese...	10737749
Adenosine receptor A2a	Ki	=	152.0	nM	6.82	Antagonist activity against adenosine A2A receptor in rat striatal membrane in p...	10737749
Adenosine receptor A1	Ki	=	293.0	nM	6.53	Antagonist activity against recombinant human adenosine A1 receptor expressed in...	10737749
Adenosine receptor A1	Ki	=	295.12	nM	6.53	Binding affinity to recombinant human adenosine A1 receptor	16392813
Adenosine receptor A1	Ki	=	293.0	nM	6.53	Antagonist activity against human adenosine A1 receptor	20537438
Adenosine receptor A3	Ki	=	1270.0	nM	5.9	Antagonist activity against human adenosine A3 receptor expressed in HEK cells i...	10737749
Adenosine receptor A3	Ki	=	1258.93	nM	5.9	Binding affinity to recombinant human adenosine A3 receptor	16392813
Adenosine receptor A3	Ki	=	1270.0	nM	5.9	Antagonist activity against human adenosine A3 receptor	20537438
Adenosine receptor A2a	Ki	=	5140.0	nM	5.29	Antagonist activity against recombinant human adenosine A2A receptor expressed i...	10737749
Adenosine receptor A2a	Ki	=	5140.0	nM	5.29	Antagonist activity against human adenosine A2A receptor	20537438
Adenosine receptor A2a	Ki	=	5888.44	nM	5.23	Binding affinity to recombinant human adenosine A2A receptor	16392813

Literature References

PubMed	DOI	Target Context	# Activities
10737749	10.1021/jm990421v	Adenosine receptor A1	2
10737749	10.1021/jm990421v	Adenosine receptor A2a	2
10737749	10.1021/jm990421v	Adenosine receptor A2b	1
10737749	10.1021/jm990421v	Adenosine receptor A3	1
10737749	10.1021/jm990421v	Adenosine receptors; A1 & A2b	1
10737749	10.1021/jm990421v	Adenosine A2 receptor	1
10737749	10.1021/jm990421v	Adenosine receptors; A2b & A3	1
16392813	10.1021/jm0506221	Adenosine receptor A2b	1
16392813	10.1021/jm0506221	Adenosine receptor A2a	1
16392813	10.1021/jm0506221	Adenosine A2 receptor	1
16392813	10.1021/jm0506221	Adenosine receptor A1	1
16392813	10.1021/jm0506221	Adenosine receptor A3	1
20537438	10.1016/j.ejmech.2010.04.039	Adenosine receptor A2b	1
20537438	10.1016/j.ejmech.2010.04.039	Adenosine receptor A2a	1
20537438	10.1016/j.ejmech.2010.04.039	Adenosine receptor A1	1
20537438	10.1016/j.ejmech.2010.04.039	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine