Compound Detail

CHEMBL3771208

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3771208
Phase	Preclinical
Structure Type	MOL
InChI Key	XSVRBMOJKPAIJX-NKYRPOHVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

441.5

MW (Da)

0.99

ALogP

HBA

HBD

134.8

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H27N5O5
MW	441.49
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	0.67

Activity Summary

Ki 7 meas. best 6.93

EC50 3 meas. best 8.43

Kd 2 meas. best 6.4

IC50 1 meas. best 9.17

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL226	IC50	9.17	9.17	0.7	1
Adenosine receptor A1 CHEMBL226	EC50	8.43	7.115	3.7	2
Adenosine receptor A1 CHEMBL226	Ki	6.93	6.078	117.5	5
Adenosine receptor A1 CHEMBL318	Ki	6.41	6.41	389.1	1
Adenosine receptor A1 CHEMBL318	Kd	6.4	6.4	398.1	1
Adenosine receptor A1 CHEMBL226	Kd	6.3	6.3	501.2	1
Unchecked CHEMBL612545	Ki	5.4	5.4	3981.1	1
Adenosine receptor A2a CHEMBL251	EC50	4.95	4.95	11220.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	IC50	=	0.6761	nM	9.17	Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells asse...	26756468
Adenosine receptor A1	EC50	=	3.715	nM	8.43	Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess...	36270633
Adenosine receptor A1	Ki	=	117.49	nM	6.93	Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor T257...	36270633
Adenosine receptor A1	Ki	=	389.05	nM	6.41	Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres...	36270633
Adenosine receptor A1	Kd	=	398.11	nM	6.4	Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres...	36270633
Adenosine receptor A1	Kd	=	501.19	nM	6.3	Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr...	36270633
Adenosine receptor A1	Ki	=	575.44	nM	6.24	Inhibition of CA200645 binding to wild type NanoLuc-fused human adenosine A1 rec...	36270633
Adenosine receptor A1	Ki	=	660.69	nM	6.18	Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr...	36270633
Adenosine receptor A1	Ki	=	977.24	nM	6.01	Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor N70 ...	36270633
Adenosine receptor A1	EC50	=	1584.89	nM	5.8	Agonist activity at human Adenosine A1 receptor expressed in yeast cells coexpre...	26756468
Unchecked	Ki	=	3981.07	nM	5.4	Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor Y271...	36270633
Adenosine receptor A1	Ki	=	9332.54	nM	5.03	Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor I69 ...	36270633
Adenosine receptor A2a	EC50	=	11220.18	nM	4.95	Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells asses...	36270633

Literature References

PubMed	DOI	Target Context	# Activities
36270633	10.1021/acs.jmedchem.2c01414	Adenosine receptor A1	16
26756468	10.1021/acs.jmedchem.5b01402	Adenosine receptor A1	6
26756468	10.1021/acs.jmedchem.5b01402	Adenosine receptor A2a	3
26756468	10.1021/acs.jmedchem.5b01402	Adenosine receptor A2b	3
26756468	10.1021/acs.jmedchem.5b01402	Adenosine receptor A3	2
36270633	10.1021/acs.jmedchem.2c01414	Adenosine receptor A2a	2
26756468	10.1021/acs.jmedchem.5b01402	Unchecked	1
36270633	10.1021/acs.jmedchem.2c01414	Adenosine receptor A2b	1
36270633	10.1021/acs.jmedchem.2c01414	Adenosine receptor A3	1
36270633	10.1021/acs.jmedchem.2c01414	Unchecked	1

Data from ChEMBL 36 via Core Engine