Compound Detail

CHEMBL411066

KINETIN RIBOSIDE

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OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL411066
Name	KINETIN RIBOSIDE
Phase	Preclinical
Structure Type	MOL
InChI Key	CAGLGYNQQSIUGX-SDBHATRESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

347.3

MW (Da)

-0.36

ALogP

HBA

HBD

138.7

PSA (Å²)

0.49

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	C15H17N5O5
MW	347.33
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	0.24

Activity Summary

IC50 32 meas. best 6.96

Ki 4 meas. best 7.66

EC50 1 meas. best 5.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	7.66	7.66	22.0	1
Unchecked CHEMBL612545	IC50	6.96	6.96	110.0	1
Adenosine receptor A2a CHEMBL302	Ki	6.89	6.89	129.0	1
MIA PaCa-2 CHEMBL614725	IC50	6.8	5.9633	160.0	3
LOX IMVI CHEMBL614096	IC50	6.8	6.8	160.0	1
G-361 CHEMBL614036	IC50	6.8	6.8	160.0	1
A-375 CHEMBL613859	IC50	6.8	6.8	160.0	1
HCT-116 CHEMBL394	IC50	6.8	6.8	160.0	1
HT-29 CHEMBL384	IC50	6.8	6.8	160.0	1
HS27 CHEMBL614666	IC50	6.75	6.75	180.0	1
B16 CHEMBL381	IC50	6.7	6.7	200.0	1
Adenosine receptor A1 CHEMBL318	Ki	6.63	6.63	236.0	1
Adenosine receptor A3 CHEMBL3360	Ki	6.13	6.13	742.0	1
HL-60 CHEMBL383	IC50	6.1	6.055	800.0	2
Enterovirus A71 CHEMBL612436	EC50	5.85	5.85	1400.0	1
M4Beu cell line CHEMBL612270	IC50	5.82	5.82	1500.0	1
CCRF-CEM CHEMBL382	IC50	5.8	5.8	1600.0	1
MRC5 CHEMBL614181	IC50	5.77	5.3733	1700.0	3
MCF7 CHEMBL387	IC50	5.57	5.32	2700.0	4
OVCAR-3 CHEMBL614213	IC50	5.51	5.31	3100.0	2
HeLa CHEMBL399	IC50	5.37	5.37	4300.0	1
A549 CHEMBL392	IC50	4.98	4.98	10500.0	1
HCT-15 CHEMBL612263	IC50	4.91	4.91	12300.0	1
Caco-2 CHEMBL614058	IC50	4.63	4.3567	23500.0	3
Equilibrative nucleoside transporter 1 CHEMBL1997	IC50	4.44	4.44	36307.8	1
Platelet CHEMBL4296519	IC50	4.39	4.39	41160.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	22.0	nM	7.66	Inhibition of human adenosine A3 receptor	18588281
Unchecked	IC50	=	110.0	nM	6.96	Antiproliferative activity against human HEK cells assessed as cell growth inhib...	38280656
Adenosine receptor A2a	Ki	=	129.0	nM	6.89	Binding affinity to adenosine A2A receptor in rat striatal membranes by measurin...	7707320
A-375	IC50	=	160.0	nM	6.8	Antiproliferative activity against human A-375 cells assessed as cell growth inh...	38280656
G-361	IC50	=	160.0	nM	6.8	Antiproliferative activity against human G361 cells assessed as cell growth inhi...	38280656
LOX IMVI	IC50	=	160.0	nM	6.8	Antiproliferative activity against human LOX IMVI cells assessed as cell growth ...	38280656
HT-29	IC50	=	160.0	nM	6.8	Antiproliferative activity against human HT-29 cells assessed as cell growth inh...	38280656
HCT-116	IC50	=	160.0	nM	6.8	Antiproliferative activity against human HCT-116 cells assessed as cell growth i...	38280656
MIA PaCa-2	IC50	=	160.0	nM	6.8	Antiproliferative activity against human MIA PaCa-2 cells assessed as cell growt...	38280656
HS27	IC50	=	180.0	nM	6.75	Antiproliferative activity against human HS27 cells assessed as cell growth inhi...	38280656
B16	IC50	=	200.0	nM	6.7	Cytotoxicity against mouse B16 cells assessed as inhibition of cell growth incub...	38280656
Adenosine receptor A1	Ki	=	236.0	nM	6.63	Binding affinity to adenosine A1 receptor in rat brain membranes by measuring di...	7707320
Adenosine receptor A3	Ki	=	742.0	nM	6.13	Binding affinity determined by displacement of specific binding of [125I]N-(4-am...	7707320
HL-60	IC50	=	800.0	nM	6.1	Antiproliferative activity against human HL-60 cells assessed as cell growth inh...	38280656
HL-60	IC50	=	980.0	nM	6.01	Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc...	38280656
Enterovirus A71	EC50	=	1400.0	nM	5.85	Antiviral activity against Enterovirus 71 infected in human RD cells assessed as...	26854380
M4Beu cell line	IC50	=	1500.0	nM	5.82	Cytotoxicity against human M4Beu cell line assessed as inhibition of cell growth...	38280656
CCRF-CEM	IC50	=	1600.0	nM	5.8	Antiproliferative activity against human CEM cells assessed as cell growth inhib...	38280656
MRC5	IC50	=	1700.0	nM	5.77	Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in...	38280656
MRC5	IC50	=	2500.0	nM	5.6	Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in...	38280656

Literature References

PubMed	DOI	Target Context	# Activities
37248632	10.1021/acs.jmedchem.3c00555	HeLa	7
37248632	10.1021/acs.jmedchem.3c00555	Unchecked	7
38280656	10.1016/j.bmcl.2024.129628	MCF7	5
38280656	10.1016/j.bmcl.2024.129628	HeLa	5
38280656	10.1016/j.bmcl.2024.129628	MRC5	4
38280656	10.1016/j.bmcl.2024.129628	MIA PaCa-2	4
38280656	10.1016/j.bmcl.2024.129628	OVCAR-3	3
37248632	10.1021/acs.jmedchem.3c00555	Serine/threonine-protein kinase PINK1, mitochondrial	3
38280656	10.1016/j.bmcl.2024.129628	Caco-2	3
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
38280656	10.1016/j.bmcl.2024.129628	HL-60	2
28159412	10.1016/j.bmcl.2017.01.040	Unchecked	2
28159412	10.1016/j.bmcl.2017.01.040	Tick-borne encephalitis virus	2
38280656	10.1016/j.bmcl.2024.129628	Unchecked	2
18588281	10.1021/jm800205c	MCF7	1
38280656	10.1016/j.bmcl.2024.129628	DU-145	1
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B1	1
18588281	10.1021/jm800205c	Adenosine receptor A3	1
3012086	10.1021/jm00156a016	ADMET	1
3012086	10.1021/jm00156a016	Adenosine A2 receptor	1

Data from ChEMBL 36 via Core Engine