Compound Detail

CHEMBL14830

ADENOSINE DIPHOSPHATE

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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL14830
Name	ADENOSINE DIPHOSPHATE
Phase	Preclinical
Structure Type	MOL
InChI Key	XTWYTFMLZFPYCI-KQYNXXCUSA-N

Known Names

Adenosine diphosphate Adp

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

427.2

MW (Da)

-1.75

ALogP

HBA

HBD

232.6

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Flags

Natural Product

USAN Stem

-nosine

Extended Properties

Molecular Formula	C10H15N5O10P2
MW	427.20
Aromatic Rings	2
Heavy Atoms	27
NP-Likeness	1.39

Activity Summary

EC50 19 meas. best 7.85

IC50 18 meas. best 8.42

Kd 17 meas. best 6.96

Ki 5 meas. best 9.04

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5'-nucleotidase CHEMBL1075214	Ki	9.04	9.04	0.9	1
5'-nucleotidase CHEMBL5957	IC50	8.42	8.42	3.8	1
P2Y purinoceptor 1 CHEMBL4315	EC50	7.85	7.6967	14.0	3
P2Y purinoceptor 12 CHEMBL2188	EC50	7.16	7.16	69.0	1
5'-nucleotidase CHEMBL5957	Ki	7.05	7.05	88.4	1
P2Y purinoceptor 1 CHEMBL5720	EC50	7.0	6.05	100.0	2
Heat shock cognate 71 kDa protein CHEMBL1275213	Kd	6.96	6.96	110.0	1
Unchecked CHEMBL612545	Ki	6.96	6.96	110.0	1
Heat shock cognate 71 kDa protein CHEMBL1275223	Kd	6.58	6.5233	260.0	3
Heat shock cognate 71 kDa protein CHEMBL1275223	IC50	6.55	6.55	280.0	1
Kinesin-like protein KIFC1 CHEMBL3351200	Kd	6.4	6.4	400.0	1
Unchecked CHEMBL612545	Kd	6.3	5.4543	500.0	7
Unchecked CHEMBL612545	IC50	6.3	5.5933	500.0	3
P2Y purinoceptor 11 CHEMBL4867	EC50	5.77	5.77	1700.0	2
Endoplasmic reticulum chaperone BiP CHEMBL1781865	Kd	5.66	5.54	2170.0	2
Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776	Kd	5.39	4.795	4100.0	2
Sensor protein kinase WalK CHEMBL4295968	IC50	5.14	5.14	7189.0	1
P2X purinoceptor 1 CHEMBL2094	EC50	5.0	5.0	10000.0	1
P2X purinoceptor 6 CHEMBL2122	EC50	4.96	4.96	11000.0	1
Endoplasmin CHEMBL4748	IC50	4.94	4.94	11447.0	1
P2X purinoceptor 5 CHEMBL2495	EC50	4.75	4.75	18000.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.72	4.72	19000.0	1
PC-12 CHEMBL612556	IC50	4.68	4.68	21000.0	2
Endoplasmin CHEMBL4748	EC50	4.68	4.68	21000.0	1
P2X purinoceptor 4 CHEMBL2818	EC50	4.55	4.55	28000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.52	4.52	30000.0	1
No relevant target CHEMBL2362975	IC50	4.52	4.52	30000.0	1
Heat shock protein HSP 90-beta CHEMBL4303	IC50	4.38	4.38	42159.0	1
Heat shock protein 75 kDa, mitochondrial CHEMBL1075132	IC50	4.25	4.25	55594.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	4.23	4.23	59308.0	1
P2Y purinoceptor 6 CHEMBL4714	EC50	4.19	4.19	65000.0	1
Heat shock protein HSP90 CHEMBL2095165	EC50	4.06	4.06	87000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	4.0	hr	-
T1/2	2.0	hr	Homo sapiens
T1/2	1.5	hr	Homo sapiens
T1/2	1.5	hr	-

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5'-nucleotidase	Ki	=	0.91	nM	9.04	Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary elect...	20146483
5'-nucleotidase	IC50	=	3.8	nM	8.42	Inhibition of human CD73 expressed in A-375 cells incubated for 15 mins by malac...	37302340
P2Y purinoceptor 1	EC50	=	14.0	nM	7.85	Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 ce...	20175517
P2Y purinoceptor 1	EC50	=	24.0	nM	7.62	Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells ass...	23751098
P2Y purinoceptor 1	EC50	=	24.0	nM	7.62	Agonist activity at GFP-tagged human P2Y1R transfected in human 1321N1 cells ass...	26447940
P2Y purinoceptor 12	EC50	=	69.0	nM	7.16	Antagonist activity against phospholipase C coupled rat P2Y purinoceptor 12 (P2Y...	12213051
5'-nucleotidase	Ki	=	88.4	nM	7.05	Binding affinity to human recombinant CD73 assessed as inhibition constant	37302340
P2Y purinoceptor 1	EC50	=	100.0	nM	7.0	Agonist activity at turkey P2Y1 receptor expressed in human 1321N1 cells assesse...	18760862
Heat shock cognate 71 kDa protein	Kd	=	110.0	nM	6.96	Binding affinity to bovine Hsc70 by filter binding assay	20608738
Unchecked	Ki	=	110.0	nM	6.96	Inhibition of HSP70 by fluorescence polarization assay	21526763
Heat shock cognate 71 kDa protein	Kd	=	260.0	nM	6.58	Binding affinity to human Hsc70 by isothermal calorimetry assay	20608738
Heat shock cognate 71 kDa protein	IC50	=	280.0	nM	6.55	PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. ...	-
Heat shock cognate 71 kDa protein	Kd	=	320.0	nM	6.5	Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysi...	27119979
Heat shock cognate 71 kDa protein	Kd	=	323.59	nM	6.49	Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysi...	27119979
Kinesin-like protein KIFC1	Kd	=	400.0	nM	6.4	Displacement of FP-Probe from N-terminal His-tagged full length recombinant huma...	36749938
Unchecked	Kd	=	500.0	nM	6.3	Binding affinity to HSP70 by Biocore direct binding assay	19256508
Unchecked	IC50	=	500.0	nM	6.3	Displacement of fluorescein labeled N6-(6-amino)hexyl-ATP-5-FAM from HSP70 by fl...	19256508
Unchecked	Kd	=	500.0	nM	6.3	Binding affinity to HSP70 by surface plasmon resonance analysis	21526763
P2Y purinoceptor 11	EC50	=	1700.0	nM	5.77	Agonist activity at GFP-tagged human P2Y11R transfected in human 1321N1 cells as...	26447940
P2Y purinoceptor 11	EC50	=	1700.0	nM	5.77	Agonist activity at human GFP-tagged P2Y11R transfected in human 1321N1 cells as...	23751098

Literature References

PubMed	DOI	Target Context	# Activities
25611072	10.1021/jm501667n	Serine/threonine-protein kinase B-raf	19
19678707	10.1021/jm900728u	Unchecked	6
15828813	10.1021/jm0493562	Unchecked	6
26447940	10.1021/acs.jmedchem.5b00575	No relevant target	6
17353236	10.1128/aac.01432-06	Unchecked	4
12672257	10.1021/jm011070z	Unchecked	4
15084125	10.1021/jm021043o	Unchecked	3
7143354	10.1021/jm00352a017	Pyruvate kinase PKLR	3
16884311	10.1021/jm060490r	2-dehydropantoate 2-reductase	3
19256508	10.1021/jm801627a	Unchecked	3
8254622	10.1021/jm00076a023	Cavia porcellus	3
8254622	10.1021/jm00076a023	Oryctolagus cuniculus	3
3669009	10.1021/jm00394a015	Homo sapiens	3
12672257	10.1021/jm011070z	Rattus norvegicus	3
28933546	10.1021/acs.jmedchem.7b01066	Unchecked	3
7143354	10.1021/jm00352a017	Pyruvate kinase PKM	2
16892050	10.1038/nchembio812	Kinesin-like protein KIF11	2
37302340	10.1016/j.ejmech.2023.115546	5'-nucleotidase	2
21526763	10.1021/jm101625x	Unchecked	2
21526763	10.1021/jm101625x	Endoplasmic reticulum chaperone BiP	2

Data from ChEMBL 36 via Core Engine