Compound Detail

CHEMBL404515

CYANIDIN

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Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL404515
Name	CYANIDIN
Phase	Preclinical
Structure Type	MOL
InChI Key	VEVZSMAEJFVWIL-UHFFFAOYSA-O

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

287.2

MW (Da)

2.91

ALogP

HBA

HBD

112.5

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 6.6

Kd 3 meas. best 8.11

EC50 2 meas. best 5.46

Ki 1 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	Kd	8.11	8.11	7.8	1
Prothrombin CHEMBL204	IC50	6.6	6.6	250.0	1
Unchecked CHEMBL612545	Ki	5.68	5.68	2100.0	1
Oxysterols receptor LXR-alpha CHEMBL2808	Kd	5.66	5.66	2200.0	1
Unchecked CHEMBL612545	IC50	5.64	5.15	2300.0	2
Oxysterols receptor LXR-alpha CHEMBL2808	EC50	5.46	5.46	3500.0	1
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 CHEMBL4660	IC50	4.66	4.66	21800.0	1
Oxysterols receptor LXR-beta CHEMBL4093	Kd	4.13	4.13	73200.0	1

Parameter	Value	Units	Species
Ka	1.28	10'8/M	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Kd	=	7.79	nM	8.11	Inhibition of human thrombin assessed as equilibrium dissociation constant at 50...	24610996
Prothrombin	IC50	=	250.0	nM	6.6	Inhibition of human thrombin amidolytic activity using D-Phe-Pip-Arg-pNA as subs...	24610996
Unchecked	Ki	=	2100.0	nM	5.68	Competitive inhibition of Schistosoma mansoni recombinant NAD+ glycohydrolase ex...	20951593
Oxysterols receptor LXR-alpha	Kd	=	2200.0	nM	5.66	Binding affinity to human LXRalpha-LBD by surface plasmon resonance	23769638
Unchecked	IC50	=	2300.0	nM	5.64	Inhibition of Schistosoma mansoni recombinant NAD+ glycohydrolase expressed in P...	20951593
Oxysterols receptor LXR-alpha	EC50	=	3500.0	nM	5.46	Agonist activity at human LXRalpha-LBD assessed as recruitment of co-activator p...	23769638
Unchecked	IC50	=	21800.0	nM	4.66	Selectivity ratio of IC50 for human recombinant CD38 to IC50 for Schistosoma man...	20951593
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1	IC50	=	21800.0	nM	4.66	Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuou...	21641214
Oxysterols receptor LXR-beta	Kd	=	73200.0	nM	4.13	Binding affinity to human LXRbeta-LBD by surface plasmon resonance	23769638

PubMed	DOI	Target Context	# Activities
24610996	10.1007/s00044-013-0829-4	Prothrombin	20
23769638	10.1016/j.bmcl.2013.05.030	Liver X receptor	9
23769638	10.1016/j.bmcl.2013.05.030	Oxysterols receptor LXR-alpha	5
23769638	10.1016/j.bmcl.2013.05.030	Oxysterols receptor LXR-beta	4
20951593	10.1016/j.bmc.2010.09.041	Unchecked	3
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
16038536	10.1021/np049655u	Prostaglandin G/H synthase 2	2
16038536	10.1021/np049655u	Prostaglandin G/H synthase 1	2
10075763	10.1021/np980501m	Unchecked	1
19944611	10.1016/j.bmc.2009.11.015	NON-PROTEIN TARGET	1
19944611	10.1016/j.bmc.2009.11.015	No relevant target	1
20202836	10.1016/j.bmcl.2010.01.160	ADMET	1
10075763	10.1021/np980501m	Prostaglandin G/H synthase 2	1
20951593	10.1016/j.bmc.2010.09.041	ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1	1
21641214	10.1016/j.bmcl.2011.05.022	ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1	1
-	10.1007/s00044-011-9938-0	Alpha-glucosidase MAL62	1
-	10.1007/s00044-008-9151-y	NON-PROTEIN TARGET	1
10075763	10.1021/np980501m	Prostaglandin G/H synthase 1	1
10075763	10.1021/np980501m	NON-PROTEIN TARGET	1
26322379	10.1021/acs.jmedchem.5b00893	Death-associated protein kinase 1	1

Data from ChEMBL 36 via Core Engine