Compound Detail

CHEMBL378104

CARDAMOMIN

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COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL378104
Name	CARDAMOMIN
Phase	Preclinical
Structure Type	MOL
InChI Key	NYSZJNUIVUBQMM-BQYQJAHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

270.3

MW (Da)

3.00

ALogP

HBA

HBD

66.8

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 10 meas. best 8.7

Ki 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Potassium voltage-gated channel subfamily A member 3 CHEMBL4633	IC50	8.7	7.415	2.0	2
B16-F10 CHEMBL612656	IC50	6.22	6.22	600.0	1
THP-1 CHEMBL614245	IC50	5.96	5.96	1100.0	1
RAW264.7 CHEMBL612557	IC50	5.66	5.42	2200.0	3
Leishmania amazonensis CHEMBL612877	IC50	5.1	5.1	8000.0	1
ATP-diphosphohydrolase 1 CHEMBL4879549	IC50	4.63	4.63	23540.0	1
DLD-1 CHEMBL614285	IC50	4.38	4.38	41800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Potassium voltage-gated channel subfamily A member 3	IC50	=	2.0	nM	8.7	Inhibition of human voltage-gated potassium channel Kv1.3 expressed in L929 cell...	20971642
B16-F10	IC50	=	600.0	nM	6.22	Antiinflammatory activity in mouse B16-F10 cells assessed as decrease in LPS-ind...	37683361
Potassium voltage-gated channel subfamily A member 3	IC50	=	740.0	nM	6.13	Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cel...	20971642
THP-1	IC50	=	1100.0	nM	5.96	Antiinflammatory activity in human THP-1 cells assessed as decrease in LPS-induc...	37683361
RAW264.7	IC50	=	2200.0	nM	5.66	Inhibition of LPS-induced NO production in mouse RAW264.7 cells pretreated for 3...	28011215
RAW264.7	IC50	=	2200.0	nM	5.66	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	28688956
Leishmania amazonensis	IC50	=	8000.0	nM	5.1	Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 axeni...	29602038
RAW264.7	IC50	=	11480.0	nM	4.94	Anti-inflammatory activity in Mus musculus (mouse) RAW264.7 cells assessed as in...	-
ATP-diphosphohydrolase 1	IC50	=	23540.0	nM	4.63	Inhibition of Schistosoma mansoni ATPDase1 preincubated for 30 mins followed by ...	33479649
DLD-1	IC50	=	41800.0	nM	4.38	Cytotoxicity against human DLD1 cells co-transfected with Sac1 after 24 hrs	19682913

PubMed	DOI	Target Context	# Activities
19682913	10.1016/j.bmc.2009.07.041	DLD-1	23
25959811	10.1016/j.bmcl.2015.04.054	HCT-116	16
16621533	10.1016/j.bmcl.2005.12.075	Genome polyprotein	4
9461664	10.1021/np970293i	NON-PROTEIN TARGET	4
19682913	10.1016/j.bmc.2009.07.041	AGS	4
33479649	10.1039/D0MD00062K	Schistosoma mansoni	3
25959811	10.1016/j.bmcl.2015.04.054	Mitogen-activated protein kinase 8	3
25959811	10.1016/j.bmcl.2015.04.054	Mitogen-activated protein kinase 9	3
17112640	10.1016/j.ejmech.2006.09.019	Protease	2
33479649	10.1039/D0MD00062K	ATP-diphosphohydrolase 1	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
20971642	10.1016/j.bmcl.2010.09.132	Potassium voltage-gated channel subfamily A member 3	2
-	10.1007/s00044-011-9706-1	RAW264.7	1
28011215	10.1016/j.bmcl.2016.12.020	RAW264.7	1
28688956	10.1016/j.bmcl.2017.06.066	RAW264.7	1
29602038	10.1016/j.ejmech.2018.03.047	Leishmania amazonensis	1
28793973	10.1016/j.ejmech.2017.07.034	CCRF-CEM	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
19682913	10.1016/j.bmc.2009.07.041	Tumor necrosis factor receptor superfamily member 10B	1
17896818	10.1021/np070286m	PANC-1	1

Data from ChEMBL 36 via Core Engine