Compound Detail

CHEMBL40919

KAEMPFERIDE

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COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL40919
Name	KAEMPFERIDE
Phase	Preclinical
Structure Type	MOL
InChI Key	SQFSKOYWJBQGKQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.3

MW (Da)

2.59

ALogP

HBA

HBD

100.1

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 13 meas. best 8.22

Kd 3 meas. best 5.35

EC50 2 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 1B1 CHEMBL4878	IC50	8.22	7.91	6.0	2
Cytochrome P450 1A1 CHEMBL2231	IC50	7.06	6.79	88.0	2
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	6.72	6.72	190.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	6.29	5.905	509.0	2
ATP-dependent translocase ABCB1 CHEMBL2573	Kd	5.35	5.325	4500.0	2
ATP-dependent translocase ABCB1 CHEMBL4302	Kd	5.35	5.35	4466.8	1
Monocyte CHEMBL614076	IC50	5.24	5.24	5700.0	1
B16 CHEMBL381	IC50	4.8	4.8	16000.0	1
A549 CHEMBL392	IC50	4.66	4.66	22000.0	1
HeLa CHEMBL399	IC50	4.64	4.64	23000.0	1
HT-29 CHEMBL384	IC50	4.5	4.5	32000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 1B1	IC50	=	6.0	nM	8.22	Inhibition of CYP1B1	17544277
Cytochrome P450 1B1	IC50	=	25.0	nM	7.6	Inhibition of human CYP1B1 by EROD assay	20696580
Cytochrome P450 1A1	IC50	=	88.0	nM	7.06	Inhibition of human CYP1A1 by EROD assay	20696580
Amine oxidase [flavin-containing] A	IC50	=	190.0	nM	6.72	Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI inse...	30686752
Cytochrome P450 1A1	IC50	=	300.0	nM	6.52	Inhibition of CYP1A1	17544277
Cytochrome P450 1A2	IC50	=	509.0	nM	6.29	Inhibition of human CYP1A2 by EROD assay	20696580
Cytochrome P450 1A2	IC50	=	3000.0	nM	5.52	Inhibition of CYP1A2	17544277
ATP-dependent translocase ABCB1	Kd	=	4500.0	nM	5.35	Compound was tested for the binding affinity towards recombinant NBD2 C-terminal...	10673101
ATP-dependent translocase ABCB1	Kd	=	4466.84	nM	5.35	Binding affinity to ABCB1 nucleotide binding domain 2	21723648
ATP-dependent translocase ABCB1	Kd	=	5000.0	nM	5.3	Binding affinity to nucleotide-binding domain (NBD2) of P-Glycoprotein	11140738
Monocyte	IC50	=	5700.0	nM	5.24	Inhibition of procoagulant activity in monocyte from human blood assessed as cou...	8882428
B16	IC50	=	16000.0	nM	4.8	Inhibition of melanogenesis in theophylline-stimulated mouse B16-4A5 cells after...	19615910
A549	IC50	=	22000.0	nM	4.66	Cytotoxicity against human A549 cells after 72 hrs by XTT assay	20619940
HeLa	IC50	=	23000.0	nM	4.64	Cytotoxicity against human HeLa cells after 72 hrs by XTT assay	20619940
HT-29	IC50	=	32000.0	nM	4.5	Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay	20619940

PubMed	DOI	Target Context	# Activities
19615910	10.1016/j.bmc.2009.06.057	Unchecked	10
26517554	10.1021/acs.jnatprod.5b00075	ADMET	10
19615910	10.1016/j.bmc.2009.06.057	Tyrosinase	6
19615910	10.1016/j.bmc.2009.06.057	NON-PROTEIN TARGET	6
9287415	10.1021/np960581z	L929	5
26517554	10.1021/acs.jnatprod.5b00075	Unchecked	5
21865046	10.1016/j.bmc.2011.07.060	HCT-116	5
-	10.1016/S0960-894X(01)80881-7	Escherichia coli	4
15828817	10.1021/jm040770b	HT-29	3
2959755	10.1021/np50051a014	Unchecked	3
-	10.1016/S0960-894X(01)80881-7	Stenotrophomonas maltophilia	2
-	10.1016/S0960-894X(01)80881-7	Salmonella typhimurium	2
11140738	10.1016/s0960-894x(00)00595-3	ATP-dependent translocase ABCB1	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
21865046	10.1016/j.bmc.2011.07.060	Unchecked	2
-	10.1007/s00044-013-0485-8	Mycobacterium tuberculosis	2
17544277	10.1016/j.bmc.2007.05.046	Cytochrome P450 1B1	1
17544277	10.1016/j.bmc.2007.05.046	Cytochrome P450 1A2	1
17544277	10.1016/j.bmc.2007.05.046	Cytochrome P450 1A1	1
33152378	10.1016/j.bmcl.2020.127665	Unchecked	1

Data from ChEMBL 36 via Core Engine