Compound Detail

CHEMBL165064

ISOKAEMPFERIDE

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COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL165064
Name	ISOKAEMPFERIDE
Phase	Preclinical
Structure Type	MOL
InChI Key	VJJZJBUCDWKPLC-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 11 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Xanthine dehydrogenase/oxidase CHEMBL3649	IC50	8.4	8.4	4.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.33	5.33	4630.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.27	5.27	5405.0	1
Leishmania amazonensis CHEMBL612877	IC50	4.84	4.84	14290.0	1
DNA polymerase eta CHEMBL5542	IC50	4.79	4.79	16100.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.44	4.44	36200.0	1
MCF7 CHEMBL387	IC50	4.26	4.26	55400.0	1
Lu1 CHEMBL613290	IC50	4.22	4.22	60100.0	1
HepG2 CHEMBL395	IC50	4.2	4.2	62500.0	1
KB CHEMBL398	IC50	4.19	4.19	64800.0	1
B16 CHEMBL381	IC50	4.12	4.12	75800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Xanthine dehydrogenase/oxidase	IC50	=	4.0	nM	8.4	Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincuba...	29207340
Cytochrome P450 2D6	IC50	=	4630.0	nM	5.33	Inhibition of human CYP2D6 by radiometric assay	15270556
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	5405.0	nM	5.27	PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do...	-
Leishmania amazonensis	IC50	=	14290.0	nM	4.84	Leishmanicidal activity against promastigote stage of Leishmania amazonensis MHO...	25659770
DNA polymerase eta	IC50	=	16100.0	nM	4.79	Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residue...	36621139
Cytochrome P450 3A4	IC50	=	36200.0	nM	4.44	Inhibition of human CYP3A4 by radiometric assay	15270556
MCF7	IC50	=	55400.0	nM	4.26	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	28318944
Lu1	IC50	=	60100.0	nM	4.22	Cytotoxicity against human Lu1 cells assessed as growth inhibition after 72 hrs ...	28318944
HepG2	IC50	=	62500.0	nM	4.2	Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr...	28318944
KB	IC50	=	64800.0	nM	4.19	Cytotoxicity against human KB cells assessed as growth inhibition after 72 hrs b...	28318944
B16	IC50	=	75800.0	nM	4.12	Cytotoxicity against mouse B16 cells assessed as cell viability after 48 hrs by ...	25659770

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3988442	Coenzyme A biosynthesis bifunctional protein CoaBC	4
-	10.6019/CHEMBL3988442	Unchecked	4
1847431	10.1021/jm00106a039	Enterovirus C	4
29207340	10.1016/j.ejmech.2017.11.071	Xanthine dehydrogenase/oxidase	3
32078764	10.1021/acsinfecdis.9b00482	Plasmodium berghei	2
-	10.6019/CHEMBL3988442	Histidine--tRNA ligase	2
25659770	10.1016/j.ejmech.2015.01.012	L6	2
25659770	10.1016/j.ejmech.2015.01.012	Trypanosoma brucei gambiense	2
25659770	10.1016/j.ejmech.2015.01.012	B16	1
28318944	10.1016/j.bmcl.2017.03.014	Lu1	1
28318944	10.1016/j.bmcl.2017.03.014	KB	1
36621139	10.1016/j.ejmech.2022.115044	DNA polymerase eta	1
25659770	10.1016/j.ejmech.2015.01.012	Plasmodium falciparum	1
25659770	10.1016/j.ejmech.2015.01.012	Leishmania amazonensis	1
25659770	10.1016/j.ejmech.2015.01.012	NON-PROTEIN TARGET	1
-	10.1016/S0305-1978(98)00131-8	Spodoptera littoralis	1
22082562	10.1016/j.bmcl.2011.10.072	Enoyl-acyl-carrier protein reductase	1
15270556	10.1021/np030556a	Cytochrome P450 3A4	1
15270556	10.1021/np030556a	Cytochrome P450 2D6	1
1847431	10.1021/jm00106a039	ADMET	1

Data from ChEMBL 36 via Core Engine