Compound Detail

CHEMBL477197

HEMATOXYLIN

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Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL477197
Name	HEMATOXYLIN
Phase	Preclinical
Structure Type	MOL
InChI Key	WZUVPPKBWHMQCE-XJKSGUPXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.3

MW (Da)

1.32

ALogP

HBA

HBD

110.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 13 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	IC50	6.66	6.66	220.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	6.5	6.5	320.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	6.4	6.4	400.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.36	6.36	440.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.02	6.02	960.0	1
Unchecked CHEMBL612545	IC50	5.89	5.595	1300.0	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.68	5.68	2100.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	5.57	5.57	2700.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	5.54	5.54	2900.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.47	5.47	3400.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	IC50	=	220.0	nM	6.66	SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ...	-
Fibroblast growth factor receptor 1	IC50	=	320.0	nM	6.5	Inhibition of FGFR1 by ELISA	18610999
Hepatocyte growth factor receptor	IC50	=	400.0	nM	6.4	Inhibition of c-Met by ELISA	18610999
Proto-oncogene tyrosine-protein kinase Src	IC50	=	440.0	nM	6.36	Inhibition of c-Src by ELISA	18610999
Receptor tyrosine-protein kinase erbB-2	IC50	=	960.0	nM	6.02	Inhibition of ErbB2 by ELISA	18610999
Unchecked	IC50	=	1300.0	nM	5.89	Inhibition of HIV1 VPR/human importin-alpha interaction in human HeLa cells asse...	22244940
Vascular endothelial growth factor receptor 2	IC50	=	2100.0	nM	5.68	Inhibition of KDR by ELISA	18610999
Mast/stem cell growth factor receptor Kit	IC50	=	2700.0	nM	5.57	Inhibition of cKit by ELISA	18610999
Vascular endothelial growth factor receptor 1	IC50	=	2900.0	nM	5.54	Inhibition of Flt1 by ELISA	18610999
Epidermal growth factor receptor	IC50	=	3400.0	nM	5.47	Inhibition of EGFR by ELISA	18610999
Unchecked	IC50	=	5000.0	nM	5.3	Inhibition of PDGFR by ELISA	18610999
Human immunodeficiency virus 1	IC50	=	100000.0	nM	4.0	Antiviral activity against HIV1 NL432 infected in human TZM-Bl cells assessed as...	22244940

PubMed	DOI	Target Context	# Activities
18610999	10.1021/jm701501x	Receptor tyrosine-protein kinase erbB-2	6
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	4
22244940	10.1016/j.bmcl.2011.06.066	Human immunodeficiency virus 1	4
18610999	10.1021/jm701501x	Proto-oncogene tyrosine-protein kinase Src	3
18610999	10.1021/jm701501x	Ephrin type-B receptor 2	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
18610999	10.1021/jm701501x	Unchecked	2
18610999	10.1021/jm701501x	Vascular endothelial growth factor receptor 1	2
18610999	10.1021/jm701501x	Hepatocyte growth factor receptor	2
18610999	10.1021/jm701501x	Fibroblast growth factor receptor 1	2
18610999	10.1021/jm701501x	Epidermal growth factor receptor	2
18610999	10.1021/jm701501x	Mast/stem cell growth factor receptor Kit	2
18610999	10.1021/jm701501x	Vascular endothelial growth factor receptor 2	2
18610999	10.1021/jm701501x	Paxillin	1
22244940	10.1016/j.bmcl.2011.06.066	Unchecked	1
18610999	10.1021/jm701501x	Fibroblast growth factor receptor 2	1
22244940	10.1016/j.bmcl.2011.06.066	MOLT-4	1
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B1	1

Data from ChEMBL 36 via Core Engine