Compound Detail

CHEMBL35482

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COc1cccc(-c2cc(=O)c3ccccc3o2)c1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL35482
Phase	Preclinical
Structure Type	MOL
InChI Key	QFWCYNPOPKQOKV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

267.3

MW (Da)

3.05

ALogP

HBA

HBD

65.5

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C16H13NO3
MW	267.28
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	0.46

Activity Summary

IC50 21 meas. best 6.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 1 CHEMBL221	IC50	6.0	6.0	1000.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.74	5.74	1837.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	5.73	5.61	1880.0	3
Unchecked CHEMBL612545	IC50	5.7	5.7	2000.0	2
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) CHEMBL2111351	IC50	5.55	5.55	2800.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	5.55	5.55	2800.0	1
Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606	IC50	5.53	5.53	2950.0	1
HT-29 CHEMBL384	IC50	5.4	5.4	4000.0	1
Dual specificity mitogen-activated protein kinase kinase MEK1/2 CHEMBL3430876	IC50	5.38	5.38	4200.0	1
Luciferin 4-monooxygenase CHEMBL5567	IC50	5.21	4.895	6200.0	4
HT-1080 CHEMBL614580	IC50	5.07	5.07	8600.0	1
Plasmodium falciparum CHEMBL364	IC50	5.0	4.95	10000.0	2
WiDr CHEMBL614647	IC50	5.0	5.0	10000.0	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	IC50	4.3	4.3	50000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 1	IC50	=	1000.0	nM	6.0	Inhibitory activity against Prostaglandin G/H synthase 1 (COX-1)	12672248
Histone deacetylase 6	IC50	=	1837.0	nM	5.74	Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi...	-
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	1880.0	nM	5.73	Inhibition of RAF1- induced activation of MEK (unknown origin) signalling pathwa...	38870715
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	2000.0	nM	5.7	Inhibition of Mitogen activated protein kinase kinase 1 (MKK1)	12672248
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of nerve growth factor-mediated MAP kinase activity in human PC12 cel...	18077363
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of constitutively activated GST-tagged human MEK1 S218D/S22D (MEK1DD)...	25078316
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK)	IC50	=	2800.0	nM	5.55	Inhibition of kinase activity of Raf/MEK/ERK kinase cascade in ELISA	11784156
Mitogen-activated protein kinase 1	IC50	=	2800.0	nM	5.55	Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activate...	11784156
Mitogen-activated protein kinase; ERK1/ERK2	IC50	=	2950.0	nM	5.53	Inhibition of RAF1- induced activation of MEK (unknown origin) signalling pathwa...	38870715
HT-29	IC50	=	4000.0	nM	5.4	Antiproliferative activity against human HT-29 cells after 5 days by WST1 assay	25078316
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	4000.0	nM	5.4	Inhibition of MEK1 (unknown origin)	-
Dual specificity mitogen-activated protein kinase kinase MEK1/2	IC50	=	4200.0	nM	5.38	Inhibition of MEK1/2 in rat IEC6 cells assessed as reduction in ERK1/2 loop phos...	25078316
Luciferin 4-monooxygenase	IC50	=	6200.0	nM	5.21	Inhibition of Photinus pyralis luciferase	18363348
Luciferin 4-monooxygenase	IC50	=	6400.0	nM	5.19	Inhibition of Photinus pyralis luciferase by PK-Light assay	18363348
HT-1080	IC50	=	8600.0	nM	5.07	Antiproliferative activity against human HT-1080 cells assessed as reduction in ...	38870715
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g...	19734910
WiDr	IC50	=	10000.0	nM	5.0	Antiproliferative activity against human WiDr cells assessed as reduction in cel...	38870715
Luciferin 4-monooxygenase	IC50	=	11000.0	nM	4.96	Inhibition of Photinus pyralis luciferase by Easy lite assay	18363348
Plasmodium falciparum	IC50	=	12589.25	nM	4.9	Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr...	19734910
Dual specificity mitogen-activated protein kinase kinase 2	IC50	=	50000.0	nM	4.3	Inhibition of MEK2 (unknown origin)	-

Literature References

PubMed	DOI	Target Context	# Activities
20189399	10.1016/j.bmc.2010.01.046	Unchecked	12
10998351	10.1042/0264-6021:3510095	Unchecked	5
18363348	10.1021/jm701302v	Luciferin 4-monooxygenase	5
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
-	10.6019/CHEMBL4808148	Histone deacetylase 6	4
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
23398362	10.1042/bj20121418	Insulin receptor	4
21345685	10.1016/j.bmc.2011.01.059	Nuclear factor erythroid 2-related factor 2	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
23791078	10.1016/j.bmcl.2013.05.058	RAW264.7	3
23398362	10.1042/bj20121418	Ephrin type-A receptor 4	2
18363348	10.1021/jm701302v	Unchecked	2
23398362	10.1042/bj20121418	Death-associated protein kinase 1	2
23398362	10.1042/bj20121418	Ephrin type-A receptor 5	2
23398362	10.1042/bj20121418	Fibroblast growth factor receptor 3	2

Data from ChEMBL 36 via Core Engine