Compound Detail

CHEMBL15060

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COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL15060
Phase	Preclinical
Structure Type	MOL
InChI Key	OFCLARYYBGKCHN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.4

MW (Da)

3.52

ALogP

HBA

HBD

54.1

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 10.77

EC50 2 meas. best 5.16

IC50 2 meas. best 10.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melatonin receptor CHEMBL2094268	Ki	10.77	10.5933	0.0	3
Melatonin receptor type 1A CHEMBL1945	Ki	10.66	10.66	0.0	1
Melatonin receptor type 1B CHEMBL1946	Ki	10.42	10.42	0.0	1
Melatonin receptor CHEMBL2095154	Ki	10.22	10.22	0.1	1
Melatonin receptor CHEMBL2094268	IC50	10.21	10.21	0.1	2
Unchecked CHEMBL612545	Ki	6.75	6.75	180.0	1
Melatonin receptor type 1B CHEMBL1946	EC50	5.16	5.16	7000.0	1
Melatonin receptor type 1A CHEMBL1945	EC50	4.78	4.78	16500.0	1

Parameter	Value	Units	Species
Ka	1.8	-	Coturnix

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melatonin receptor	Ki	=	0.017	nM	10.77	Binding affinity against melatonin receptor in the quail optica tecta using 2-[1...	9207941
Melatonin receptor	Ki	=	0.017	nM	10.77	Binding affinity against melatonin receptor in the quail optica tecta using 2-[1...	9207940
Melatonin receptor type 1A	Ki	=	0.02188	nM	10.66	Displacement of 2-[125I]iodoMLT from human MT1 receptor expressed in mouse NIH3T...	36150258
Melatonin receptor type 1B	Ki	=	0.03802	nM	10.42	Displacement of 2-[125I]iodoMLT from human MT2 receptor expressed in mouse NIH3T...	36150258
Melatonin receptor	Ki	=	0.057	nM	10.24	Inhibition of 2-[125I]iodomelatonin binding to melatonin receptor in quail brain...	8258829
Melatonin receptor	Ki	=	0.0596	nM	10.22	Binding affinity in chicken brain membranes by using [2-125I]melatonin in a comp...	7707316
Melatonin receptor	IC50	=	0.062	nM	10.21	Inhibitory activity against melatonin receptor in the quail optica tecta using 2...	9207941
Melatonin receptor	IC50	=	0.062	nM	10.21	Inhibitory activity against melatonin receptor in the quail optica tecta using 2...	9207940
Unchecked	Ki	=	180.0	nM	6.75	Displacement of 2-[1251]-iodomelatonin from whole quail brain membrane melatonin...	31727472
Melatonin receptor type 1B	EC50	=	7000.0	nM	5.16	Agonist activity at human MT2 receptor transfected in HEK293T cells co-transfect...	36325395
Melatonin receptor type 1A	EC50	=	16500.0	nM	4.78	Agonist activity at human MT1 receptor transfected in HEK293T cells co-transfect...	36325395

PubMed	DOI	Target Context	# Activities
9207941	10.1021/jm960653j	Melatonin receptor	5
9207940	10.1021/jm960651z	Melatonin receptor	5
8258829	10.1021/jm00077a010	Melatonin receptor	4
36150258	10.1016/j.ejmech.2022.114762	Melatonin receptor type 1B	2
36150258	10.1016/j.ejmech.2022.114762	Melatonin receptor type 1A	2
36325395	10.1039/d2md00156j	Unchecked	2
36325395	10.1039/d2md00156j	Melatonin receptor type 1A	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
12672242	10.1021/jm020982d	Melatonin receptor type 1B	2
12672242	10.1021/jm020982d	Melatonin receptor type 1A	2
7707316	10.1021/jm00007a010	Unchecked	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
31727472	10.1016/j.ejmech.2019.111847	Unchecked	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
7707316	10.1021/jm00007a010	Melatonin receptor	1
36325395	10.1039/d2md00156j	Melatonin receptor type 1B	1
9207940	10.1021/jm960651z	Unchecked	1
9748358	10.1021/jm9810093	Melatonin receptor	1
9207941	10.1021/jm960653j	Unchecked	1

Data from ChEMBL 36 via Core Engine