Compound Detail

CHEMBL3597952

ACT-462206

Phase I

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Phase I

COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3597952
Name	ACT-462206
Phase	Phase I
Structure Type	MOL
InChI Key	NHPQGZOBHSVTAQ-IBGZPJMESA-N

Known Names

Act-462206

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

388.5

MW (Da)

3.10

ALogP

HBA

HBD

75.7

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Extended Properties

Molecular Formula	C20H24N2O4S
MW	388.49
Aromatic Rings	2
Heavy Atoms	27
NP-Likeness	-1.75

Activity Summary

IC50 7 meas. best 8.3

Ki 2 meas. best 9.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Orexin receptor type 2 CHEMBL4792	Ki	9.2	9.2	0.6	1
Orexin receptor type 2 CHEMBL4792	IC50	8.3	8.0733	5.0	3
Orexin/Hypocretin receptor type 1 CHEMBL5113	Ki	8.2	8.2	6.3	1
Orexin/Hypocretin receptor type 1 CHEMBL5113	IC50	7.52	7.32	30.0	3
Cytochrome P450 3A4 CHEMBL340	IC50	4.82	4.82	15000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	29.0	mL.min-1.kg-1	Rattus norvegicus
CL	11.0	mL.min-1.kg-1	Canis lupus familiaris
F	39.0	%	Rattus norvegicus
F	52.0	%	Canis lupus familiaris
T1/2	1.9	hr	Rattus norvegicus
T1/2	1.7	hr	Canis lupus familiaris
T1/2	10.0	hr	Homo sapiens
Tmax	1.5	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Orexin receptor type 2	Ki	=	0.631	nM	9.2	Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y...	31860301
Orexin receptor type 2	IC50	=	5.0	nM	8.3	In Vitro Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-1 ...	-
Orexin/Hypocretin receptor type 1	Ki	=	6.31	nM	8.2	Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y...	31860301
Orexin receptor type 2	IC50	=	11.0	nM	7.96	Antagonist activity at recombinant orexin-2 receptor (unknown origin) expressed ...	26045032
Orexin receptor type 2	IC50	=	11.0	nM	7.96	Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition ...	26317591
Orexin/Hypocretin receptor type 1	IC50	=	30.0	nM	7.52	In Vitro Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-1 ...	-
Orexin/Hypocretin receptor type 1	IC50	=	60.0	nM	7.22	Antagonist activity at recombinant orexin-1 receptor (unknown origin) expressed ...	26045032
Orexin/Hypocretin receptor type 1	IC50	=	60.0	nM	7.22	Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition ...	26317591
Cytochrome P450 3A4	IC50	=	15000.0	nM	4.82	Inhibition of CYP3A4 (unknown origin)	26317591

Literature References

PubMed	DOI	Target Context	# Activities
26317591	10.1021/acs.jmedchem.5b00832	Rattus norvegicus	4
26317591	10.1021/acs.jmedchem.5b00832	Canis familiaris	4
26317591	10.1021/acs.jmedchem.5b00832	Molecular identity unknown	3
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
26317591	10.1021/acs.jmedchem.5b00832	Homo sapiens	2
26317591	10.1021/acs.jmedchem.5b00832	Orexin receptor type 2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
31860301	10.1021/acs.jmedchem.9b01787	Orexin receptor type 2	1
31860301	10.1021/acs.jmedchem.9b01787	Orexin/Hypocretin receptor type 1	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
26317591	10.1021/acs.jmedchem.5b00832	MDCK	1
26045032	10.1016/j.bmcl.2015.05.012	Orexin/Hypocretin receptor type 1	1
26317591	10.1021/acs.jmedchem.5b00832	Orexin/Hypocretin receptor type 1	1
26317591	10.1021/acs.jmedchem.5b00832	Cytochrome P450 3A4	1
26317591	10.1021/acs.jmedchem.5b00832	ADMET	1
26045032	10.1016/j.bmcl.2015.05.012	Orexin receptor type 2	1

Data from ChEMBL 36 via Core Engine