Compound Detail

CHEMBL31354

WAY-100,635

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COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL31354
Name	WAY-100,635
Phase	Preclinical
Structure Type	MOL
InChI Key	SBPRIAGPYFYCRT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

422.6

MW (Da)

3.83

ALogP

HBA

HBD

48.9

PSA (Å²)

0.68

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	C25H34N4O2
MW	422.57
Aromatic Rings	2
Heavy Atoms	31
NP-Likeness	-1.58

Activity Summary

Ki 33 meas. best 9.8

IC50 9 meas. best 9.43

Kd 5 meas. best 10.0

EC50 2 meas. best 8.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Kd	10.0	9.845	0.1	2
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.8	9.1979	0.2	14
5-hydroxytryptamine receptor 1A CHEMBL214	Kd	9.7	9.7	0.2	1
5-hydroxytryptamine receptor 1D CHEMBL4297	Ki	9.47	9.215	0.3	2
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	9.43	8.7825	0.4	4
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	9.3	9.19	0.5	2
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	9.04	8.374	0.9	5
Cavia porcellus CHEMBL369	Kd	8.7	8.7	2.0	1
D(4) dopamine receptor CHEMBL219	Kd	8.62	8.62	2.4	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	8.34	8.34	4.6	3
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	8.15	8.15	7.1	2
D(4) dopamine receptor CHEMBL219	Ki	7.8	7.8	16.0	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.73	7.7225	18.6	4
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	7.62	7.62	24.0	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.18	7.0075	66.1	4
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	7.05	7.05	89.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.0	5.0	10000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Fu	0.084	-	Rattus norvegicus
Fu	0.1	-	Rattus norvegicus
T1/2	0.01667	hr	Rattus norvegicus
T1/2	0.01667	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Kd	=	0.1	nM	10.0	In vitro binding affinity for 5-hydroxytryptamine 1A receptor was determined by ...	9457239
5-hydroxytryptamine receptor 1A	Ki	=	0.1585	nM	9.8	Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor	18433113
5-hydroxytryptamine receptor 1A	Kd	=	0.2	nM	9.7	Binding affinity to 5-HT1A receptor (unknown origin) assessed as dissociation co...	35939391
5-hydroxytryptamine receptor 1A	Kd	=	0.2042	nM	9.69	Compound was tested for its potency against 5-hydroxytryptamine 1A receptor in r...	9873561
5-hydroxytryptamine receptor 1A	Ki	=	0.3311	nM	9.48	Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed ...	30844609
5-hydroxytryptamine receptor 1A	Ki	=	0.3311	nM	9.48	Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cell...	31112892
5-hydroxytryptamine receptor 1A	Ki	=	0.3311	nM	9.48	Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeL...	20605276
5-hydroxytryptamine receptor 1D	Ki	=	0.34	nM	9.47	Receptor-linked G protein activation at 5-hydroxytryptamine receptor was determi...	10229627
5-hydroxytryptamine receptor 1A	IC50	=	0.37	nM	9.43	In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT i...	10669570
5-hydroxytryptamine receptor 1A	Ki	=	0.39	nM	9.41	Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK2...	21520940
5-hydroxytryptamine receptor 1A	Ki	=	0.5012	nM	9.3	Compound was tested for inhibition constant against 5-hydroxytryptamine 1A recep...	9873561
5-hydroxytryptamine receptor 1A	Ki	=	0.5012	nM	9.3	Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8...	11754589
5-hydroxytryptamine receptor 1A	Ki	=	0.59	nM	9.23	In vitro inhibition of [3H]- 8-OH-DPAT binding to cloned cell line containing hu...	10229627
5-hydroxytryptamine receptor 1A	Ki	=	0.7943	nM	9.1	Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor	18433113
5-hydroxytryptamine receptor 1A	Ki	=	0.84	nM	9.08	Inhibition of binding of [125I]8-OH-PIPAT ligand to 5-hydroxytryptamine 1A recep...	8182697
5-hydroxytryptamine receptor 1A	Ki	=	0.9	nM	9.05	Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells	20443629
5-hydroxytryptamine receptor 1A	Ki	=	0.9	nM	9.05	Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells	19719241
5-hydroxytryptamine receptor 1A	Ki	=	0.9	nM	9.05	Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells	18571421
5-hydroxytryptamine receptor 1A	IC50	=	0.91	nM	9.04	Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK2...	21520940
5-hydroxytryptamine receptor 1A	Ki	=	0.96	nM	9.02	Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe...	15239661

Literature References

PubMed	DOI	Target Context	# Activities
10229627	10.1021/jm980456f	Rattus norvegicus	11
27377863	10.1016/j.bmc.2016.06.038	Unchecked	6
15239661	10.1021/jm0304010	5-hydroxytryptamine receptor 1A	5
-	10.1007/s00044-011-9805-z	Rattus norvegicus	5
17825569	10.1016/j.bmc.2007.07.029	Mus musculus	4
31586817	10.1016/j.ejmech.2019.111736	Mus musculus	4
30703658	10.1016/j.ejmech.2019.01.031	Mus musculus	4
9873561	10.1016/s0960-894x(98)00406-5	5-hydroxytryptamine receptor 1A	4
10669570	10.1021/jm991088y	Rattus norvegicus	4
20605276	10.1016/j.ejmech.2010.05.023	Unchecked	4
11462981	10.1021/jm001059j	5-hydroxytryptamine receptor 1A	4
20443629	10.1021/jm1000908	5-hydroxytryptamine receptor 1A	3
11754589	10.1021/jm010975+	5-hydroxytryptamine receptor 1A	3
28943244	10.1016/j.bmc.2017.09.018	Mus musculus	3
18433113	10.1021/jm8001444	5-hydroxytryptamine receptor 1A	3
21520940	10.1021/jm1009956	5-hydroxytryptamine receptor 1A	3
16033273	10.1021/jm0408969	Unchecked	3
11462981	10.1021/jm001059j	Mus musculus	3
10229627	10.1021/jm980456f	5-hydroxytryptamine receptor 1D	2
21520940	10.1021/jm1009956	5-hydroxytryptamine receptor 1B	2

Data from ChEMBL 36 via Core Engine