Compound Detail

CHEMBL2112882

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CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2112882
Phase	Preclinical
Structure Type	MOL
InChI Key	FRMZDOIYBVOLRB-CTTKVJGISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

597.7

MW (Da)

2.53

ALogP

HBA

HBD

127.0

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 7 meas. best 10.2

EC50 1 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	10.2	10.2	0.1	1
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	8.7	8.7	2.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	8.5	8.5	3.2	1
D(2) dopamine receptor CHEMBL217	Ki	8.5	8.5	3.2	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	8.2	8.2	6.3	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.8	7.8	15.8	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	7.8	7.8	15.8	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	7.3	7.3	50.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.0631	nM	10.2	Binding affinity against 5-hydroxytryptamine 1A human cloned receptors in HEK293...	14613313
5-hydroxytryptamine receptor 1A	EC50	=	1.995	nM	8.7	Binding affinity against human 5-hydroxytryptamine 1A receptors HEK 293 cell mem...	14613313
5-hydroxytryptamine receptor 1B	Ki	=	3.162	nM	8.5	Binding affinity against cloned human 5-hydroxytryptamine 1B receptor in CHO cel...	14613313
D(2) dopamine receptor	Ki	=	3.162	nM	8.5	Binding affinity against human Dopamine receptor D2 in CHO cells using [125I]iod...	14613313
5-hydroxytryptamine receptor 7	Ki	=	6.31	nM	8.2	Binding affinity against 5-hydroxytryptamine 7 human receptors	14613313
5-hydroxytryptamine receptor 2A	Ki	=	15.85	nM	7.8	Binding affinity against 5-hydroxytryptamine 2A receptor human cloned receptorsw...	14613313
5-hydroxytryptamine receptor 2C	Ki	=	15.85	nM	7.8	Binding affinity against 5-hydroxytryptamine 2C receptor human cloned receptorsw...	14613313
5-hydroxytryptamine receptor 6	Ki	=	50.12	nM	7.3	Binding affinity against 5-hydroxytryptamine 6 human cloned receptors in HeLa ce...	14613313

PubMed	DOI	Target Context	# Activities
14613313	10.1021/jm0341204	5-hydroxytryptamine receptor 1A	5
14613313	10.1021/jm0341204	5-hydroxytryptamine receptor 1B	1
14613313	10.1021/jm0341204	5-hydroxytryptamine receptor 2A	1
14613313	10.1021/jm0341204	5-hydroxytryptamine receptor 2C	1
14613313	10.1021/jm0341204	5-hydroxytryptamine receptor 6	1
14613313	10.1021/jm0341204	5-hydroxytryptamine receptor 7	1
14613313	10.1021/jm0341204	D(2) dopamine receptor	1

Data from ChEMBL 36 via Core Engine