Compound Detail

CHEMBL4554920

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CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4554920
Phase	Preclinical
Structure Type	MOL
InChI Key	SCLCAVDKGIIDIR-VLSRZGDXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3422.8

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C139H229N55O43S2
MW	3422.84

Activity Summary

IC50 7 meas. best 7.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinic acetylcholine receptor alpha9/alpha10 CHEMBL3038462	IC50	7.89	7.89	13.0	1
Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587	IC50	5.93	5.93	1180.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	IC50	5.82	5.82	1510.0	1
Unchecked CHEMBL612545	IC50	5.68	5.6	2100.0	2
Neuronal acetylcholine receptor; alpha2/beta2 CHEMBL1907592	IC50	5.67	5.67	2160.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593	IC50	5.44	5.44	3660.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinic acetylcholine receptor alpha9/alpha10	IC50	=	13.0	nM	7.89	Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocyt...	31986036
Neuronal acetylcholine receptor; alpha3/beta2	IC50	=	1180.0	nM	5.93	Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes...	31986036
Neuronal acetylcholine receptor subunit alpha-7	IC50	=	1510.0	nM	5.82	Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes asse...	31986036
Unchecked	IC50	=	2100.0	nM	5.68	Antagonist activity at rat alpha6alpha3beta4 nAChR expressed in Xenopus laevis o...	31986036
Neuronal acetylcholine receptor; alpha2/beta2	IC50	=	2160.0	nM	5.67	Antagonist activity at rat alpha2beta2 nAChR expressed in Xenopus laevis oocytes...	31986036
Unchecked	IC50	=	2990.0	nM	5.52	Antagonist activity at mouse alpha1beta1epsilondelta nAChR expressed in Xenopus ...	31986036
Neuronal acetylcholine receptor; alpha3/beta4	IC50	=	3660.0	nM	5.44	Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes...	31986036

Literature References

PubMed	DOI	Target Context	# Activities
31986036	10.1021/acs.jmedchem.9b01409	Unchecked	8
31986036	10.1021/acs.jmedchem.9b01409	Neuronal acetylcholine receptor subunit alpha-7	1
31986036	10.1021/acs.jmedchem.9b01409	Nicotinic acetylcholine receptor alpha9/alpha10	1
31986036	10.1021/acs.jmedchem.9b01409	Neuronal acetylcholine receptor; alpha3/beta2	1
31986036	10.1021/acs.jmedchem.9b01409	Neuronal acetylcholine receptor; alpha3/beta4	1
31986036	10.1021/acs.jmedchem.9b01409	Neuronal acetylcholine receptor; alpha2/beta2	1
31986036	10.1021/acs.jmedchem.9b01409	Neuronal acetylcholine receptor; alpha2/beta4	1
31986036	10.1021/acs.jmedchem.9b01409	Neuronal acetylcholine receptor; alpha4/beta2	1
31986036	10.1021/acs.jmedchem.9b01409	Neuronal acetylcholine receptor; alpha4/beta4	1

Data from ChEMBL 36 via Core Engine