Compound Detail

CHEMBL499519

NOCARDIMICIN B

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CCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)c1coc(-c2ccccc2O)n1)C(C)C(=O)NC1CCCCN(O)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL499519
Name	NOCARDIMICIN B
Phase	Preclinical
Structure Type	MOL
InChI Key	QFWVGKDFYOXTQO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

757.9

MW (Da)

5.91

ALogP

HBA

HBD

211.8

PSA (Å²)

0.04

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	C39H59N5O10
MW	757.93
Aromatic Rings	2
Heavy Atoms	54
NP-Likeness	0.17

Activity Summary

IC50 5 meas. best 6.2

Ki 5 meas. best 6.89

EC50 1 meas. best 8.65

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	8.65	8.65	2.2	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	6.89	6.89	130.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	6.85	6.85	140.0	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	6.31	6.31	490.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	6.2	6.2	630.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	IC50	6.2	6.2	630.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	IC50	5.98	5.98	1040.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	5.93	5.93	1180.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	IC50	5.79	5.79	1640.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	IC50	5.75	5.75	1780.0	1
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	5.69	5.69	2030.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	2.241	nM	8.65	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Muscarinic acetylcholine receptor M3	Ki	=	130.0	nM	6.89	Displacement of [3H]NMS from human muscarinic M3 receptor expressed in insect Sf...	16038549
Muscarinic acetylcholine receptor M4	Ki	=	140.0	nM	6.85	Binding affinity to human muscarinic M4 receptor expressed in insect Sf9 cells	16038549
Muscarinic acetylcholine receptor M1	Ki	=	490.0	nM	6.31	Binding affinity to human muscarinic M1 receptor expressed in insect Sf9 cells	16038549
Muscarinic acetylcholine receptor M3	IC50	=	630.0	nM	6.2	Displacement of [3H]NMS from human muscarinic M3 receptor expressed in insect Sf...	16038549
Muscarinic acetylcholine receptor M2	Ki	=	630.0	nM	6.2	Binding affinity to human muscarinic M2 receptor expressed in insect Sf9 cells	16038549
Muscarinic acetylcholine receptor M4	IC50	=	1040.0	nM	5.98	Binding affinity to human muscarinic M4 receptor expressed in insect Sf9 cells	16038549
Muscarinic acetylcholine receptor M5	Ki	=	1180.0	nM	5.93	Binding affinity to human muscarinic M5 receptor expressed in insect Sf9 cells	16038549
Muscarinic acetylcholine receptor M5	IC50	=	1640.0	nM	5.79	Binding affinity to human muscarinic M5 receptor expressed in insect Sf9 cells	16038549
Muscarinic acetylcholine receptor M2	IC50	=	1780.0	nM	5.75	Binding affinity to human muscarinic M2 receptor expressed in insect Sf9 cells	16038549
Muscarinic acetylcholine receptor M1	IC50	=	2030.0	nM	5.69	Binding affinity to human muscarinic M1 receptor expressed in insect Sf9 cells	16038549

Literature References

PubMed	DOI	Target Context	# Activities
16038549	10.1021/np050091j	Muscarinic acetylcholine receptor M3	2
16038549	10.1021/np050091j	Muscarinic acetylcholine receptor M1	2
16038549	10.1021/np050091j	Muscarinic acetylcholine receptor M2	2
16038549	10.1021/np050091j	Muscarinic acetylcholine receptor M4	2
16038549	10.1021/np050091j	Muscarinic acetylcholine receptor M5	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
18579783	10.1073/pnas.0802982105	Unchecked	1
18579783	10.1073/pnas.0802982105	Huh-7	1

Data from ChEMBL 36 via Core Engine