Compound Detail

CHEMBL499036

MYCALAMIDE B

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C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@@H](CO)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL499036
Name	MYCALAMIDE B
Phase	Preclinical
Structure Type	MOL
InChI Key	AAABMNXUOFPYQK-GRMLSQNXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.6

MW (Da)

0.71

ALogP

HBA

HBD

134.2

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	8.89	8.89	1.3	1
SH-SY5Y CHEMBL614910	IC50	8.19	8.19	6.4	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.03	8.03	9.3	1
LLC-PK1 CHEMBL614577	IC50	7.71	7.71	19.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	1.3	nM	8.89	Cytotoxicity against mouse P388 cells after 96 hrs by MTT assay	10843597
SH-SY5Y	IC50	=	6.42	nM	8.19	Cytotoxicity against human SH-SY5Y cells after 96 hrs by MTT assay	10843597
NON-PROTEIN TARGET	IC50	=	9.3	nM	8.03	Cytotoxicity against human H441 cells after 96 hrs by MTT assay	10843597
LLC-PK1	IC50	=	19.43	nM	7.71	Cytotoxicity against pig LLC-PK1 cells after 96 hrs by MTT assay	10843597

PubMed	DOI	Target Context	# Activities
10843597	10.1021/np9904511	P388	1
10843597	10.1021/np9904511	LLC-PK1	1
10843597	10.1021/np9904511	NON-PROTEIN TARGET	1
10843597	10.1021/np9904511	SH-SY5Y	1

Data from ChEMBL 36 via Core Engine