Compound Detail

CHEMBL5206556

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COc1ccc(CN2CC[C@]34OC[C@H](C(C)C)N3C(=O)CC[C@@H]4C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5206556
Phase	Preclinical
Structure Type	MOL
InChI Key	YLBHJBBTUJVMCK-YFVAEKQCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.5

MW (Da)

2.89

ALogP

HBA

HBD

42.0

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Type II NADH:quinone oxidoreductase Ndh CHEMBL5169228	IC50	6.7	6.375	200.0	2
Type II NADH:quinone oxidoreductase NdhA CHEMBL5169229	IC50	5.63	5.63	2340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Type II NADH:quinone oxidoreductase Ndh	IC50	=	200.0	nM	6.7	Inhibition of Mycobacterium tuberculosis recombinant type II NADH dehydrogenase ...	36473699
Type II NADH:quinone oxidoreductase Ndh	IC50	=	890.0	nM	6.05	Inhibition of Mycobacterium smegmatis MC2 155 recombinant type II NADH dehydroge...	36473699
Type II NADH:quinone oxidoreductase NdhA	IC50	=	2340.0	nM	5.63	Inhibition of Mycobacterium smegmatis MC2 155 recombinant ndhA assessed as rate ...	36473699

PubMed	DOI	Target Context	# Activities
36473699	10.1021/acs.jmedchem.2c01493	Mycobacterium tuberculosis	2
36473699	10.1021/acs.jmedchem.2c01493	Type II NADH:quinone oxidoreductase Ndh	2
36473699	10.1021/acs.jmedchem.2c01493	Type II NADH:quinone oxidoreductase NdhA	1
36473699	10.1021/acs.jmedchem.2c01493	No relevant target	1

Data from ChEMBL 36 via Core Engine