Compound Detail

CHEMBL490034

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N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL490034
Phase	Preclinical
Structure Type	MOL
InChI Key	LBMAEBPZXXNKMZ-VIFPVBQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

219.2

MW (Da)

0.54

ALogP

HBA

HBD

91.1

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 5 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	5.72	5.72	1920.0	1
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase CHEMBL3217375	Kd	4.66	4.66	22000.0	1
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase CHEMBL3091270	Kd	4.62	4.53	24000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	1920.0	nM	5.72	Binding affinity to Escherichia coli BL21 (DE3) IspF at 10 degC in pH 7 sodium p...	19320487
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase	Kd	=	22000.0	nM	4.66	Binding affinity to Escherichia coli IspF at pH 7.4 measured by isothermal titra...	34298132
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase	Kd	=	24000.0	nM	4.62	Binding affinity to Burkholderia pseudomallei IspF at pH 8 measured by isotherma...	34298132
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase	Kd	=	36000.0	nM	4.44	Binding affinity to Burkholderia pseudomallei IspF at pH 7.4 measured by isother...	34298132

PubMed	DOI	Target Context	# Activities
34298132	10.1016/j.bmcl.2021.128273	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase	19
27624080	10.1016/j.bmcl.2016.09.001	Large neutral amino acids transporter small subunit 1	2
19320487	10.1021/jm801475n	Unchecked	1
19320487	10.1021/jm801475n	UDP-3-O-acyl-N-acetylglucosamine deacetylase	1

Data from ChEMBL 36 via Core Engine