Compound Detail

CHEMBL1358722

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C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1358722
Phase	Preclinical
Structure Type	MOL
InChI Key	YPHMISFOHDHNIV-LUTQBAROSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

281.4

MW (Da)

1.04

ALogP

HBA

HBD

83.5

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 7 meas. best 9.0

IC50 5 meas. best 6.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	9.0	7.6	1.0	2
Unchecked CHEMBL612545	IC50	6.51	6.43	309.0	2
Vero CHEMBL391	IC50	6.37	6.37	430.0	1
Large ribosomal subunit protein eL19A CHEMBL1741172	EC50	6.24	6.24	570.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	6.18	6.18	660.0	1
BJ CHEMBL614358	EC50	6.15	6.1	708.0	3
COUP transcription factor 2 CHEMBL1961790	IC50	5.99	5.99	1032.0	1
Jurkat CHEMBL397	IC50	5.17	5.17	6810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1.0	nM	9.0	PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of...	-
Unchecked	IC50	=	309.0	nM	6.51	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both...	-
Vero	IC50	=	430.0	nM	6.37	PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi...	-
Unchecked	IC50	=	450.0	nM	6.35	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot...	-
Large ribosomal subunit protein eL19A	EC50	=	570.0	nM	6.24	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-
Unchecked	EC50	=	637.0	nM	6.2	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Heat shock factor protein 1	EC50	=	660.0	nM	6.18	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
BJ	EC50	=	708.0	nM	6.15	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
BJ	EC50	=	728.0	nM	6.14	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	973.0	nM	6.01	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
COUP transcription factor 2	IC50	=	1032.0	nM	5.99	PubChem BioAssay. Luminescence-based cell-based high throughput dose response as...	-
Jurkat	IC50	=	6810.0	nM	5.17	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b...	-

Data from ChEMBL 36 via Core Engine