Compound Detail

CHEMBL5594904

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5594904
Phase	Preclinical
Structure Type	MOL
InChI Key	UEQLNMFCUDTABD-GMJGJGMMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

856.9

MW (Da)

-2.49

ALogP

HBA

HBD

359.2

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.72

Kd 1 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Signal transducer and activator of transcription 3 CHEMBL4026	Kd	6.82	6.82	150.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	6.72	6.64	190.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Signal transducer and activator of transcription 3	Kd	=	150.0	nM	6.82	Binding affinity to STAT3 SH2 domain (unknown origin) assessed as dissociation c...	38008341
Signal transducer and activator of transcription 3	IC50	=	190.0	nM	6.72	Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag...	38008341
Signal transducer and activator of transcription 3	IC50	=	220.0	nM	6.66	Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag...	38008341
Signal transducer and activator of transcription 3	IC50	=	290.0	nM	6.54	Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tag...	38008341

PubMed	DOI	Target Context	# Activities
38008341	10.1016/j.bmcl.2023.129565	Signal transducer and activator of transcription 3	4

Data from ChEMBL 36 via Core Engine