Compound Detail

CHEMBL5542380

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COc1cc2c(cc1O)CCNC21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5542380
Phase	Preclinical
Structure Type	MOL
InChI Key	BGFXHQYUWCGGLL-ZBOGUQOBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

770.9

MW (Da)

3.99

ALogP

HBA

HBD

172.3

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

Natural Product First in Class Prodrug

IC50 5 meas. best 10.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	10.47	10.47	0.0	1
HCT-116 CHEMBL394	IC50	9.4	9.4	0.4	1
DU-145 CHEMBL613508	IC50	9.18	9.18	0.7	1
QG-56 CHEMBL612268	IC50	8.74	8.74	1.8	1
BC CHEMBL613535	IC50	8.6	8.6	2.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	0.034	nM	10.47	Cytotoxicity against human KB cells assessed as inhibition of cell growth	38181652
HCT-116	IC50	=	0.4	nM	9.4	Antiproliferative activity against human HCT-116 cells assessed as reduction in ...	38181652
DU-145	IC50	=	0.66	nM	9.18	Cytotoxicity against human DU-145 cells assessed as cell growth inhibition measu...	38181652
QG-56	IC50	=	1.8	nM	8.74	Cytotoxicity against human QG-56 cells assessed as reduction in cell growth incu...	38181652
BC	IC50	=	2.5	nM	8.6	Cytotoxicity against human BC cells assessed as inhibition of cell growth	38181652

PubMed	DOI	Target Context	# Activities
38181652	10.1016/j.ejmech.2023.116081	BC	1
38181652	10.1016/j.ejmech.2023.116081	HCT-116	1
38181652	10.1016/j.ejmech.2023.116081	KB	1
38181652	10.1016/j.ejmech.2023.116081	QG-56	1
38181652	10.1016/j.ejmech.2023.116081	DU-145	1

Data from ChEMBL 36 via Core Engine