Compound Detail

CHEMBL5201475

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COc1cc2c(cc1O)CCC[C@]21SC2C3=C(C4OCOC4=C(C)C3OC(C)=O)[C@@H](COC1=O)N1[C@@H](C#N)[C@@H]3Cc4cc(C)c(OC)c(O)c4[C@H]([C@H]21)N3C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5201475
Phase	Preclinical
Structure Type	MOL
InChI Key	GCKADCHHHHAWEV-JXYNDGDBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

757.9

MW (Da)

4.06

ALogP

HBA

HBD

160.2

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
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
Unchecked CHEMBL612545	IC50	8.32	8.32	4.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	0.4	nM	9.4	Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu...	33333398
DU-145	IC50	=	0.66	nM	9.18	Cytotoxicity against human DU-145 cells assessed as cell growth inhibition incub...	33333398
QG-56	IC50	=	1.8	nM	8.74	Cytotoxicity against human QG-56 cells assessed as cell growth inhibition incuba...	33333398
Unchecked	IC50	=	4.83	nM	8.32	Cytotoxicity against human U373 MG cells assessed as cell growth inhibition incu...	33333398

PubMed	DOI	Target Context	# Activities
33333398	10.1016/j.ejmech.2020.113092	Unchecked	1
33333398	10.1016/j.ejmech.2020.113092	HCT-116	1
33333398	10.1016/j.ejmech.2020.113092	QG-56	1
33333398	10.1016/j.ejmech.2020.113092	DU-145	1

Data from ChEMBL 36 via Core Engine