Compound Detail

CHEMBL4163772

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CCN(CC)Cc1c(O)c2c3c(c1O)C(=O)C(C)(C)c1cc(O)c4c(C)cc(O)c(c4c1-3)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4163772
Phase	Preclinical
Structure Type	MOL
InChI Key	PYNOZKOJKMXLDE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.5

MW (Da)

4.50

ALogP

HBA

HBD

118.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.52	6.52	300.0	1
K562 CHEMBL385	IC50	6.4	6.4	400.0	1
HCT-116 CHEMBL394	IC50	6.3	6.13	500.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	300.0	nM	6.52	Antiproliferative activity against human K562/4 cells after 72 hrs by MTT assay	29137865
K562	IC50	=	400.0	nM	6.4	Antiproliferative activity against human K562 cells after 72 hrs by MTT assay	29137865
HCT-116	IC50	=	500.0	nM	6.3	Antiproliferative activity against p53 deficient human HCT116 cells after 72 hrs...	29137865
HCT-116	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	29137865

PubMed	DOI	Target Context	# Activities
29137865	10.1016/j.ejmech.2017.10.055	HCT-116	2
29137865	10.1016/j.ejmech.2017.10.055	K562	1
29137865	10.1016/j.ejmech.2017.10.055	Unchecked	1
29137865	10.1016/j.ejmech.2017.10.055	L1210	1
29137865	10.1016/j.ejmech.2017.10.055	CCRF-CEM	1
29137865	10.1016/j.ejmech.2017.10.055	HeLa	1

Data from ChEMBL 36 via Core Engine