Compound Detail

CHEMBL4214485

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COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccccc4)C[C@H]1C=N3)N=C[C@@H]1CC(c3ccccc3)=CN1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4214485
Phase	Preclinical
Structure Type	MOL
InChI Key	PIURGPKUGLSZOC-CONSDPRKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

680.8

MW (Da)

7.49

ALogP

HBA

HBD

102.3

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H226 CHEMBL614740	IC50	9.93	9.93	0.1	1
OVCAR-3 CHEMBL614213	IC50	9.9	9.9	0.1	1
NCI-N87 CHEMBL614197	IC50	9.82	9.82	0.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H226	IC50	=	0.117	nM	9.93	Antiproliferative activity against human NCI-H226 cells after 72 hrs by MTS assa...	29102228
OVCAR-3	IC50	=	0.126	nM	9.9	Antiproliferative activity against human OVCAR3 cells after 72 hrs by MTS assay	29102228
NCI-N87	IC50	=	0.152	nM	9.82	Antiproliferative activity against human NCI-N87 cells after 72 hrs by MTS assay	29102228

PubMed	DOI	Target Context	# Activities
29102228	10.1016/j.bmcl.2017.10.028	NCI-N87	1
29102228	10.1016/j.bmcl.2017.10.028	OVCAR-3	1
29102228	10.1016/j.bmcl.2017.10.028	HCT-116/VM46	1
29102228	10.1016/j.bmcl.2017.10.028	NCI-H226	1
29102228	10.1016/j.bmcl.2017.10.028	HCT-116	1

Data from ChEMBL 36 via Core Engine