Compound Detail

CHEMBL4875865

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CC1=C(C#N)C(O)=NC(=O)/C1=C\c1ccc(-c2ccccc2)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4875865
Phase	Preclinical
Structure Type	MOL
InChI Key	SNLNUUWCOAPJED-ZROIWOOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.3

MW (Da)

3.67

ALogP

HBA

HBD

86.6

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PEO1 CHEMBL4296485	IC50	7.0	5.85	100.0	3
Serine/threonine-protein kinase Nek6 CHEMBL4309	IC50	5.47	5.165	3400.0	2
MDA-MB-231 CHEMBL400	IC50	4.19	4.19	65000.0	1
NCI-H1299 CHEMBL612255	IC50	4.06	4.06	87800.0	1
HCT-15 CHEMBL612263	IC50	4.01	4.01	98500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PEO1	IC50	=	100.0	nM	7.0	Potentiation of cisplatin-induced cytotoxicity against human PEO1 cells assessed...	-
PEO1	IC50	=	640.0	nM	6.19	Potentiation of paclitaxel-induced cytotoxicity against human PEO1 cells assesse...	-
Serine/threonine-protein kinase Nek6	IC50	=	3400.0	nM	5.47	Inhibition of NEK6 (unknown origin) using ULight-p70 S6K peptide as substrate in...	-
Serine/threonine-protein kinase Nek6	IC50	=	13800.0	nM	4.86	Inhibition of NEK6 (unknown origin) by Off-chip mobility shift assay	-
PEO1	IC50	=	44000.0	nM	4.36	Cytotoxicity against human PEO1 cells assessed as inhibition of cell growth afte...	-
MDA-MB-231	IC50	=	65000.0	nM	4.19	Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt...	-
NCI-H1299	IC50	=	87800.0	nM	4.06	Cytotoxicity against human NCI-H1299 cells assessed as inhibition of cell growth...	-
HCT-15	IC50	=	98500.0	nM	4.01	Cytotoxicity against human HCT-15 cells assessed as inhibition of cell growth af...	-

Data from ChEMBL 36 via Core Engine