Compound Detail

CHEMBL4558563

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N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1ccc(C#N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4558563
Phase	Preclinical
Structure Type	MOL
InChI Key	FINJHAQGTBPEME-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.8

MW (Da)

4.58

ALogP

HBA

HBD

82.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
518A2 CHEMBL4483222	IC50	6.12	6.12	753.0	1
Unchecked CHEMBL612545	IC50	5.85	5.85	1412.0	1
A2780 CHEMBL614004	IC50	5.84	5.84	1439.0	1
HT-29 CHEMBL384	IC50	5.8	5.8	1590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
518A2	IC50	=	753.0	nM	6.12	Antiproliferative activity against human 518A2 cells after 72 hrs by MTT assay	30503940
Unchecked	IC50	=	1412.0	nM	5.85	Antiproliferative activity against human A2780cis cells after 72 hrs by SRB assa...	30503940
A2780	IC50	=	1439.0	nM	5.84	Antiproliferative activity against human A2780 cells after 72 hrs by SRB assay	30503940
HT-29	IC50	=	1590.0	nM	5.8	Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay	30503940

PubMed	DOI	Target Context	# Activities
30503940	10.1016/j.ejmech.2018.11.055	518A2	2
30503940	10.1016/j.ejmech.2018.11.055	HT-29	1
30503940	10.1016/j.ejmech.2018.11.055	A2780	1
30503940	10.1016/j.ejmech.2018.11.055	Unchecked	1

Data from ChEMBL 36 via Core Engine