Compound Detail

CHEMBL4586349

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N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1cccc(Br)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4586349
Phase	Preclinical
Structure Type	MOL
InChI Key	OKHUXAKHIQOUKK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.7

MW (Da)

5.47

ALogP

HBA

HBD

59.0

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	6.81	6.81	155.0	1
Unchecked CHEMBL612545	IC50	6.78	6.78	166.0	1
518A2 CHEMBL4483222	IC50	6.64	6.64	229.0	1
HT-29 CHEMBL384	IC50	6.61	6.61	245.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	155.0	nM	6.81	Antiproliferative activity against human A2780 cells after 72 hrs by SRB assay	30503940
Unchecked	IC50	=	166.0	nM	6.78	Antiproliferative activity against human A2780cis cells after 72 hrs by SRB assa...	30503940
518A2	IC50	=	229.0	nM	6.64	Antiproliferative activity against human 518A2 cells after 72 hrs by MTT assay	30503940
HT-29	IC50	=	245.0	nM	6.61	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