Compound Detail

CHEMBL4435920

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COc1c(Br)cc(C2C(C#N)=C(N)Oc3c2cc(Cl)c2ccccc32)cc1Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4435920
Phase	Preclinical
Structure Type	MOL
InChI Key	LMVLBCHMBMDOET-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

520.6

MW (Da)

6.24

ALogP

HBA

HBD

68.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
518A2 CHEMBL4483222	IC50	6.84	6.84	144.0	1
A2780 CHEMBL614004	IC50	6.8	6.8	160.0	1
Unchecked CHEMBL612545	IC50	6.78	6.78	168.0	1
HT-29 CHEMBL384	IC50	6.73	6.73	188.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
518A2	IC50	=	144.0	nM	6.84	Antiproliferative activity against human 518A2 cells after 72 hrs by MTT assay	30503940
A2780	IC50	=	160.0	nM	6.8	Antiproliferative activity against human A2780 cells after 72 hrs by SRB assay	30503940
Unchecked	IC50	=	168.0	nM	6.78	Antiproliferative activity against human A2780cis cells after 72 hrs by SRB assa...	30503940
HT-29	IC50	=	188.0	nM	6.73	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