Compound Detail

CHEMBL4451738

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1ccccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4451738
Phase	Preclinical
Structure Type	MOL
InChI Key	KDMDRMHBKGQDHN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.2

MW (Da)

5.36

ALogP

HBA

HBD

59.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	6.04	6.04	912.0	1
Unchecked CHEMBL612545	IC50	6.01	6.01	973.0	1
HT-29 CHEMBL384	IC50	5.69	5.69	2030.0	1
518A2 CHEMBL4483222	IC50	5.0	5.0	9910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	912.0	nM	6.04	Antiproliferative activity against human A2780 cells after 72 hrs by SRB assay	30503940
Unchecked	IC50	=	973.0	nM	6.01	Antiproliferative activity against human A2780cis cells after 72 hrs by SRB assa...	30503940
HT-29	IC50	=	2030.0	nM	5.69	Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay	30503940
518A2	IC50	=	9910.0	nM	5.0	Antiproliferative activity against human 518A2 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