Compound Detail

CHEMBL4278671

Enter ChEMBL ID:

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

C[S+]([O-])CCCCNC(=S)Sc1ccc(Br)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4278671
Phase	Preclinical
Structure Type	MOL
InChI Key	VBNDGFRFQJIDAI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.4

MW (Da)

3.57

ALogP

HBA

HBD

35.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	5.21	5.21	6120.0	1
A549 CHEMBL392	IC50	5.09	5.09	8130.0	1
A-375 CHEMBL613859	IC50	4.79	4.79	16250.0	1
HCT-116 CHEMBL394	IC50	4.52	4.52	30220.0	1
HeLa CHEMBL399	IC50	4.31	4.31	48650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	6120.0	nM	5.21	Antiproliferative activity against human SMMC7721 cells after 72 hrs by CCK8 ass...	30282324
A549	IC50	=	8130.0	nM	5.09	Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay	30282324
A-375	IC50	=	16250.0	nM	4.79	Antiproliferative activity against human A375 cells after 72 hrs by CCK8 assay	30282324
HCT-116	IC50	=	30220.0	nM	4.52	Antiproliferative activity against human HCT116 cells after 72 hrs by CCK8 assay	30282324
HeLa	IC50	=	48650.0	nM	4.31	Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay	30282324

PubMed	DOI	Target Context	# Activities
30282324	10.1016/j.ejmech.2018.07.038	SMMC-7721	18
30282324	10.1016/j.ejmech.2018.07.038	A-375	3
30282324	10.1016/j.ejmech.2018.07.038	A549	1
30282324	10.1016/j.ejmech.2018.07.038	HCT-116	1
30282324	10.1016/j.ejmech.2018.07.038	HeLa	1

Data from ChEMBL 36 via Core Engine