Compound Detail

CHEMBL4583999

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CCCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4583999
Phase	Preclinical
Structure Type	MOL
InChI Key	OPHKUQZVJLYVDX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.6

MW (Da)

5.59

ALogP

HBA

HBD

37.4

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
4T1 CHEMBL612589	IC50	5.72	5.72	1900.0	1
CT26.WT CHEMBL4513123	IC50	4.81	4.81	15400.0	1
BHK-21 CHEMBL614527	IC50	4.5	4.5	31800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
4T1	IC50	=	1900.0	nM	5.72	Cytotoxicity against mouse 4T1 cells after 72 hrs by MTT assay	30654237
CT26.WT	IC50	=	15400.0	nM	4.81	Cytotoxicity against mouse CT26.WT cells after 72 hrs by MTT assay	30654237
BHK-21	IC50	=	31800.0	nM	4.5	Cytotoxicity against BHK21 cells after 72 hrs by MTT assay	30654237

PubMed	DOI	Target Context	# Activities
30654237	10.1016/j.ejmech.2019.01.001	Unchecked	2
30654237	10.1016/j.ejmech.2019.01.001	4T1	1
30654237	10.1016/j.ejmech.2019.01.001	CT26.WT	1
30654237	10.1016/j.ejmech.2019.01.001	BHK-21	1

Data from ChEMBL 36 via Core Engine