Compound Detail

CHEMBL595242

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CC1(C)CC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c2cc(F)ccc2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL595242
Phase	Preclinical
Structure Type	MOL
InChI Key	YWZWRTAQMFMTSJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.4

MW (Da)

4.32

ALogP

HBA

HBD

76.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.52	5.52	3000.0	2
B16-F10 CHEMBL612656	IC50	5.4	5.4	4000.0	1
T98G CHEMBL614775	IC50	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	3000.0	nM	5.52	Growth inhibition of human U373 cells after 72 hrs by MTT assay	22809560
NON-PROTEIN TARGET	IC50	=	3000.0	nM	5.52	Growth inhibition of human Hs683 cells after 72 hrs by MTT assay	22809560
B16-F10	IC50	=	4000.0	nM	5.4	Growth inhibition of mouse B16F10 cells after 72 hrs by MTT assay	22809560
T98G	IC50	=	5000.0	nM	5.3	Growth inhibition of human T98G cells after 72 hrs by MTT assay	22809560

PubMed	DOI	Target Context	# Activities
19822435	10.1016/j.bmc.2009.09.041	Unchecked	3
22809560	10.1016/j.ejmech.2012.06.050	Unchecked	2
22809560	10.1016/j.ejmech.2012.06.050	NON-PROTEIN TARGET	2
22809560	10.1016/j.ejmech.2012.06.050	T98G	2
22809560	10.1016/j.ejmech.2012.06.050	Molecular identity unknown	1
22809560	10.1016/j.ejmech.2012.06.050	B16-F10	1
22809560	10.1016/j.ejmech.2012.06.050	Hs 683	1

Data from ChEMBL 36 via Core Engine