Compound Detail

CHEMBL595929

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CC1(C)CC(NC(=S)Nc2cccc(C#N)c2)c2cc(F)ccc2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL595929
Phase	Preclinical
Structure Type	MOL
InChI Key	SVXRPXPNIGGEQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.4

MW (Da)

4.29

ALogP

HBA

HBD

57.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.52

EC50 1 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.58	5.58	2600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.52	4.5	30000.0	2
B16-F10 CHEMBL612656	IC50	4.46	4.46	35000.0	1
T98G CHEMBL614775	IC50	4.41	4.41	39000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	2600.0	nM	5.58	Channel opening activity at KATP channel in Wistar rat endothelium-denuded aorti...	19822435
NON-PROTEIN TARGET	IC50	=	30000.0	nM	4.52	Growth inhibition of human U373 cells after 72 hrs by MTT assay	22809560
NON-PROTEIN TARGET	IC50	=	33000.0	nM	4.48	Growth inhibition of human Hs683 cells after 72 hrs by MTT assay	22809560
B16-F10	IC50	=	35000.0	nM	4.46	Growth inhibition of mouse B16F10 cells after 72 hrs by MTT assay	22809560
T98G	IC50	=	39000.0	nM	4.41	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	T98G	2
22809560	10.1016/j.ejmech.2012.06.050	NON-PROTEIN TARGET	2
22809560	10.1016/j.ejmech.2012.06.050	Unchecked	1
22809560	10.1016/j.ejmech.2012.06.050	Hs 683	1
22809560	10.1016/j.ejmech.2012.06.050	B16-F10	1

Data from ChEMBL 36 via Core Engine