Compound Detail

CHEMBL3585866

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O=C(Nc1scnc1-c1nc2ccccc2[nH]1)NC1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3585866
Phase	Preclinical
Structure Type	MOL
InChI Key	OJRXRGXLOGKLJB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

299.4

MW (Da)

2.97

ALogP

HBA

HBD

82.7

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.37	6.37	430.0	1
HepG2 CHEMBL395	IC50	6.1	6.1	790.0	1
A549 CHEMBL392	IC50	5.99	5.99	1020.0	1
HUVEC CHEMBL613979	IC50	5.91	5.91	1230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	430.0	nM	6.37	Cytotoxicity against human HCT116 cells assessed as inhibition of cell prolifera...	25936258
HepG2	IC50	=	790.0	nM	6.1	Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat...	25936258
A549	IC50	=	1020.0	nM	5.99	Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati...	25936258
HUVEC	IC50	=	1230.0	nM	5.91	Cytotoxicity against HUVEC assessed as inhibition of cell proliferation rate aft...	25936258

PubMed	DOI	Target Context	# Activities
25936258	10.1016/j.bmc.2015.03.085	HUVEC	4
25936258	10.1016/j.bmc.2015.03.085	HCT-116	1
25936258	10.1016/j.bmc.2015.03.085	HepG2	1
25936258	10.1016/j.bmc.2015.03.085	A549	1
25936258	10.1016/j.bmc.2015.03.085	Thoracic aorta	1
25936258	10.1016/j.bmc.2015.03.085	Unchecked	1
25936258	10.1016/j.bmc.2015.03.085	Tubulin	1

Data from ChEMBL 36 via Core Engine