Compound Detail

CHEMBL381049

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c1ccc(CNc2ccsc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL381049
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVVCUVYHNAOYCY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

4.32

ALogP

HBA

HBD

94.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.66

IC50 2 meas. best 7.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-431 CHEMBL614069	EC50	7.66	7.66	22.0	1
NCI/ADR-RES CHEMBL613829	EC50	7.34	7.34	46.0	1
Tubulin CHEMBL2095182	IC50	7.12	6.24	75.0	2

Parameter	Value	Units	Species
AUC	41560.92	ng.hr.mL-1	Mus musculus
Cmax	59200.0	nM	Mus musculus
T1/2	0.75	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-431	EC50	=	22.0	nM	7.66	Cell cycle arrest in A431 cells by accumulation at G2/M phase	16377187
NCI/ADR-RES	EC50	=	46.0	nM	7.34	Cell cycle arrest in NCI/ADR (MDR) cells by accumulation at G2/M phase	16377187
Tubulin	IC50	=	75.0	nM	7.12	Displacement of [3H]colchicine from tubulin at 65 nM	16377187
Tubulin	IC50	=	4400.0	nM	5.36	Inhibition of tubulin polymerization	16377187

PubMed	DOI	Target Context	# Activities
16377187	10.1016/j.bmcl.2005.11.094	Mus musculus	3
16377187	10.1016/j.bmcl.2005.11.094	Tubulin	2
16377187	10.1016/j.bmcl.2005.11.094	NCI/ADR-RES	1
16377187	10.1016/j.bmcl.2005.11.094	A-431	1

Data from ChEMBL 36 via Core Engine