Compound Detail

CHEMBL4761168

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COc1cc(Cc2nnc(S)n2/N=C\c2cccc(Cl)c2Cl)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4761168
Phase	Preclinical
Structure Type	MOL
InChI Key	UIIQTKRZMOZGAC-YVNNLAQVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.4

MW (Da)

4.37

ALogP

HBA

HBD

70.8

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tubulin CHEMBL2095182	IC50	6.77	6.77	170.0	1
MCF7 CHEMBL387	IC50	5.48	5.48	3330.0	1
HT-29 CHEMBL384	IC50	5.37	5.37	4250.0	1
A549 CHEMBL392	IC50	5.01	5.01	9710.0	1
HT-1080 CHEMBL614580	IC50	4.9	4.9	12480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tubulin	IC50	=	170.0	nM	6.77	Inhibition of tubulin polymerization (unknown origin) incubated for 1 hr by fluo...	33479639
MCF7	IC50	=	3330.0	nM	5.48	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	33479639
HT-29	IC50	=	4250.0	nM	5.37	Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i...	33479639
A549	IC50	=	9710.0	nM	5.01	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	33479639
HT-1080	IC50	=	12480.0	nM	4.9	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	33479639

PubMed	DOI	Target Context	# Activities
33479639	10.1039/c9md00458k	Tubulin	1
33479639	10.1039/c9md00458k	HT-1080	1
33479639	10.1039/c9md00458k	HT-29	1
33479639	10.1039/c9md00458k	MCF7	1
33479639	10.1039/c9md00458k	A549	1

Data from ChEMBL 36 via Core Engine