Compound Detail

CHEMBL2022434

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COc1ccc2c(c1N)CCC=C2c1cc(OC)c(OC)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2022434
Phase	Preclinical
Structure Type	MOL
InChI Key	MKAJNQGWJAFIBW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.4

MW (Da)

3.68

ALogP

HBA

HBD

62.9

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tubulin CHEMBL2094134	IC50	6.21	6.21	620.0	1
Unchecked CHEMBL612545	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tubulin	IC50	=	620.0	nM	6.21	Inhibition of bovine brain tubulin polymerization preincubated for 15 mins by sp...	26852340
Unchecked	IC50	=	2100.0	nM	5.68	Inhibition of sheep brain tubulin polymerization using DAPI by fluorescence assa...	22449653

PubMed	DOI	Target Context	# Activities
26852340	10.1016/j.bmc.2016.01.007	Tubulin	3
26852340	10.1016/j.bmc.2016.01.007	NON-PROTEIN TARGET	2
22449653	10.1016/j.ejmech.2012.03.001	Unchecked	1
22449653	10.1016/j.ejmech.2012.03.001	K562	1
22449653	10.1016/j.ejmech.2012.03.001	MDA-MB-231	1
22449653	10.1016/j.ejmech.2012.03.001	NON-PROTEIN TARGET	1
22449653	10.1016/j.ejmech.2012.03.001	HCT-116	1
26852340	10.1016/j.bmc.2016.01.007	NCI-H460	1
26852340	10.1016/j.bmc.2016.01.007	No relevant target	1
37804769	10.1016/j.ejmech.2023.115844	HCT-116	1

Data from ChEMBL 36 via Core Engine