Compound Detail

CHEMBL2205254

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COc1cc(/C=C\c2cc3ccccc3s2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2205254
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCDBCYWQRBDFOL-HJWRWDBZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.4

MW (Da)

5.10

ALogP

HBA

HBD

27.7

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.12

EC50 2 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RL CHEMBL2366175	IC50	8.12	8.12	7.6	1
MIA PaCa-2 CHEMBL614725	IC50	8.11	8.11	7.8	1
A2780 CHEMBL614004	IC50	8.1	8.1	7.9	1
MES-SA CHEMBL614343	IC50	7.89	7.89	13.0	1
HaCaT CHEMBL614392	IC50	7.8	7.8	16.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.77	7.77	17.0	1
MES-SA/Dx5 CHEMBL613827	IC50	7.72	7.72	19.0	1
Unchecked CHEMBL612545	EC50	7.1	7.1	80.0	1
Tubulin CHEMBL2095182	EC50	5.58	5.58	2600.0	1
Unchecked CHEMBL612545	IC50	5.58	5.58	2600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RL	IC50	=	7.6	nM	8.12	Antiproliferative activity against human RL cells assessed as reduction in cell ...	33618157
MIA PaCa-2	IC50	=	7.8	nM	8.11	Antiproliferative activity against human MIA PaCa-2 cells assessed as reduction ...	33618157
A2780	IC50	=	7.9	nM	8.1	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	33618157
MES-SA	IC50	=	13.0	nM	7.89	Antiproliferative activity against human MES-SA cells after 72 hrs by resazurin ...	26602281
HaCaT	IC50	=	16.0	nM	7.8	Antiproliferative activity against human HaCaT cells assessed as cell viability ...	23063401
NON-PROTEIN TARGET	IC50	=	17.0	nM	7.77	Antiproliferative activity against human IC8 cells after 72 hrs by MTT assay	26602281
MES-SA/Dx5	IC50	=	19.0	nM	7.72	Antiproliferative activity against multidrug-resistant human MES-SA/Dx5 cells as...	33618157
Unchecked	EC50	=	80.0	nM	7.1	Inhibition of sheep brain tubulin polymerization incubated at 37 degC for 10 min...	26602281
Tubulin	EC50	=	2600.0	nM	5.58	Inhibition of Tubulin polymerization in human HeLa cells assessed as decrease in...	26602281
Unchecked	IC50	=	2600.0	nM	5.58	Inhibition of sheep brain tubulin assembly compound incubated for 10 mins at 37 ...	23063401

PubMed	DOI	Target Context	# Activities
23063401	10.1016/j.bmcl.2012.09.047	Unchecked	6
23063401	10.1016/j.bmcl.2012.09.047	HaCaT	5
23063401	10.1016/j.bmcl.2012.09.047	Molecular identity unknown	1
26602281	10.1016/j.bmcl.2015.11.010	Unchecked	1
26602281	10.1016/j.bmcl.2015.11.010	MES-SA	1
26602281	10.1016/j.bmcl.2015.11.010	NON-PROTEIN TARGET	1
26602281	10.1016/j.bmcl.2015.11.010	Tubulin	1
33618157	10.1016/j.ejmech.2021.113275	MES-SA/Dx5	1
33618157	10.1016/j.ejmech.2021.113275	RL	1
33618157	10.1016/j.ejmech.2021.113275	A2780	1
33618157	10.1016/j.ejmech.2021.113275	MIA PaCa-2	1

Data from ChEMBL 36 via Core Engine