Compound Detail

CHEMBL205786

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Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@@H]2c1cccc(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL205786
Phase	Preclinical
Structure Type	MOL
InChI Key	HPVCRUIDFODATB-LJQANCHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.4

MW (Da)

3.64

ALogP

HBA

HBD

43.8

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 17 meas. best 6.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kinesin-like protein KIF11 CHEMBL4581	IC50	6.98	6.98	104.0	2
A2780 CHEMBL614004	IC50	6.67	6.6233	215.0	3
PC-3 CHEMBL390	IC50	6.65	6.65	223.0	1
HCT-116 CHEMBL394	IC50	6.59	6.59	259.0	1
M109 CHEMBL614073	IC50	6.59	6.59	259.0	1
SHP77 CHEMBL612569	IC50	6.58	6.58	261.0	1
CCRF-CEM CHEMBL382	IC50	6.55	6.55	282.0	1
MDA-MB-468 CHEMBL614335	IC50	6.46	6.46	350.0	1
NCI-H446 CHEMBL612440	IC50	6.44	6.44	360.0	1
P388 CHEMBL389	IC50	6.34	6.34	460.0	1
SW-620 CHEMBL612262	IC50	6.33	6.33	466.0	1
MDA-MB-231 CHEMBL400	IC50	6.32	6.32	480.0	1
DU-145 CHEMBL613508	IC50	6.32	6.32	484.0	1
LNCaP CHEMBL612518	IC50	6.09	6.09	807.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kinesin-like protein KIF11	IC50	=	104.0	nM	6.98	Inhibition of KSP	17095225
Kinesin-like protein KIF11	IC50	=	104.0	nM	6.98	Inhibition of Eg5 by ATPase assay	16458511
A2780	IC50	=	215.0	nM	6.67	Antiproliferative activity against human A2780-TAXR cells	16458511
PC-3	IC50	=	223.0	nM	6.65	Antiproliferative activity against human PC3 cells	16458511
A2780	IC50	=	234.0	nM	6.63	Antiproliferative activity against human A2780 cells	16458511
HCT-116	IC50	=	259.0	nM	6.59	Antiproliferative activity against human HCT116 cells	16458511
M109	IC50	=	259.0	nM	6.59	Antiproliferative activity against mouse M109 cells	16458511
SHP77	IC50	=	261.0	nM	6.58	Antiproliferative activity against human SHP77 cells	16458511
A2780	IC50	=	267.0	nM	6.57	Antiproliferative activity against human A2780S cells	16458511
CCRF-CEM	IC50	=	282.0	nM	6.55	Antiproliferative activity against human CCRF-CEM cells	16458511
MDA-MB-468	IC50	=	350.0	nM	6.46	Antiproliferative activity against human MDA-MB-468 cells	16458511
NCI-H446	IC50	=	360.0	nM	6.44	Antiproliferative activity against human NCI-H446 cells	16458511
P388	IC50	=	460.0	nM	6.34	Antiproliferative activity against mouse P388 cells	16458511
SW-620	IC50	=	466.0	nM	6.33	Antiproliferative activity against human SW620 cells	16458511
MDA-MB-231	IC50	=	480.0	nM	6.32	Antiproliferative activity against human MDA-MB-231 cells	16458511
DU-145	IC50	=	484.0	nM	6.32	Antiproliferative activity against human Du145 cells	16458511
LNCaP	IC50	=	807.0	nM	6.09	Antiproliferative activity against human LNCaP cells	16458511

PubMed	DOI	Target Context	# Activities
16458511	10.1016/j.bmcl.2006.01.056	A2780	11
16458511	10.1016/j.bmcl.2006.01.056	Kinesin-like protein KIF11	1
16458511	10.1016/j.bmcl.2006.01.056	MDA-MB-468	1
16458511	10.1016/j.bmcl.2006.01.056	NCI-H446	1
16458511	10.1016/j.bmcl.2006.01.056	PC-3	1
16458511	10.1016/j.bmcl.2006.01.056	SHP77	1
16458511	10.1016/j.bmcl.2006.01.056	LNCaP	1
16458511	10.1016/j.bmcl.2006.01.056	HCT-116	1
16458511	10.1016/j.bmcl.2006.01.056	MDA-MB-231	1
16458511	10.1016/j.bmcl.2006.01.056	DU-145	1
16458511	10.1016/j.bmcl.2006.01.056	CCRF-CEM	1
16458511	10.1016/j.bmcl.2006.01.056	M109	1
16458511	10.1016/j.bmcl.2006.01.056	P388	1
16458511	10.1016/j.bmcl.2006.01.056	SW-620	1
17095225	10.1016/j.bmcl.2006.10.083	Kinesin-like protein KIF11	1

Data from ChEMBL 36 via Core Engine