Compound Detail

CHEMBL252370

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CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL252370
Phase	Preclinical
Structure Type	MOL
InChI Key	FQKHRMZPORXQSR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.6

MW (Da)

5.28

ALogP

HBA

HBD

98.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.3

Kd 2 meas. best 6.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
THLE-2 CHEMBL4296500	IC50	8.3	8.3	5.0	1
Heat shock protein HSP90 CHEMBL2095165	IC50	8.22	8.22	6.0	1
Unchecked CHEMBL612545	IC50	8.22	8.22	6.0	1
HepG2 CHEMBL395	IC50	7.96	7.96	11.0	1
A549 CHEMBL392	IC50	7.75	7.75	18.0	1
MCF7 CHEMBL387	IC50	7.68	7.68	21.0	1
NIH3T3 CHEMBL614822	IC50	7.66	7.66	22.0	1
BEAS-2B CHEMBL4296403	IC50	7.18	7.18	66.0	1
BV-2 CHEMBL614781	IC50	7.08	7.08	84.0	1
RAW264.7 CHEMBL612557	IC50	6.9	6.9	125.0	1
Heat shock protein HSP90 CHEMBL2095165	Kd	6.59	6.59	255.0	1
Unchecked CHEMBL612545	Kd	6.59	6.59	257.0	1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	IC50	4.92	4.92	11900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
THLE-2	IC50	=	5.0	nM	8.3	Cytotoxicity against human THLE-2 cell assessed as inhibition of cell growth aft...	35298171
Heat shock protein HSP90	IC50	=	6.0	nM	8.22	Displacement of fluorescent labelled VER-00051001 from human Hsp90-beta by FP as...	18020435
Unchecked	IC50	=	6.0	nM	8.22	Inhibition of HSP90	20206418
HepG2	IC50	=	11.0	nM	7.96	Cytotoxicity against human HepG2 cell assessed as inhibition of cell growth afte...	35298171
A549	IC50	=	18.0	nM	7.75	Cytotoxicity against human A549 cell assessed as inhibition of cell growth after...	35298171
MCF7	IC50	=	21.0	nM	7.68	Cytotoxicity against human MCF7 cell assessed as inhibition of cell growth after...	35298171
NIH3T3	IC50	=	22.0	nM	7.66	Cytotoxicity against mouse NIH3T3 cell assessed as inhibition of cell growth aft...	35298171
BEAS-2B	IC50	=	66.0	nM	7.18	Cytotoxicity against human BEAS-2B cell assessed as inhibition of cell growth af...	35298171
BV-2	IC50	=	84.0	nM	7.08	Cytotoxicity against mouse BV-2 cell assessed as inhibition of cell growth after...	35298171
RAW264.7	IC50	=	125.0	nM	6.9	Cytotoxicity against mouse RAW264.7 cell assessed as inhibition of cell growth a...	35298171
Unchecked	Kd	=	257.0	nM	6.59	Binding affinity to recombinant Candida albicans Hsp90 NBD expressed in Escheric...	35298171
Heat shock protein HSP90	Kd	=	255.0	nM	6.59	Binding affinity to human Hsp90 expressed in Escherichia coli by SPR assay	35298171
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	IC50	=	11900.0	nM	4.92	Inhibition of PDHK1 (unknown origin)	25383915

PubMed	DOI	Target Context	# Activities
35298171	10.1021/acs.jmedchem.1c01991	Candida albicans	6
18020435	10.1021/jm701018h	Heat shock protein HSP90	1
18020435	10.1021/jm701018h	HCT-116	1
20206418	10.1016/j.ejmech.2010.01.016	Unchecked	1
25383915	10.1021/jm5010144	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial	1
35298171	10.1021/acs.jmedchem.1c01991	A549	1
35298171	10.1021/acs.jmedchem.1c01991	MCF7	1
35298171	10.1021/acs.jmedchem.1c01991	HepG2	1
35298171	10.1021/acs.jmedchem.1c01991	THLE-2	1
35298171	10.1021/acs.jmedchem.1c01991	BEAS-2B	1
35298171	10.1021/acs.jmedchem.1c01991	NIH3T3	1
35298171	10.1021/acs.jmedchem.1c01991	RAW264.7	1
35298171	10.1021/acs.jmedchem.1c01991	BV-2	1
35298171	10.1021/acs.jmedchem.1c01991	Unchecked	1
35298171	10.1021/acs.jmedchem.1c01991	Heat shock protein HSP90	1

Data from ChEMBL 36 via Core Engine