Compound Detail

CHEMBL1450615

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Cc1ccccc1OCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C.[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1450615
Phase	Preclinical
Structure Type	MOL
InChI Key	QHXMRHJAZZIQTP-UHFFFAOYSA-M
Parent Compound	CHEMBL1620899
Active Moiety	CHEMBL1620899

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

449.6

MW (Da)

5.36

ALogP

HBA

HBD

44.3

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H37ClN2O3
MW	485.07
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-0.04

Activity Summary

IC50 12 meas. best 5.82

EC50 5 meas. best 6.37

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.37	6.1	429.0	4
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.12	6.12	767.0	1
Unchecked CHEMBL612545	IC50	5.82	4.8629	1520.0	7
Candida albicans CHEMBL366	IC50	5.01	5.01	9800.0	3
X-box-binding protein 1 CHEMBL1741176	IC50	5.0	5.0	10000.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.53	4.53	29500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	429.0	nM	6.37	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	EC50	=	684.0	nM	6.17	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	EC50	=	693.0	nM	6.16	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	767.0	nM	6.12	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	IC50	=	1520.0	nM	5.82	PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity...	-
Unchecked	IC50	=	1950.0	nM	5.71	PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI...	-
Unchecked	EC50	=	2000.0	nM	5.7	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	IC50	=	3738.0	nM	5.43	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Candida albicans	IC50	=	9800.0	nM	5.01	Antibiofilm activity against fluconazole-resistant Candida albicans 29E clinical...	28051303
Candida albicans	IC50	=	9800.0	nM	5.01	Antibiofilm activity against Candida albicans CAF2-1 after 48 hrs by Alamar blue...	28051303
Candida albicans	IC50	=	9800.0	nM	5.01	Antibiofilm activity against Candida albicans SC5314 after 48 hrs by Alamar blue...	28051303
X-box-binding protein 1	IC50	=	10000.0	nM	5.0	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Unchecked	IC50	=	22500.0	nM	4.65	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Apoptotic protease-activating factor 1	IC50	=	29500.0	nM	4.53	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	IC50	=	65630.0	nM	4.18	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-
Unchecked	IC50	=	71010.0	nM	4.15	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	80090.0	nM	4.1	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-

Literature References

PubMed	DOI	Target Context	# Activities
28051303	10.1021/acs.jmedchem.6b01203	Candida albicans	3
-	10.6019/EOS300108	HepG2	1

Data from ChEMBL 36 via Core Engine