Compound Detail

CHEMBL1369287

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NC1=NC[C@H](CC2CCCCC2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1369287
Phase	Preclinical
Structure Type	MOL
InChI Key	SLUMMLFVNUPJEW-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

421.4

MW (Da)

5.24

ALogP

HBA

HBD

41.6

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H25F6N3
MW	421.43
Aromatic Rings	1
Heavy Atoms	29
NP-Likeness	-0.53

Activity Summary

IC50 10 meas. best 5.06

EC50 4 meas. best 5.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.2	4.8367	6330.0	3
Unchecked CHEMBL612545	IC50	5.06	4.73	8623.0	6
Insulin-degrading enzyme CHEMBL1293287	EC50	5.0	5.0	9931.0	1
HEK293 CHEMBL614818	IC50	4.96	4.96	10923.0	1
Ubiquitin-conjugating enzyme E2 N CHEMBL6089	IC50	4.83	4.795	14619.0	2
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.13	4.13	74700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	6330.0	nM	5.2	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	7637.0	nM	5.12	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Unchecked	IC50	=	8623.0	nM	5.06	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Unchecked	IC50	=	8900.0	nM	5.05	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Insulin-degrading enzyme	EC50	=	9931.0	nM	5.0	PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos...	-
HEK293	IC50	=	10923.0	nM	4.96	PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)...	-
Unchecked	IC50	=	11210.0	nM	4.95	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	14619.0	nM	4.83	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	17195.0	nM	4.76	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
Unchecked	IC50	=	35180.0	nM	4.45	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	35600.0	nM	4.45	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	37596.0	nM	4.42	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	EC50	=	65172.0	nM	4.19	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Apoptotic protease-activating factor 1	IC50	=	74700.0	nM	4.13	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-

Data from ChEMBL 36 via Core Engine