Compound Detail

CHEMBL1598561

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COc1ccc(CN(CCC(c2ccccc2)c2ccc(OC(C)C)cc2)C(=O)CCl)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1598561
Phase	Preclinical
Structure Type	MOL
InChI Key	PVPILTHRWJFZAS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

496.1

MW (Da)

6.28

ALogP

HBA

HBD

48.0

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H34ClNO4
MW	496.05
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-0.89

Activity Summary

EC50 9 meas. best 6.48

IC50 8 meas. best 6.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutathione S-transferase omega-1 CHEMBL3174	IC50	6.92	6.92	120.0	1
Protein RecA CHEMBL1741171	EC50	6.48	6.48	333.0	1
BJ CHEMBL614358	EC50	6.22	5.61	605.0	4
Perilipin-1/ABHD5 CHEMBL3883313	IC50	5.5	5.5	3170.0	1
1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 CHEMBL3885501	IC50	5.45	5.45	3573.0	1
Unchecked CHEMBL612545	EC50	5.43	5.2833	3743.0	3
Unchecked CHEMBL612545	IC50	5.18	4.99	6530.0	2
HEK293 CHEMBL614818	IC50	5.16	4.9967	6936.5	3
HEK293 CHEMBL614818	EC50	4.75	4.75	17900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutathione S-transferase omega-1	IC50	=	120.0	nM	6.92	Inhibition of GSTO1-1 (unknown origin) by 4-NPG substrate based assay	29652143
Protein RecA	EC50	=	333.0	nM	6.48	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
BJ	EC50	=	605.0	nM	6.22	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Perilipin-1/ABHD5	IC50	=	3170.0	nM	5.5	PUBCHEM_BIOASSAY: Luminescence-based biochemical high throughput dose response a...	-
BJ	EC50	=	3430.0	nM	5.46	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5	IC50	=	3573.0	nM	5.45	PUBCHEM_BIOASSAY: Luminescence-based biochemical high throughput dose response a...	-
Unchecked	EC50	=	3743.0	nM	5.43	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	4086.0	nM	5.39	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	4250.0	nM	5.37	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	EC50	=	6078.0	nM	5.22	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	6287.0	nM	5.2	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	IC50	=	6530.0	nM	5.18	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
HEK293	IC50	=	6936.5	nM	5.16	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-
HEK293	IC50	=	10626.31	nM	4.97	PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co...	-
HEK293	IC50	=	13857.0	nM	4.86	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Unchecked	IC50	=	15850.0	nM	4.8	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
HEK293	EC50	=	17900.0	nM	4.75	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-

Literature References

PubMed	DOI	Target Context	# Activities
29652143	10.1021/acs.jmedchem.8b00318	Glutathione S-transferase omega-1	1

Data from ChEMBL 36 via Core Engine