Compound Detail

CHEMBL1373655

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CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C\c1ccco1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1373655
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGIGSXLLYRZRLX-NCEJDAPFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.3

MW (Da)

3.34

ALogP

HBA

HBD

83.1

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.13

EC50 3 meas. best 4.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.13	5.99	734.2	2
DNA (cytosine-5)-methyltransferase 1 CHEMBL1993	IC50	5.93	5.93	1180.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.33	5.33	4733.1	1
Troponin, cardiac muscle CHEMBL2095202	IC50	4.83	4.83	14960.0	1
Beta-adrenergic receptor kinase 1 CHEMBL4079	EC50	4.83	4.83	14790.0	1
Heat shock 70 kDa protein 1A CHEMBL5460	IC50	4.76	4.71	17400.0	2
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.7	4.7	19872.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.62	4.62	23722.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	734.16	nM	6.13	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
DNA (cytosine-5)-methyltransferase 1	IC50	=	1180.0	nM	5.93	PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen...	-
Unchecked	IC50	=	1414.0	nM	5.85	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	4733.09	nM	5.33	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Beta-adrenergic receptor kinase 1	EC50	=	14790.0	nM	4.83	PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, ...	-
Troponin, cardiac muscle	IC50	=	14960.0	nM	4.83	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Heat shock 70 kDa protein 1A	IC50	=	17400.0	nM	4.76	PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito...	-
RNA-binding protein pos-1	EC50	=	19872.0	nM	4.7	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Heat shock 70 kDa protein 1A	IC50	=	21700.0	nM	4.66	PUBCHEM_BIOASSAY: High Throughput Screening Assay for Hsp70 Inhibitors. (Class o...	-
Zinc finger protein mex-5	EC50	=	23722.0	nM	4.62	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-

Data from ChEMBL 36 via Core Engine