Compound Detail

CHEMBL88326

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Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88326
Phase	Preclinical
Structure Type	MOL
InChI Key	AQXYVFBSOOBBQV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

239.2

MW (Da)

1.75

ALogP

HBA

HBD

80.4

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 13 meas. best 6.18

EC50 1 meas. best 4.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase I isoform delta CHEMBL2828	IC50	6.18	6.18	660.0	1
Plectin CHEMBL1293240	IC50	5.82	5.53	1518.0	2
Female germline-specific tumor suppressor gld-1 CHEMBL1293302	IC50	5.52	5.52	3047.0	1
Casein kinase I isoform alpha CHEMBL2793	IC50	5.4	5.4	4000.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.36	5.36	4345.4	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.1	5.1	8000.0	1
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	4.95	4.95	11300.0	1
Polyadenylate-binding protein 1 CHEMBL1293286	IC50	4.62	4.62	24250.0	1
Casein kinase I isoform gamma-1 CHEMBL2426	IC50	4.58	4.58	26200.0	1
Protein RecA CHEMBL1741171	EC50	4.41	4.41	39000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase I isoform delta	IC50	=	660.0	nM	6.18	Inhibition of CK1delta	18799313
Plectin	IC50	=	1518.0	nM	5.82	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the bindi...	-
Female germline-specific tumor suppressor gld-1	IC50	=	3047.0	nM	5.52	PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do...	-
Casein kinase I isoform alpha	IC50	=	4000.0	nM	5.4	Inhibition of CK1alpha	18799313
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	4345.44	nM	5.36	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Plectin	IC50	=	5753.0	nM	5.24	PUBCHEM_BIOASSAY: HTS fluorescence polarization-based dose response confirmatory...	-
NON-PROTEIN TARGET	IC50	=	8000.0	nM	5.1	Cytotoxicity against cisplatin-resistant human C13 cells after 48 hrs	18799313
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	11300.0	nM	4.95	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Polyadenylate-binding protein 1	IC50	=	24250.0	nM	4.62	PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetyla...	-
Casein kinase I isoform gamma-1	IC50	=	26200.0	nM	4.58	Inhibition of CK1gamma1	18799313
Protein RecA	EC50	=	39000.0	nM	4.41	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-

PubMed	DOI	Target Context	# Activities
11128637	10.1016/s0960-894x(00)00530-8	Glutamate NMDA receptor	2
18799313	10.1016/j.bmcl.2008.08.072	NON-PROTEIN TARGET	2
18799313	10.1016/j.bmcl.2008.08.072	Casein kinase I isoform delta	1
18799313	10.1016/j.bmcl.2008.08.072	Casein kinase I isoform gamma-1	1
18799313	10.1016/j.bmcl.2008.08.072	Casein kinase I isoform alpha	1

Data from ChEMBL 36 via Core Engine