Compound Detail

CHEMBL1988133

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(C)n(Cc2ccc(C(=O)N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)o2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1988133
Phase	Preclinical
Structure Type	MOL
InChI Key	XMDCFXNTELLNKR-FSJBWODESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.4

MW (Da)

4.07

ALogP

HBA

HBD

128.7

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Likely tRNA 2'-phosphotransferase CHEMBL1293308	IC50	5.45	5.45	3548.0	1
SUMO-activating enzyme CHEMBL2095174	IC50	5.25	4.865	5620.0	2
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.18	5.18	6640.0	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	4.85	4.775	14000.0	2
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	4.4	4.4	40000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Likely tRNA 2'-phosphotransferase	IC50	=	3548.0	nM	5.45	PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do...	-
SUMO-activating enzyme	IC50	=	5620.0	nM	5.25	PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of...	-
Dual specificity protein phosphatase 3	IC50	=	6640.0	nM	5.18	PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	14000.0	nM	4.85	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	20200.0	nM	4.7	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
SUMO-activating enzyme	IC50	=	33030.0	nM	4.48	PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio...	-
Dual specificity protein phosphatase 6	IC50	=	40000.0	nM	4.4	PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela...	-

Data from ChEMBL 36 via Core Engine