Compound Detail

CHEMBL1427775

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Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1427775
Phase	Preclinical
Structure Type	MOL
InChI Key	OXLRXBDZTZNDME-DEDYPNTBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.4

MW (Da)

3.02

ALogP

HBA

HBD

120.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.0

EC50 1 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	6.0	6.0	995.7	1
SUMO-activating enzyme CHEMBL2095174	IC50	5.96	5.44	1090.0	2
Beta-adrenergic receptor kinase 1 CHEMBL4079	EC50	5.92	5.92	1210.0	1
Troponin, cardiac muscle CHEMBL2095202	IC50	5.12	5.12	7659.0	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	4.98	4.76	10500.0	2
Bifunctional protein GlmU CHEMBL1293297	IC50	4.53	4.53	29430.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	995.67	nM	6.0	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
SUMO-activating enzyme	IC50	=	1090.0	nM	5.96	PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of...	-
Beta-adrenergic receptor kinase 1	EC50	=	1210.0	nM	5.92	PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, ...	-
Troponin, cardiac muscle	IC50	=	7659.0	nM	5.12	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	10500.0	nM	4.98	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
SUMO-activating enzyme	IC50	=	12030.0	nM	4.92	PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	28900.0	nM	4.54	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
Bifunctional protein GlmU	IC50	=	29430.0	nM	4.53	PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl tra...	-

Data from ChEMBL 36 via Core Engine