Compound Detail

CHEMBL1966224

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Oc1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)c(O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1966224
Phase	Preclinical
Structure Type	MOL
InChI Key	YBAIWUIPYQTZEG-FYJGNVAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

332.4

MW (Da)

3.67

ALogP

HBA

HBD

85.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H16N2O3
MW	332.36
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-0.14

Activity Summary

IC50 11 meas. best 5.97

EC50 1 meas. best 5.13

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.97	5.22	1076.0	2
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	5.49	5.23	3270.0	2
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.35	5.35	4444.1	1
Unchecked CHEMBL612545	EC50	5.13	5.13	7470.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	4.92	4.92	12081.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	4.87	4.4333	13600.0	3
Bifunctional protein GlmU CHEMBL1293297	IC50	4.71	4.71	19290.0	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.1	4.1	79200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1076.0	nM	5.97	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	3270.0	nM	5.49	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	4444.14	nM	5.35	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Unchecked	EC50	=	7470.0	nM	5.13	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	10800.0	nM	4.97	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Mannose-6-phosphate isomerase	IC50	=	12081.0	nM	4.92	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	13600.0	nM	4.87	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Bifunctional protein GlmU	IC50	=	19290.0	nM	4.71	PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl tra...	-
Unchecked	IC50	=	33630.0	nM	4.47	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	54600.0	nM	4.26	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	67400.0	nM	4.17	PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	79200.0	nM	4.1	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-

Data from ChEMBL 36 via Core Engine