Compound Detail

CHEMBL1528814

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COc1cccc2c1NC(C(=O)O)C1CC=CC21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1528814
Phase	Preclinical
Structure Type	MOL
InChI Key	JIYQEGVUIRJANB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

245.3

MW (Da)

2.23

ALogP

HBA

HBD

58.6

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H15NO3
MW	245.28
Aromatic Rings	1
Heavy Atoms	18
NP-Likeness	0.31

Activity Summary

IC50 16 meas. best 5.96

EC50 2 meas. best 5.08

Ki 1 meas. best 4.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bcl-2-related protein A1 CHEMBL1293239	IC50	5.96	5.96	1100.0	1
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.89	5.42	1280.0	2
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	5.35	5.115	4460.0	2
Heat shock 70 kDa protein 1A CHEMBL5460	IC50	5.2	5.2	6260.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	5.08	5.08	8252.0	1
Protein fosB/Transcription factor jun-D CHEMBL4630755	IC50	4.88	4.88	13100.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	4.88	4.8633	13100.0	3
Runt-related transcription factor 1/Core-binding factor subunit beta CHEMBL2093862	IC50	4.81	4.81	15400.0	1
Ubiquitin-conjugating enzyme E2 N CHEMBL6089	IC50	4.72	4.72	19107.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.71	4.71	19450.0	1
Heat shock cognate 71 kDa protein CHEMBL1275223	IC50	4.6	4.6	25200.0	1
Troponin, cardiac muscle CHEMBL2095202	IC50	4.56	4.56	27657.0	1
Protein FosB CHEMBL4630821	IC50	4.54	4.54	28900.0	1
Mannan-binding lectin serine protease 2 CHEMBL4295646	Ki	4.2	4.2	62500.0	1
Glyceraldehyde-3-phosphate dehydrogenase CHEMBL2284	IC50	4.05	4.05	88900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bcl-2-related protein A1	IC50	=	1100.0	nM	5.96	PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	1280.0	nM	5.89	PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	4460.0	nM	5.35	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
Heat shock 70 kDa protein 1A	IC50	=	6260.0	nM	5.2	PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay f...	-
Zinc finger protein mex-5	EC50	=	8252.0	nM	5.08	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	11300.0	nM	4.95	PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study....	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	13200.0	nM	4.88	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Dual specificity protein phosphatase 6	IC50	=	13100.0	nM	4.88	PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as...	-
Protein fosB/Transcription factor jun-D	IC50	=	13100.0	nM	4.88	Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin)/His6-tagged JUND...	32631520
Dual specificity protein phosphatase 6	IC50	=	13963.0	nM	4.86	PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as...	-
Dual specificity protein phosphatase 6	IC50	=	14000.0	nM	4.85	PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi...	-
Runt-related transcription factor 1/Core-binding factor subunit beta	IC50	=	15400.0	nM	4.81	PUBCHEM_BIOASSAY: Identification of compounds inhibiting the binding between the...	-
Ubiquitin-conjugating enzyme E2 N	IC50	=	19107.0	nM	4.72	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U...	-
RNA-binding protein pos-1	EC50	=	19450.0	nM	4.71	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Heat shock cognate 71 kDa protein	IC50	=	25200.0	nM	4.6	PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. ...	-
Troponin, cardiac muscle	IC50	=	27657.0	nM	4.56	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Protein FosB	IC50	=	28900.0	nM	4.54	Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin) expressed in ins...	32631520
Mannan-binding lectin serine protease 2	Ki	=	62500.0	nM	4.2	Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay bu...	-
Glyceraldehyde-3-phosphate dehydrogenase	IC50	=	88900.0	nM	4.05	PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confi...	-

Literature References

PubMed	DOI	Target Context	# Activities
32631520	10.1016/j.bmcl.2020.127300	Protein FosB	1
32631520	10.1016/j.bmcl.2020.127300	Protein fosB/Transcription factor jun-D	1

Data from ChEMBL 36 via Core Engine