Compound Detail

CHEMBL1334633

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CCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1334633
Phase	Preclinical
Structure Type	MOL
InChI Key	MCLDLXLZBMYXOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

287.3

MW (Da)

2.40

ALogP

HBA

HBD

75.6

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H17NO4
MW	287.32
Aromatic Rings	1
Heavy Atoms	21

Activity Summary

IC50 11 meas. best 6.55

Ki 1 meas. best 4.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	6.55	6.105	280.0	2
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	6.0	6.0	997.4	1
Nuclear receptor subfamily 4immunitygroup A member 1 CHEMBL1293229	IC50	5.97	5.97	1075.7	1
Unchecked CHEMBL612545	IC50	5.6	5.6	2500.0	1
Heat shock 70 kDa protein 1A CHEMBL5460	IC50	5.25	5.25	5560.0	1
Dual specificity protein phosphatase 1 CHEMBL6026	IC50	5.1	5.1	8000.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	5.01	4.92	9873.0	2
Heat shock cognate 71 kDa protein CHEMBL1275223	IC50	4.57	4.57	27000.0	1
Mannan-binding lectin serine protease 2 CHEMBL4295646	Ki	4.2	4.2	62500.0	1
Glyceraldehyde-3-phosphate dehydrogenase CHEMBL2284	IC50	4.02	4.02	95400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	280.0	nM	6.55	PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	997.39	nM	6.0	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Nuclear receptor subfamily 4immunitygroup A member 1	IC50	=	1075.7	nM	5.97	PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	2180.0	nM	5.66	PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study....	-
Unchecked	IC50	=	2500.0	nM	5.6	Inhibition of His-tagged recombinant human wild-type La protein/fluorescence-lab...	37874947
Heat shock 70 kDa protein 1A	IC50	=	5560.0	nM	5.25	PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay f...	-
Dual specificity protein phosphatase 1	IC50	=	8000.0	nM	5.1	Inhibition of 6His-tagged recombinant MKP1 (unknown origin) expressed in Escheri...	37874947
Dual specificity protein phosphatase 6	IC50	=	9873.0	nM	5.01	PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as...	-
Dual specificity protein phosphatase 6	IC50	=	14700.0	nM	4.83	PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi...	-
Heat shock cognate 71 kDa protein	IC50	=	27000.0	nM	4.57	PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. ...	-
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	=	95400.0	nM	4.02	PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confi...	-

Literature References

PubMed	DOI	Target Context	# Activities
37874947	10.1021/acs.jmedchem.3c01277	Dual specificity protein phosphatase 1	1
37874947	10.1021/acs.jmedchem.3c01277	Unchecked	1

Data from ChEMBL 36 via Core Engine