Compound Detail

CHEMBL1567396

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1567396
Phase	Preclinical
Structure Type	MOL
InChI Key	MAHHEUJIITYGOD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

257.3

MW (Da)

2.43

ALogP

HBA

HBD

66.4

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H15NO3
MW	257.29
Aromatic Rings	1
Heavy Atoms	19
NP-Likeness	0.14

Activity Summary

IC50 12 meas. best 6.24

Ki 1 meas. best 4.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.24	5.88	575.4	2
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	6.0	5.65	989.0	2
DNA dC->dU-editing enzyme APOBEC-3A CHEMBL1741179	IC50	5.63	5.45	2320.0	2
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.29	5.29	5106.0	1
Diacylglycerol kinase alpha CHEMBL4523195	IC50	5.22	5.22	6000.0	1
Intestinal-type alkaline phosphatase CHEMBL3151	IC50	5.18	5.18	6610.0	1
Mannan-binding lectin serine protease 2 CHEMBL4295646	Ki	4.2	4.2	62500.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	IC50	4.11	4.11	78500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	575.43	nM	6.24	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
DNA dC->dU-editing enzyme APOBEC-3G	IC50	=	989.0	nM	6.0	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deam...	-
DNA dC->dU-editing enzyme APOBEC-3A	IC50	=	2320.0	nM	5.63	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deam...	-
Unchecked	IC50	=	3015.0	nM	5.52	PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio...	-
DNA dC->dU-editing enzyme APOBEC-3G	IC50	=	5030.0	nM	5.3	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deam...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	5106.03	nM	5.29	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
DNA dC->dU-editing enzyme APOBEC-3A	IC50	=	5370.0	nM	5.27	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deam...	-
Diacylglycerol kinase alpha	IC50	=	6000.0	nM	5.22	Inhibition of GST-fused pig DGK alpha expressed in Sf9 insect cells incubated fo...	37874947
Intestinal-type alkaline phosphatase	IC50	=	6610.0	nM	5.18	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-
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...	-
Alkaline phosphatase, tissue-nonspecific isozyme	IC50	=	78500.0	nM	4.11	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti...	-

Literature References

PubMed	DOI	Target Context	# Activities
37874947	10.1021/acs.jmedchem.3c01277	Tyrosine-protein phosphatase non-receptor type 1	1
37874947	10.1021/acs.jmedchem.3c01277	Tyrosine-protein phosphatase non-receptor type 5	1
37874947	10.1021/acs.jmedchem.3c01277	Tyrosine-protein phosphatase non-receptor type 7	1
37874947	10.1021/acs.jmedchem.3c01277	Receptor-type tyrosine-protein phosphatase R	1
37874947	10.1021/acs.jmedchem.3c01277	Diacylglycerol kinase alpha	1
37874947	10.1021/acs.jmedchem.3c01277	Unchecked	1
37874947	10.1021/acs.jmedchem.3c01277	Bifunctional protein GlmU	1

Data from ChEMBL 36 via Core Engine