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Compound Detail

CHEMBL1447034

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Cc1ccc2c(c1C)NC(C(=O)O)C1CC=CC21

Basic Information

ChEMBL ID CHEMBL1447034
Phase Preclinical
Structure Type MOL
InChI Key UORZCPZFZNBVDZ-UHFFFAOYSA-N
12
Targets
16
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
2.84
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H17NO2
MW 243.31
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.18

Activity Summary

IC50 14 meas. best 6.07
EC50 2 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
IC50 6.07 5.295 858.0 2
DNA dC->dU-editing enzyme APOBEC-3A
CHEMBL1741179
IC50 5.77 5.475 1700.0 2
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
IC50 5.72 5.72 1889.4 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
IC50 5.67 5.465 2120.0 2
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
IC50 5.5 5.5 3170.5 1
Dual specificity protein phosphatase 6
CHEMBL5511
IC50 5.22 5.215 5963.0 2
Heat shock 70 kDa protein 1A
CHEMBL5460
IC50 5.14 5.14 7180.0 1
Dual specificity protein phosphatase 1
CHEMBL6026
IC50 5.1 5.1 8000.0 1
Heat shock cognate 71 kDa protein
CHEMBL1275223
IC50 4.66 4.66 21900.0 1
Zinc finger protein mex-5
CHEMBL1293319
EC50 4.66 4.66 21695.0 1
RNA-binding protein pos-1
CHEMBL1293304
EC50 4.43 4.43 37367.0 1
Glyceraldehyde-3-phosphate dehydrogenase
CHEMBL2284
IC50 4.09 4.09 80800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 858.0 nM 6.07 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deam... -
DNA dC->dU-editing enzyme APOBEC-3A IC50 = 1700.0 nM 5.77 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deam... -
Nuclear receptor subfamily 4immunitygroup A member 1 IC50 = 1889.4 nM 5.72 PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 2120.0 nM 5.67 PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 3170.49 nM 5.5 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 5430.0 nM 5.26 PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study.... -
Dual specificity protein phosphatase 6 IC50 = 5963.0 nM 5.22 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -
Dual specificity protein phosphatase 6 IC50 = 6200.0 nM 5.21 PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi... -
DNA dC->dU-editing enzyme APOBEC-3A IC50 = 6550.0 nM 5.18 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deam... -
Heat shock 70 kDa protein 1A IC50 = 7180.0 nM 5.14 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
Zinc finger protein mex-5 EC50 = 21695.0 nM 4.66 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Heat shock cognate 71 kDa protein IC50 = 21900.0 nM 4.66 PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. ... -
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 30300.0 nM 4.52 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deam... -
RNA-binding protein pos-1 EC50 = 37367.0 nM 4.43 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Glyceraldehyde-3-phosphate dehydrogenase IC50 = 80800.0 nM 4.09 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

Data from ChEMBL 36 via Core Engine