lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PKN2
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2B
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2B
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22B
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACVR1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCI
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRA
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK7
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN1 (unknown origin) by TR-FRET-based tracer displacement assay dependent Cheng-Prusoff equation analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN1 (unknown origin) by TR-FRET-based tracer displacement assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of NanoLuc-PKN2 (ser646-cys984)(unknown origin) expressed in HEK293 cells by cell-based NanoBRET target engagement assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y0
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-v-beta-5 receptor expressed in HEK293 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 2568 nM (pChEMBL 5.590000152587891)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: NFPYAWXXOSFWEX-CVEARBPZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as decrease in cIAPI production after 3 hrs
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 364.44, ALogP 1.98, HBA 5, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): CCCCN[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIKey: UNLPCLAWICVHGV-NEPJUHHUSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as decrease in cIAPI production after 3 hrs
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 331.41, ALogP 0.34, HBA 6, HBD 4, PSA 116.76, QED 0.19
Compound (SMILES): CCCCN(CCCC)[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIKey: BVCPWYGFNWRHJY-JKSUJKDBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as decrease in cIAPI production after 3 hrs
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 387.52, ALogP 1.86, HBA 6, HBD 3, PSA 107.97, QED 0.24
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C
InChIKey: BRVXVMOWTHQKHC-LKCWGRRXSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK-1/4 channel (unknown origin) expressed in HEK293 cells by automated patch clamp method
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 584.71, ALogP 4.96, HBA 9, HBD 1, PSA 125.43, QED 0.29
Compound (SMILES): CSc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: OTNVAWFTTKQJMY-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat striatal membrane
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 313.42, ALogP 3.57, HBA 4, HBD 2, PSA 43.7, QED 0.62
Compound (SMILES): CN1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: NJWHLJABYCIZPL-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human cloned dopamine D2 receptor expressed in CHO cell membrane
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 343.43, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): CN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: IEYKUJATGFZIHM-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human cloned dopamine D2 receptor expressed in CHO cell membrane
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 359.43, ALogP 4.22, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): CCOc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: AQIUGBDBNRZYIA-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2(short) receptor expressed in CHOK1 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 311.38, ALogP 3.25, HBA 4, HBD 2, PSA 52.93, QED 0.84
Compound (SMILES): CCCOc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: BCZNYILKVXTJOI-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2(short) receptor expressed in CHOK1 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 325.41, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): CCCCOc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: BYGOBYFAXDOLTN-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2(short) receptor expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.44, ALogP 4.03, HBA 4, HBD 2, PSA 52.93, QED 0.65
Compound (SMILES): CN1CCc2cc(OCCO)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: MLSWBRKIYGJEGT-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2(short) receptor expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 327.38, ALogP 2.22, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): CN1CCc2cc(OCCOCCO)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: LUIRUBNQVJTQKP-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2(short) receptor expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 371.43, ALogP 2.24, HBA 6, HBD 3, PSA 82.39, QED 0.53
Compound (SMILES): CN1CCc2cc(OCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)C[C@H]5N(C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: KWKONXOZQQYOJW-VSGBNLITSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2(short) receptor expressed in CHOK1 cells
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 592.69, ALogP 5.47, HBA 8, HBD 4, PSA 105.86, QED 0.18
Compound (SMILES): CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)C[C@H]5N(C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: GJLNFWNMAQBYPC-LOYHVIPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2(short) receptor expressed in CHOK1 cells
Measurement: Ki = 17158 nM (pChEMBL 4.769999980926514)
Descriptors: MW 636.75, ALogP 5.49, HBA 9, HBD 4, PSA 115.09, QED 0.15
Compound (SMILES): CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: UCONUSSAWGCZMV-HZPDHXFCSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Non-competitive inhibition of human LDHA assessed as reduction in lactate production using pyruvate as substrate in presence of NADH by Lineweaver-Burk plot analysis
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 358.48, ALogP 5.43, HBA 3, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): COC(=O)[C@]1(Cc2ccc(OS(=O)(=O)O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIKey: NWSMSBOLLCRCSY-XMMPIXPASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.51, ALogP 3.06, HBA 9, HBD 3, PSA 156.66, QED 0.28
Compound (SMILES): CC1=C[C@H]2[C@@H](CC1)[C@@](C)(N=C=S)CC[C@H]2C(C)C
InChIKey: SRYJMNDTUAKSRD-JJXSEGSLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 263.45, ALogP 4.89, HBA 2, HBD 0, PSA 12.36, QED 0.39
Compound (SMILES): COC(=O)CC[C@H](/N=C(\C)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)C(=O)O
InChIKey: SCYWZWOOQQSOPH-KMGGXTPGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 487.46, ALogP 2.4, HBA 10, HBD 4, PSA 180.02, QED 0.25
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(O)=C(/C(C)=N/[C@@H](CCC(=O)O)C(=O)O)C(=O)[C@@]12C
InChIKey: WFFMTGCIAAQCKO-YBIMWRBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 473.43, ALogP 2.32, HBA 9, HBD 5, PSA 191.02, QED 0.29
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(O)=C(/C(C)=N\[C@@H](CCC(=O)O)C(=O)O)C(=O)[C@@]12C
InChIKey: WFFMTGCIAAQCKO-VSZRXASPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 473.43, ALogP 2.32, HBA 9, HBD 5, PSA 191.02, QED 0.29
Compound (SMILES): CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(C(=O)O)C1=O
InChIKey: CQIUKKVOEOPUDV-IYSWYEEDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.25, ALogP 1.72, HBA 4, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): CN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc(N)cc2)N1c1ccccc1
InChIKey: ADQNFSXMHBVQJA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 alpha1G expressed in HEK293 cells by whole cell patch-clamp method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 413.53, ALogP 4.09, HBA 5, HBD 2, PSA 73.96, QED 0.62
Compound (SMILES): CN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccc([N+](=O)[O-])cc2)N1c1ccccc1
InChIKey: HCOLRSVHDDZVKO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 alpha1G expressed in HEK293 cells by whole cell patch-clamp method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 443.51, ALogP 4.41, HBA 6, HBD 1, PSA 91.08, QED 0.45
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)c(Br)c1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: PMRBAAVZKVIYBR-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 540.46, ALogP 5.33, HBA 5, HBD 2, PSA 82.11, QED 0.32
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)o1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: AIESKIBQLICDPM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 451.52, ALogP 4.16, HBA 6, HBD 2, PSA 95.25, QED 0.43
Compound (SMILES): CN(CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1)CCc1ccc(C(=O)O)cc1
InChIKey: FJWIPWDDCSSDMJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.59, ALogP 4.61, HBA 5, HBD 2, PSA 82.11, QED 0.38
Compound (SMILES): CN(CCCN(C)Cc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: DIJQFCVOJFHNMA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 496.63, ALogP 3.52, HBA 6, HBD 2, PSA 104.97, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc([C@H](CC2CCOCC2)C(=O)Nc2nccs2)cc1
InChIKey: HMJAUNHXYJKDGD-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 3.09, HBA 6, HBD 1, PSA 85.36, QED 0.81
Compound (SMILES): O=C(Nc1nccs1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: DOTNXOZFPLAGNY-GOSISDBHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 420.56, ALogP 3.62, HBA 6, HBD 1, PSA 85.36, QED 0.74
Compound (SMILES): Cc1cnc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIKey: QRLYKVMXUHPIDV-LJQANCHMSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 434.58, ALogP 3.93, HBA 6, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: DBMFNEZMJWKKPU-QGZVFWFLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 438.55, ALogP 3.76, HBA 6, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CC2CCOCC2)C(=O)Nc2ncc(F)s2)cc1
InChIKey: IERGAZGAANLJJZ-OAHLLOKOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 412.51, ALogP 3.22, HBA 6, HBD 1, PSA 85.36, QED 0.79
Compound (SMILES): OC1(c2ccccc2)CCN(CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1
InChIKey: DXYLCDRFEVYPSH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.5, ALogP 4.98, HBA 6, HBD 1, PSA 67.96, QED 0.45
Compound (SMILES): OC1(c2ccccc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: SUNOKJAPKRXALX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 446.57, ALogP 5.45, HBA 6, HBD 1, PSA 54.82, QED 0.41
Compound (SMILES): NC(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: CJHALXUVAOMHMH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.5, ALogP 3.66, HBA 6, HBD 1, PSA 77.68, QED 0.66
Compound (SMILES): NC1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: RYVZYGCBFLGXIF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 369.49, ALogP 3.89, HBA 6, HBD 1, PSA 60.61, QED 0.71
Compound (SMILES): CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: DAXYUDFNWXHGBE-KAXDATADSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 384.48, ALogP 2.7, HBA 5, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: DAXYUDFNWXHGBE-VKCGGMIFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.48, ALogP 2.7, HBA 5, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(OCc4ccccc4)cc2)C3)cc1
InChIKey: AFPGQKDBKUFDQZ-OOSCYNTBSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 442.56, ALogP 5.57, HBA 4, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Cc4ccccc4)cc2)C3)cc1
InChIKey: MTURLSUUGPEZMI-LGKQTMLJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.56, ALogP 5.58, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Cc4ccncc4)cc2)C3)cc1
InChIKey: XNUHGONXUBOCBU-OOSCYNTBSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 427.55, ALogP 4.98, HBA 4, HBD 2, PSA 65.46, QED 0.56
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIKey: AKOMTXXTGOMZDI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 473.57, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.47
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(Cl)ccc1CO
InChIKey: QRJFMMLTZQRALW-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.01, ALogP 6.52, HBA 4, HBD 2, PSA 54.38, QED 0.43
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(C(F)(F)F)ccc1CO
InChIKey: QAVMYAXPFYKWRF-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.56, ALogP 6.88, HBA 4, HBD 2, PSA 54.38, QED 0.38
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccc(F)cc1CO
InChIKey: UKVFXQUNOUOXSL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.56, ALogP 6, HBA 4, HBD 2, PSA 54.38, QED 0.48
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccc(Cl)cc1CO
InChIKey: MWKMYPWGQZYLTG-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human recombinant C5a receptor in U937 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.01, ALogP 6.52, HBA 4, HBD 2, PSA 54.38, QED 0.43
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nc4ccccc4s3)C[C@@H]21
InChIKey: DMZNDCVSESDXQQ-BNIMDDLWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 385.47, ALogP 1.78, HBA 6, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]21
InChIKey: HUTVRUWGJZIBLI-BNIMDDLWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 369.4, ALogP 1.31, HBA 6, HBD 1, PSA 85.4, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nccc4ccccc34)C[C@@H]21
InChIKey: RZHAOJSUPQQQME-NQHUSQPMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 379.44, ALogP 1.72, HBA 5, HBD 1, PSA 72.26, QED 0.88
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccccn3)C[C@@H]21
InChIKey: SGZSKDAIMPUTKY-CKENWRIRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 329.38, ALogP 0.57, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(Cl)cn3)C[C@@H]21
InChIKey: UGAJFBJKPIYEMY-CKENWRIRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 363.82, ALogP 1.22, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2C3C(=O)N(Cc4ccccc4F)C(=O)C3C3CCCN32)cc1
InChIKey: IJYQXOAHOLLIJW-WEARROQMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.46, ALogP 2.43, HBA 4, HBD 2, PSA 90.49, QED 0.46
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2C3C(=O)N(Cc4cccc(F)c4)C(=O)C3C3CCCN32)cc1
InChIKey: ZKYXGGOBGFQKGN-WEARROQMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.46, ALogP 2.43, HBA 4, HBD 2, PSA 90.49, QED 0.46
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2C3C(=O)N(Cc4ccc(F)cc4)C(=O)C3C3CCCN32)cc1
InChIKey: OSFKGAFBVLQRLH-WEARROQMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.46, ALogP 2.43, HBA 4, HBD 2, PSA 90.49, QED 0.46
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]2O)c(=O)n1
InChIKey: CHKFLBOLYREYDO-SHYZEUOFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase S282T mutant assessed as blocking of full length RNA product formation by single-nucleotide incorporation assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 467.16, ALogP -1.18, HBA 12, HBD 6, PSA 250.19, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]1O
InChIKey: NLIHPCYXRYQPSD-BAJZRUMYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase S282T mutant assessed as blocking of full length RNA product formation by single-nucleotide incorporation assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 491.18, ALogP -0.6, HBA 13, HBD 6, PSA 258.9, QED 0.25
Compound (SMILES): CN(CCCN(C)Cc1ccc(-c2nnn[nH]2)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: HANMVYCPBCNRMX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.59, ALogP 4.05, HBA 7, HBD 2, PSA 99.27, QED 0.31
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CCC2)cc1
InChIKey: DWIPGNHOTXSYBW-GOSISDBHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.57, ALogP 4.15, HBA 6, HBD 1, PSA 85.36, QED 0.68
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: NZCRJKRKKOLAOJ-XRCRFVBUSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human full-length PXR transfected in human HepG2 cells co-transfected with pSG5-RXR assessed as induction of transactivation by dual-luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 785.89, ALogP 6.16, HBA 13, HBD 5, PSA 198.38, QED 0.11
Compound (SMILES): O=C1CCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: OAUXHFPOFOZZLZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.57, ALogP 4.55, HBA 6, HBD 0, PSA 54.9, QED 0.54
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(c2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1
InChIKey: NOCLDVNYMUPLRM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 3044 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.45, ALogP 0.08, HBA 9, HBD 2, PSA 169.49, QED 0.54
Compound (SMILES): O=C(O)c1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIKey: WHYVOHRBELCGNG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 430.5, ALogP 5.03, HBA 4, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1CCO
InChIKey: NUFSJKMTMVJHNU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.59, ALogP 5.91, HBA 4, HBD 2, PSA 54.38, QED 0.47
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc([N+](=O)[O-])cn3)C[C@@H]21
InChIKey: FKRMMWVMZKHKIJ-MXJLERKLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 374.38, ALogP 0.48, HBA 7, HBD 1, PSA 115.4, QED 0.59
Compound (SMILES): CC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3
InChIKey: YYAWOSLKARYYMV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of prostaglandin DP receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 399.85, ALogP 5.19, HBA 3, HBD 1, PSA 59.3, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)NCC#N
InChIKey: BMZLFTIZKLRANQ-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 433.56, ALogP 2.55, HBA 5, HBD 3, PSA 97.26, QED 0.56
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CS[C@H]12
InChIKey: LHNIIDJCEODSHA-OQRUQETBSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 516.51, ALogP 2.56, HBA 9, HBD 2, PSA 172.99, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1
InChIKey: PGHMRUGBZOYCAA-ADZNBVRBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 709.02, ALogP 7.8, HBA 8, HBD 5, PSA 153.75, QED 0.04
Compound (SMILES): CCCc1nc2c(N)nc3ccccc3c2s1
InChIKey: NFYMGJSUKCDVJR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase by HEK-blue reporter gene assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 243.33, ALogP 3.38, HBA 4, HBD 1, PSA 51.8, QED 0.75