lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE using Cy3-PLAQAV(Cy5QL-2,3-diaminopropionic acid)-RSSSR-NH2 substrate by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 23360 nM (pChEMBL 4.630000114440918)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: 50 percent inhibition of human Matrix metalloprotease-2 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 transfected in African green monkey COS-1 cells assessed as reduction in [14C]glutamate uptake incubated for 12 mins by scintillation counting based analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50 percent inhibition of human Matrix metalloprotease-1 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 transfected in African green monkey COS-1 cells assessed as reduction in [14C]glutamate uptake incubated for 12 mins by scintillation counting based analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 9379.5 nM (pChEMBL 5.03000020980835)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-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 (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-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 (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 assessed as dissociation constant
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 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 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 12699.9 nM (pChEMBL 4.900000095367432)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity was determined against dihydrofolate reductase in Pneumocystis carinii. 
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Dihydropteroate synthetase, putative (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: A0A113T0T6
Assay: Inhibitory activity against dihydropteroic acid synthase (SYN) from Plasmodium berghei
Measurement: IC50 = 12410 nM (pChEMBL 4.909999847412109)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54