lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1
InChIKey: SBHMXQCDCWVCIY-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 377.49, ALogP 3.29, HBA 3, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CN(CCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)CCc1ccccc1
InChIKey: CDFWAAICFAODLJ-QFIPXVFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 391.52, ALogP 3.33, HBA 3, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)c(I)c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: QMYVYMLBGWRLCN-UTCOXZLZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration against human somatostatin receptor type 2 in CC531 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1187.2
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3ccccc3)cc2)CSC1
InChIKey: OSHPEKARXXEJSE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 325.39, ALogP 3.42, HBA 3, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)nc1
InChIKey: YILNPRPYCRADTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor using porcine cortical membrane and [3H]-8-OH-DPAT as radioligand 
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 425.34, ALogP 3.86, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(F)n2)CC1
InChIKey: VQBXPTGVNAAIHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor using porcine cortical membrane and [3H]-8-OH-DPAT as radioligand 
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 386.47, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): CN(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1
InChIKey: SRJUMHJZSNFDRO-QFIPXVFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.52, ALogP 3.68, HBA 3, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): CN(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)CCc1ccccc1
InChIKey: AOKUXGXXSMDXGL-QHCPKHFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 405.54, ALogP 3.72, HBA 3, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(-c3ccccc3)cc2)CS(=O)(=O)C1
InChIKey: PWQWCAJDWVENQD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 357.39, ALogP 2.1, HBA 4, HBD 2, PSA 100.54, QED 0.87
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: XPRDUGXOWVXZLL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 355.37, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(F)n1
InChIKey: HZYGVALVFFNNGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor using porcine cortical membrane and [3H]-8-OH-DPAT as radioligand 
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.34, ALogP 3.86, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: XOZFOKIHXFIGLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor using porcine cortical membrane and [3H]-8-OH-DPAT as radioligand 
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 421.54, ALogP 2.71, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CN(CCCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1
InChIKey: XKULLFUKGTYSPU-QHCPKHFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 405.54, ALogP 4.07, HBA 3, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@@H](C(N)=O)[C@H](C)O)NC1=O
InChIKey: ORHYTCFHRHIZJL-BMQYBSIVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration against human somatostatin receptor type 2 in CC531 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1061.3
Compound (SMILES): CN(CCCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)CCc1ccccc1
InChIKey: FBZSKIMSDXSZPI-DEOSSOPVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against Opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 C 
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 419.57, ALogP 4.11, HBA 3, HBD 0, PSA 43.86, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)COC3)c(F)c2)c1
InChIKey: ACVVUDHOLXYRNS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 357.34, ALogP 2.85, HBA 4, HBD 2, PSA 84.86, QED 0.86
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)N[C@H](C=O)[C@@H](C)O)NC1=O
InChIKey: KBXJEGQBFLLJFL-ILNSAXFWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards somatostatin receptor type 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1031.27
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: HFLJXACCXCUGOQ-OZHBEKPPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration against human somatostatin receptor type 2 in CC531 cells
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1060.27
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIKey: FGJYYZXNIMNFLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor using porcine cortical membrane and [3H]-8-OH-DPAT as radioligand 
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.4, ALogP 4.01, HBA 4, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): O=Cn1ccnc1N(CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1
InChIKey: CLSNKIHVANMMMC-QFIPXVFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against Opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 C 
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 443.51, ALogP 2.71, HBA 6, HBD 0, PSA 78.75, QED 0.4
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1C1CCN(Cc2ccccc2)CC1
InChIKey: FYIOTRBYXPMEGE-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against Opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 C 
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 375.47, ALogP 3.04, HBA 3, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CSC3)c(F)c2)c1
InChIKey: WYUBDBDYCRQNCK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 373.4, ALogP 3.57, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): COc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: MYEJDVPGYUELCG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.36, ALogP 4.14, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CN(CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)c1ccccc1
InChIKey: YUSCAAHQWLTSSG-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 349.43, ALogP 2.9, HBA 3, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)COC1
InChIKey: MSTKYRFDVPTMGG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 429.3, ALogP 3.88, HBA 4, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCN1CCCCC1
InChIKey: NVEMUXYGTVZYIT-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H](+)-pentazocine upon incubation for 150 minutes at 22 degree C
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.4, ALogP 1.86, HBA 3, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3CN2C(=S)N1CCN1CCCCC1
InChIKey: IMLAHLVKCVWMCT-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H](+)-pentazocine upon incubation for 150 minutes at 22 degree C
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 329.47, ALogP 2.03, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)c(I)c2)CSSC[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: NLXPTLGDCWKOIP-OZHBEKPPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration against human somatostatin receptor type 2 in CC531 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1201.18
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)CSC1
InChIKey: RNGPMGBNTLQLBV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.37, ALogP 4.6, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): CN1CCN(CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)CC1
InChIKey: DFCSHEJXKCQTBI-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 328.42, ALogP 0.62, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): CN(C)CCCN1CCN(CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)CC1
InChIKey: HZEKTLNVJWUDTD-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.54, ALogP 0.94, HBA 5, HBD 0, PSA 50.34, QED 0.64
Compound (SMILES): O=C1N(CCN2CCCCC2)C[C@@H]2Cc3ccccc3CN12
InChIKey: NYRUMQLDGMIGKK-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H](+)-pentazocine upon incubation for 150 minutes at 22 degree C
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 299.42, ALogP 2.33, HBA 2, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): c1ccc2c(c1)C[C@H]1CN(CCN3CCCCC3)CN1C2
InChIKey: RINWTRBQNVRUTN-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H](+)-pentazocine upon incubation for 150 minutes at 22 degree C
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 285.43, ALogP 2.17, HBA 3, HBD 0, PSA 9.72, QED 0.84
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: RXPUMNFUMCDGIS-USTIMPPJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration against human somatostatin receptor type 2 in CC531 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1075.29
Compound (SMILES): O=C1[C@@H]2Cc3ccc(O)cc3CN2C(=O)N1CCN1CCCCC1
InChIKey: GSXRASCGXBFYRC-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H](+)-pentazocine upon incubation for 150 minutes at 22 degree C
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.4, ALogP 1.57, HBA 4, HBD 1, PSA 64.09, QED 0.86
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)COC1
InChIKey: JSEKZLAYFLSOEN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 465.28, ALogP 4.16, HBA 4, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CSC1
InChIKey: ZCGVADUBWSUANX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.35, ALogP 4.88, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1
InChIKey: BXGWKSJDQKSXDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): O=C(CN1CCCN(C(=O)N2CCOCC2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: AIRXCRBTHKHYBD-BTOHDXCHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 567.6, ALogP -0.33, HBA 8, HBD 3, PSA 157.82, QED 0.41
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1
InChIKey: CTILPMYYGZYYLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): CCNCCc1cccnc1
InChIKey: BLMSDGDROBLBIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 150.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)Nc2ccccc2)cc1Cl
InChIKey: POUXOERQTVYJPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.86, ALogP 1.28, HBA 5, HBD 4, PSA 161.45, QED 0.6
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1
InChIKey: QGHSHYIQOYQWHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.27, ALogP 0.75, HBA 7, HBD 2, PSA 132.11, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: RBZAVELWMBXTLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned Carbonic anhydrase I by the CO2 hydration method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 245.28, ALogP 0.09, HBA 4, HBD 1, PSA 94.3, QED 0.76
Compound (SMILES): CC1=CS(=O)(=O)c2cc(S(N)(=O)=O)ccc21
InChIKey: KODFDATUXCTWIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned Carbonic anhydrase I by the CO2 hydration method
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 259.31, ALogP 0.48, HBA 4, HBD 1, PSA 94.3, QED 0.79
Compound (SMILES): CCN(C)CCc1cnccc1OC
InChIKey: NPEQTKAGKXQEPX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 194.28, ALogP 1.58, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CCN(C)CCc1cnccc1N
InChIKey: TULVRYOLTKEOHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 179.27, ALogP 1.16, HBA 3, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): CCN(C)CCc1cncc(Br)c1
InChIKey: VNLVYBGWJONGOZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 243.15, ALogP 2.34, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): CCN(C)CCc1cncc(Cl)c1
InChIKey: XOZJOBNIXYZTMA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 198.7, ALogP 2.23, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): NS(=O)(=O)c1nnc(N[S+]([O-])c2ccc([N+](=O)[O-])cc2)s1
InChIKey: BEULGLCETLDRNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.38, ALogP 0.23, HBA 9, HBD 2, PSA 164.17, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: ONXVIWURXZZGRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 274.28, ALogP 0.03, HBA 7, HBD 2, PSA 128.18, QED 0.76
Compound (SMILES): CCNS(=O)(=O)c1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: IJTUHIACNUHKKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned Carbonic anhydrase I by the CO2 hydration method
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 273.34, ALogP 0.74, HBA 4, HBD 1, PSA 80.31, QED 0.88
Compound (SMILES): O=S1(=O)C=Cc2ccc(S(=O)(=O)NCC3CC3)cc21
InChIKey: ZURFJJKHQQZNHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned Carbonic anhydrase I by the CO2 hydration method
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 299.37, ALogP 1.13, HBA 4, HBD 1, PSA 80.31, QED 0.9
Compound (SMILES): O=S1(=O)C=Cc2ccc(S(=O)(=O)NCc3ccccc3)cc21
InChIKey: QCDOHNLYEMKNFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned Carbonic anhydrase I by the CO2 hydration method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 1.92, HBA 4, HBD 1, PSA 80.31, QED 0.93
Compound (SMILES): CCN(C)CCc1cncc(OC)c1
InChIKey: TUZJJRRFQCSPAI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 194.28, ALogP 1.58, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CCN(C)CCc1cncc(C)c1
InChIKey: CSHINQMWAQSNOJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 178.28, ALogP 1.88, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CCCc1cncc(CCN(C)CC)c1
InChIKey: PJMFPDQNWJFIAI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 206.33, ALogP 2.53, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCN(C)CCc1ccc(C)nc1
InChIKey: RIBCHPXNYZDOTB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 178.28, ALogP 1.88, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CCN(C)CCc1ccc(Cl)nc1
InChIKey: JKOQYYPZTNWHAE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 198.7, ALogP 2.23, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1c[nH]c2c(N3CCNCC3)cccc12
InChIKey: ROLMXIQSKFYWJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 375.88, ALogP 3.06, HBA 4, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)CC2
InChIKey: OTANTTWNYRHXMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned Carbonic anhydrase I by the CO2 hydration method
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 247.3, ALogP -0.34, HBA 4, HBD 1, PSA 94.3, QED 0.73
Compound (SMILES): CCCCOC1CS(=O)(=O)c2cc(S(N)(=O)=O)ccc21
InChIKey: GUWYKWYVOAMUBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned Carbonic anhydrase I by the CO2 hydration method
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 319.4, ALogP 0.98, HBA 5, HBD 1, PSA 103.53, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)CC2OCc1ccccc1
InChIKey: GZAHTYXBJOEZLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned Carbonic anhydrase I by the CO2 hydration method
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 353.42, ALogP 1.38, HBA 5, HBD 1, PSA 103.53, QED 0.89
Compound (SMILES): CCN(C)CCc1ccc(CCc2ccc(OC)cc2)nc1
InChIKey: CGPWIWKXIOERQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.37, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(N3CCNCC3)nccc12
InChIKey: WHLLZNPWIBHYQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 342.42, ALogP 1.81, HBA 5, HBD 2, PSA 78.09, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(N3CCNCC3)ccnc12
InChIKey: KHIJEAQNOXABCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.42, ALogP 1.81, HBA 5, HBD 2, PSA 78.09, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C=CS2(=O)=O
InChIKey: AHLFFQHMSPCBHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned Carbonic anhydrase I by the CO2 hydration method
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 245.28, ALogP 0.09, HBA 4, HBD 1, PSA 94.3, QED 0.76
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C=CS3(=O)=O)c1
InChIKey: IPCOPLUGHCZSBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned Carbonic anhydrase I by the CO2 hydration method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.25, HBA 5, HBD 1, PSA 89.54, QED 0.91
Compound (SMILES): C[C@H](CCOc1ccc(-c2ccc(Cl)cc2)cc1)CCN1CCN(c2ccncc2)C1=O
InChIKey: MKZAASYEYXYPHA-FQEVSTJZSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibitory activity against Echovirus 9 using plaque reduction assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 449.98, ALogP 6.14, HBA 3, HBD 0, PSA 45.67, QED 0.39
Compound (SMILES): C[C@@H](CCOc1ccc(-c2ccc(Cl)cc2)cc1)CCN1CCN(c2ccncc2)C1=O
InChIKey: MKZAASYEYXYPHA-HXUWFJFHSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibitory activity against Echovirus 9 using plaque reduction assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 449.98, ALogP 6.14, HBA 3, HBD 0, PSA 45.67, QED 0.39
Compound (SMILES): Cn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cccc(N3CCNCC3)c21
InChIKey: YEGMEBCQMGPVOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 389.91, ALogP 3.07, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)c1coc2c(N3CCNCC3)cccc12
InChIKey: HEUUCWHNGSXCEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 342.42, ALogP 2.68, HBA 5, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): Cn1c(=O)c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc21
InChIKey: MBTCZBZTIMYUQY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against Cytochrome P450 2C9
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.78, ALogP 4.12, HBA 4, HBD 2, PSA 62.46, QED 0.7
Compound (SMILES): CCN(C)CCc1ccc(Br)nc1
InChIKey: ABEWROGWCWJQBC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 243.15, ALogP 2.34, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCN(C)CCc1ccc(CCc2ccc(Cl)cc2)nc1
InChIKey: IIGLLBOLPLDAEZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.85, ALogP 4.01, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)c1csc2c(N3CCNCC3)cccc12
InChIKey: HDLSZDFKDVHVEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 358.49, ALogP 3.14, HBA 5, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): Cc1c(S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)sc2ccc(Cl)cc12
InChIKey: BWSUCEKJIUFWEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 446, ALogP 4.46, HBA 6, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): CC(=O)CC1Oc2ccc(Cl)cc2-c2c1c(O)nc1ccc(C(F)(F)F)cc21
InChIKey: IPPIXSQPQWENKN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against Cytochrome P450 2C9
Measurement: IC50 = 19490 nM (pChEMBL 4.710000038146973)
Descriptors: MW 407.77, ALogP 5.69, HBA 4, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)cccc21
InChIKey: OPAMDWUUNKYGOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 341.44, ALogP 2.29, HBA 5, HBD 1, PSA 54.34, QED 0.79
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1ccc2c(N3CCNCC3)cccc21
InChIKey: DBTQINMSHFJBLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 375.88, ALogP 2.94, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): O=C1Cc2c(O)nc3ccc(C(F)(F)F)cc3c2-c2cc(Cl)ccc2O1
InChIKey: UGMKZYJIDVMZEA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against Cytochrome P450 2C9
Measurement: IC50 = 12450 nM (pChEMBL 4.909999847412109)
Descriptors: MW 379.72, ALogP 4.74, HBA 4, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): Oc1nc2ccccc2c(Cc2ccccc2)c1-[n+]1ccccc1
InChIKey: ILHIMIGRJMQFDH-UHFFFAOYSA-O
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against Cytochrome P450 2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 3.81, HBA 2, HBD 1, PSA 37, QED 0.58
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)cccc21
InChIKey: IWFWMNHBEFSLTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 375.88, ALogP 2.94, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1ccc2c(N3CCNCC3)cccc21
InChIKey: MSRIYFDZDOEYAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.88, ALogP 2.94, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): CCN(CC)C[C@H](O)CSc1c(O)nc2ccc(C(F)(F)F)cc2c1-c1cc(Cl)ccc1O
InChIKey: QLZFEFLJXAQBPU-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against Cytochrome P450 2C9
Measurement: IC50 = 37660 nM (pChEMBL 4.420000076293945)
Descriptors: MW 500.97, ALogP 5.78, HBA 6, HBD 3, PSA 76.82, QED 0.34
Compound (SMILES): CCN(CC)C[C@@H](O)CSc1c(O)nc2ccc(C(F)(F)F)cc2c1-c1cc(Cl)ccc1O
InChIKey: QLZFEFLJXAQBPU-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against Cytochrome P450 2C9
Measurement: IC50 = 50680 nM (pChEMBL 4.289999961853027)
Descriptors: MW 500.97, ALogP 5.78, HBA 6, HBD 3, PSA 76.82, QED 0.34
Compound (SMILES): O=S(=O)(c1ccccn1)n1ccc2c(N3CCNCC3)cccc21
InChIKey: UHAHSGIYCXPORE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 342.42, ALogP 1.68, HBA 6, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cc(Cl)c2c(N3CCNCC3)cccc21
InChIKey: JQVJNMUSHFGIKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 410.33, ALogP 3.59, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): N#CCn1c(=O)c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc21
InChIKey: AWLCGHPEKZDBDT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition against Cytochrome P450 1A2 prepared from baculovirus-infected insect cells using 3-cyano-7-ethoxycoumarin
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.79, ALogP 4.1, HBA 5, HBD 2, PSA 86.25, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)c(Cl)ccc21
InChIKey: IAOGIUYLCUOQQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 410.33, ALogP 3.59, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N3CCNCC3)ccc(Cl)c21
InChIKey: BJWONGXVVAAEEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 410.33, ALogP 3.59, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): NC(=O)Cn1c(=O)c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc21
InChIKey: GQCGJUPPZILNPJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition against Cytochrome P450 1A2 prepared from baculovirus-infected insect cells using 3-cyano-7-ethoxycoumarin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.81, ALogP 3.07, HBA 5, HBD 3, PSA 105.55, QED 0.57
Compound (SMILES): Cc1cn(S(=O)(=O)c2cccc(Cl)c2)c2cccc(N3CCNCC3)c12
InChIKey: VNWDHDAOGHRJGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 389.91, ALogP 3.25, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): Cc1cc2c(N3CCNCC3)cccc2n1S(=O)(=O)c1cccc(Cl)c1
InChIKey: RELSVNUYHIHVHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 389.91, ALogP 3.25, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): O=c1c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2n1Cc1nn[nH]n1
InChIKey: SAUCOGITCIJPAS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition against Cytochrome P450 1A2 prepared from baculovirus-infected insect cells using 3-cyano-7-ethoxycoumarin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.82, ALogP 3.14, HBA 7, HBD 3, PSA 116.92, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KPLRLDFXFOARQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 250.3, ALogP -0.29, HBA 4, HBD 2, PSA 106.33, QED 0.77
Compound (SMILES): N#Cc1ccc2c(ccn2S(=O)(=O)c2cccc(Cl)c2)c1N1CCNCC1
InChIKey: UHNQCIMNUOOBKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.89, ALogP 2.81, HBA 6, HBD 1, PSA 78.13, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)c(Cl)ccc21
InChIKey: LNOAWMRNRLHSQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 375.88, ALogP 2.94, HBA 5, HBD 1, PSA 54.34, QED 0.76
Compound (SMILES): COc1ccncc1C1CCCN1C
InChIKey: BMUIGBRHRHUIOZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 2015 nM (pChEMBL 5.699999809265137)
Descriptors: MW 192.26, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CN1CCCC1c1cnccc1N
InChIKey: WDZYKJBMQJQBNJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 3150 nM (pChEMBL 5.5)
Descriptors: MW 177.25, ALogP 1.43, HBA 3, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CUBGOIMLFMYWDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 305.36, ALogP 2.04, HBA 4, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1ccc2c(N3CCNCC3)c(Cl)ccc21
InChIKey: NPQVMTFUOLJIOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 410.33, ALogP 3.59, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1ccc2c(N3CCNCC3)c(Cl)ccc21
InChIKey: BAANHTOIHZPKBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.33, ALogP 3.59, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): O=C(CN1CCCN(C(=O)c2ccccc2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: SBUCJVQCFYRRKC-WHQCUXSLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50  19 nM (pChEMBL 7.7210001945495605)
Descriptors: MW 558.59, ALogP 1.06, HBA 7, HBD 3, PSA 145.35, QED 0.38
Compound (SMILES): O=C(CN1CCCN(C(=O)c2ccccc2)C[C@H](NC(=O)c2nccc3ccccc23)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: IHIVFURWIXMBQM-SIPOYVIUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 559.58, ALogP 0.46, HBA 8, HBD 3, PSA 158.24, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)N1CCCN(CC(=O)N[C@H]2CC(=O)OC2O)C(=O)[C@@H](NC(=O)c2ccc3ccccc3c2)C1
InChIKey: BTHOKXQBJVTFEI-KUVJNVSYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 588.62, ALogP 1.07, HBA 8, HBD 3, PSA 154.58, QED 0.35
Compound (SMILES): COc1cccc(C(=O)N2CCCN(CC(=O)N[C@H]3CC(=O)OC3O)C(=O)[C@@H](NC(=O)c3ccc4ccccc4c3)C2)c1
InChIKey: QRXOMHAALWFFRV-PIMKWFGFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50  15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 588.62, ALogP 1.07, HBA 8, HBD 3, PSA 154.58, QED 0.35
Compound (SMILES): O=C(CN1CCCN(C(=O)c2cccc(F)c2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: LEKLHDBVCHIYNK-WHQCUXSLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50  22 nM (pChEMBL 7.6579999923706055)
Descriptors: MW 576.58, ALogP 1.2, HBA 7, HBD 3, PSA 145.35, QED 0.37
Compound (SMILES): O=C(CN1CCCN(C(=O)N2CCNCC2)C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
InChIKey: ZZGHMGOPZUKHQF-BTOHDXCHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C
Measurement: IC50  24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 566.62, ALogP -0.75, HBA 8, HBD 4, PSA 160.62, QED 0.34
Compound (SMILES): Cc1cncc(C2CCCN2C)c1
InChIKey: WPPLPODBERCBRQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 176.26, ALogP 2.16, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C(/S)Nc2ccccc2)cc1
InChIKey: AKLUFDPGZLGUIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.43, ALogP 2.23, HBA 3, HBD 3, PSA 84.55, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccn1)n1ccc2c(N3CCNCC3)c(Cl)ccc21
InChIKey: YKJAYWYRGOVBDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 376.87, ALogP 2.34, HBA 6, HBD 1, PSA 67.23, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1ccc2c(N3CCNCC3)c(Cl)ccc21
InChIKey: ZGXQWBKTMYXZPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.94, ALogP 4.09, HBA 5, HBD 1, PSA 54.34, QED 0.54
Compound (SMILES): CCCc1cncc(C2CCCN2C)c1
InChIKey: HDNVCFZMZRSBIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 204.32, ALogP 2.8, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(/S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PVSWUJNBHHDSMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.53, ALogP 0.92, HBA 5, HBD 4, PSA 144.71, QED 0.32