lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: DNBXGTICJYDFDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 320.18, ALogP -0.13, HBA 5, HBD 3, PSA 146.34, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CCC2)cc1
InChIKey: GJGZQTGPOKPFES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.4, ALogP 4.32, HBA 2, HBD 0, PSA 34.14, QED 0.84
Compound (SMILES): c1ccc(SCC2=NCCN2)cc1
InChIKey: GIQAYVPAOSOICV-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 192.29, ALogP 1.78, HBA 3, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): N=C(N)C1OCc2ccccc2O1
InChIKey: YHGDZQUUDOZXID-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 178.19, ALogP 0.86, HBA 3, HBD 2, PSA 68.33, QED 0.49
Compound (SMILES): c1ccc2cc(OCC3=NCCN3)ccc2c1
InChIKey: OYIHXXLZTZOIOR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 226.28, ALogP 2.22, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): COc1ccc2ccccc2c1C1=NCCN1
InChIKey: FDYRLMVRTVRXTB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 2.2, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): c1cc2c3c(c1)OC(C1=NCCN1)CN3CC2
InChIKey: CRDZGGCGDUSBFI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 229.28, ALogP 0.81, HBA 4, HBD 1, PSA 36.86, QED 0.77
Compound (SMILES): c1ccc2c(c1)ccc1oc(C3=NCCN3)cc12
InChIKey: YIWNOGBGZJDPBM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 236.27, ALogP 2.94, HBA 3, HBD 1, PSA 37.53, QED 0.71
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccc(F)cc21
InChIKey: JMXUOJSCQIKAFV-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 235.26, ALogP 1.02, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)OC(C1=NCCN1)CN2C
InChIKey: NMIOWUYTWNFIQG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 231.3, ALogP 1.19, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): c1cncc(C2=NCCN2)c1
InChIKey: MBRFGGHJIHPHGK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 147.18, ALogP 0.43, HBA 3, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): c1cc(C2=NCCN2)ccn1
InChIKey: MWJNDHSPXOXMIH-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 147.18, ALogP 0.43, HBA 3, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): CSc1ccccc1C1=NCCN1
InChIKey: KYEXGIWSIMEWME-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 192.29, ALogP 1.76, HBA 3, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): Cc1ccccc1C1=NCCN1
InChIKey: ZNWOXGIEIAGCQA-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 160.22, ALogP 1.34, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): Fc1cc(F)cc(C2=NCCN2)c1
InChIKey: HTUSCWWJOOQGRN-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 182.17, ALogP 1.31, HBA 2, HBD 1, PSA 24.39, QED 0.7
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCC(=O)O)c1OC
InChIKey: ZKQGKWNKNGLJIB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity for Escherichia coli Dihydrofolate reductase
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 334.33, ALogP 0.71, HBA 8, HBD 3, PSA 142.81, QED 0.67
Compound (SMILES): C/C(=C\c1ccccc1)C1=NCCN1
InChIKey: LQLTUSNXGOKGTB-MDZDMXLPSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 186.26, ALogP 2.09, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): CN1C(=O)C(C)(C2=NCCN2)Oc2ccccc21
InChIKey: MORACZYBZBHBFR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 245.28, ALogP 0.8, HBA 4, HBD 1, PSA 53.93, QED 0.8
Compound (SMILES): c1ccc(-c2ncc[nH]2)cc1
InChIKey: ZCUJYXPAKHMBAZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: Kd = 3000000 nM (pChEMBL 2.5199999809265137)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): C1=C(C2=NCCN2)COc2ccccc21
InChIKey: UZIZYNGEOMYAGP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 200.24, ALogP 1.46, HBA 3, HBD 1, PSA 33.62, QED 0.74
Compound (SMILES): CC1CN=C(c2ccccc2)N1
InChIKey: JJUVAPMVTXLLFR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 160.22, ALogP 1.42, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): c1coc(C2=NCCN2)c1
InChIKey: IOTMYJAUZMRWCJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 136.15, ALogP 0.63, HBA 3, HBD 1, PSA 37.53, QED 0.61
Compound (SMILES): Cc1ccsc1C1=NCCN1
InChIKey: MCGKHSFUMBTMDI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 166.25, ALogP 1.41, HBA 3, HBD 1, PSA 24.39, QED 0.67
Compound (SMILES): c1csc(C2=NCCN2)c1
InChIKey: WKJSKRCSMISIOY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 152.22, ALogP 1.1, HBA 3, HBD 1, PSA 24.39, QED 0.64
Compound (SMILES): CN(CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)CC1CC1
InChIKey: ALTIXRRWNZGIQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 329.48, ALogP 4.18, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CSc1ccc(C2=NCCN2)cc1
InChIKey: DFPWUZZLUNYLRX-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 192.29, ALogP 1.76, HBA 3, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): CCc1cccc(C2=NCCN2)c1
InChIKey: JUUWAXUXFFJAPL-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 174.25, ALogP 1.6, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): c1ccc(CCC2=NCCN2)cc1
InChIKey: CPMMXSDLEOJRHI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 174.25, ALogP 1.62, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CC(C)(C)OCC12CC(C(=O)Oc3ccccc3)C(c3ccco3)N1C(=O)CN(CCCCc1ccccc1)C2=O
InChIKey: FTMMLBKMKNGYHV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against human hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by p-nitrophenyl butyrate (PNPB) assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 558.68, ALogP 5.19, HBA 6, HBD 0, PSA 89.29, QED 0.19
Compound (SMILES): Cc1cccc2c1OC(C1=NCCN1)CN2C
InChIKey: BGCYQKUTUDBVPZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 231.3, ALogP 1.19, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): Cc1ccc2c3c1CCCN3CC(C1=NCCN1)O2
InChIKey: MBCWQFFIZUQOAP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 257.34, ALogP 1.51, HBA 4, HBD 1, PSA 36.86, QED 0.83
Compound (SMILES): c1ccc2c(c1)NCC(C1=NCCN1)O2
InChIKey: YNANOBAASXATSK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 203.25, ALogP 0.86, HBA 4, HBD 2, PSA 45.65, QED 0.71
Compound (SMILES): c1cnc(C2=NCCN2)cn1
InChIKey: BPVJVLWAEUGIFF-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 148.17, ALogP -0.17, HBA 4, HBD 1, PSA 50.17, QED 0.6
Compound (SMILES): Cc1c(C#N)cccc1C1=NCCN1
InChIKey: OUQIQXBTMFCYJH-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 185.23, ALogP 1.22, HBA 3, HBD 1, PSA 48.18, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(C2=NCCN2)cc(C(C)(C)C)c1O
InChIKey: GPPBAUWVETWTFW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 274.41, ALogP 3.34, HBA 3, HBD 2, PSA 44.62, QED 0.82
Compound (SMILES): c1ccc2c(c1)OCC(c1ncc[nH]1)O2
InChIKey: CAMUYLMNJLOGGU-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 202.21, ALogP 1.92, HBA 3, HBD 1, PSA 47.14, QED 0.77
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)n[nH]1
InChIKey: RPFUCBPCSIJVSM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 209.64, ALogP 1.78, HBA 4, HBD 3, PSA 79.62, QED 0.7
Compound (SMILES): c1ccc2c(OCC3=NCCN3)cccc2c1
InChIKey: REQHONMNWKPBNA-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 226.28, ALogP 2.22, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): c1ccc2c3c(ccc2c1)OC(C1=NCCN1)C3
InChIKey: MUJUFNFDJQUVPB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 238.29, ALogP 2.15, HBA 3, HBD 1, PSA 33.62, QED 0.83
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: XXNQRMGSCMZMGD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 478.43, ALogP 1.33, HBA 7, HBD 2, PSA 123.03, QED 0.55
Compound (SMILES): COCCOC(=O)C1CC2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1
InChIKey: ABWHIYZVZKKQNR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against human hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by p-nitrophenyl butyrate (PNPB) assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 574.67, ALogP 4.18, HBA 7, HBD 0, PSA 98.52, QED 0.21
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2ccncc2)c1=O)C(=O)C(F)(F)F
InChIKey: UTKFBCLYFMQFLR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 529.52, ALogP 3.5, HBA 6, HBD 3, PSA 122.19, QED 0.39
Compound (SMILES): c1ccc(C(CC2=NCCN2)c2ccccc2)cc1
InChIKey: RATCNRNTKXYAHW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 250.35, ALogP 3.21, HBA 2, HBD 1, PSA 24.39, QED 0.88
Compound (SMILES): CN1C[C@H](C(=O)Nc2nccs2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: FARIHHBFWQQJLW-XNRPHZJLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 352.46, ALogP 3.22, HBA 4, HBD 2, PSA 61.02, QED 0.74
Compound (SMILES): Nc1nc2ccc(Cl)cc2[nH]1
InChIKey: PDOCNPCPPLPXRV-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reduction of cytochrome c
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 167.6, ALogP 1.8, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): c1ccc(C2=NCCN2)nc1
InChIKey: BPPSPXOWNGOEGL-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 147.18, ALogP 0.43, HBA 3, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): CN1C[C@H](C(=O)Nc2nccs2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: ZPSZJXUFHHHORF-IDHHARJASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.57, ALogP 4.52, HBA 4, HBD 2, PSA 61.02, QED 0.66
Compound (SMILES): COC(=O)CCCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: AZWSSPCDBGNRKM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity for Escherichia coli Dihydrofolate reductase
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 418.49, ALogP 2.75, HBA 9, HBD 2, PSA 131.81, QED 0.39
Compound (SMILES): CC(Oc1ccccc1)C1=NCCN1
InChIKey: MDFFTELFADBPIZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 190.25, ALogP 1.46, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): c1ccc2c(c1)OC(C1=NCCN1)CS2
InChIKey: NHKWHEDMJNHDOH-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 220.3, ALogP 1.54, HBA 4, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): O=c1c(C2=NCCN2)coc2ccccc12
InChIKey: ARUUZIRPDXEKKR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 214.22, ALogP 1.14, HBA 4, HBD 1, PSA 54.6, QED 0.77
Compound (SMILES): c1ccc(-c2ccccc2OCC2=NCCN2)cc1
InChIKey: BPRZPBVOIULUSI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C=C/CC2CC2)cc2c1OCC2(C)C
InChIKey: OYCUPESDNTUONE-SOFGYWHQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 312.45, ALogP 5.19, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): CN1CC(C)(C2=NCCN2)Oc2ccccc21
InChIKey: WBVNAGISCJISQM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 1.28, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): Cc1ccc(C2=NCCN2)cc1F
InChIKey: KALBCZISKISWJH-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 178.21, ALogP 1.48, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): CN1C[C@H](CNC(=O)c2ccccc2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: OJMHZETUZYJZAI-XVWGUNQUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 415.58, ALogP 4.86, HBA 2, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): CN1C[C@H](CNC(=O)c2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: MJSUQPQBXGYQHP-NYSBEXSLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 359.47, ALogP 3.56, HBA 2, HBD 2, PSA 48.13, QED 0.75
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: REJFPXMKRRYBSC-UCNVEGJOSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity for rodent 5-hydroxytryptamine 5A receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 4.05, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccncc2)c1=O)C(=O)C(F)(F)F
InChIKey: SVIANZQCDOJOQO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 530.5, ALogP 3.93, HBA 7, HBD 2, PSA 119.39, QED 0.43
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: WNVXZCMENBYWES-XNRPHZJLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 381.87, ALogP 3.21, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: LYIXVNJIOYBMOA-JNAXZKDPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.6, ALogP 3.44, HBA 3, HBD 3, PSA 60.16, QED 0.66
Compound (SMILES): CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VNRVWDFBQJATNK-XGWLTEMNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 356.5, ALogP 2.14, HBA 3, HBD 3, PSA 60.16, QED 0.72
Compound (SMILES): Cc1ccc(F)cc1C1=NCCN1
InChIKey: BFPYWLKPNGRCJW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 178.21, ALogP 1.48, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): N#CCCOC(=O)C1CC2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1
InChIKey: HLYBPBXTHCHLMG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against human hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by p-nitrophenyl butyrate (PNPB) assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 569.66, ALogP 4.45, HBA 7, HBD 0, PSA 113.08, QED 0.22
Compound (SMILES): Fc1ccc(C2=NCCN2)c(Cl)c1
InChIKey: BTEWTVYTSYJQGF-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 198.63, ALogP 1.83, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): CC(C)C(NC(=O)Cn1cccc(N)c1=O)C(=O)C(F)(F)F
InChIKey: RPVAQYWPIDBFHT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 319.28, ALogP 0.7, HBA 5, HBD 2, PSA 94.19, QED 0.84
Compound (SMILES): c1ccc2c(c1)cc(C1=NCCN1)c1ccccc12
InChIKey: KSHHDMBEBWKJAO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 246.31, ALogP 3.34, HBA 2, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): c1cc2c(cc1C1=NCCN1)OCO2
InChIKey: DINTYXOWAMJKHQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 190.2, ALogP 0.77, HBA 4, HBD 1, PSA 42.85, QED 0.71
Compound (SMILES): COC(=O)C1CC2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1
InChIKey: HSVVVXHRAQHIAQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against human hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by p-nitrophenyl butyrate (PNPB) assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 530.62, ALogP 4.16, HBA 6, HBD 0, PSA 89.29, QED 0.27
Compound (SMILES): CC(C)Oc1ccccc1OC(C)C1=NCCN1
InChIKey: YQBKUZKHVPTFOO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.33, ALogP 2.24, HBA 4, HBD 1, PSA 42.85, QED 0.87
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: CQMXKYDRFMRPTO-QGPMSJSTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 437.98, ALogP 4.51, HBA 4, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: FLTZEKITQLGBQU-CDHAZOANSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.46, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CC(C)(C)c1ccccc1OCC1=NCCN1
InChIKey: QJYVGAUJEPKKQH-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 232.33, ALogP 2.36, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): CC(C)Oc1ccccc1OCC1=NCCN1
InChIKey: ZRUHGVAUKVWJED-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 234.3, ALogP 1.85, HBA 4, HBD 1, PSA 42.85, QED 0.85
Compound (SMILES): Cc1ccccc1OCC1=NCCN1
InChIKey: LIIJLEAHKIDAJX-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 190.25, ALogP 1.38, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: HXGXZOPMFRVLIW-KJXAQDMKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.69, ALogP 3.94, HBA 4, HBD 2, PSA 71.68, QED 0.66
Compound (SMILES): C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VLMZMRDOMOGGFA-WDBKCZKBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 240.35, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(N)c1=O)C(=O)C(F)(F)F
InChIKey: DKUKYMJFBPYFSS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 395.38, ALogP 2.37, HBA 5, HBD 2, PSA 94.19, QED 0.79
Compound (SMILES): CN1C[C@H](CNC(=O)c2ccccc2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: MOWAUISIARUDCJ-AMHTUMDSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.58, ALogP 4.86, HBA 2, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: IKICLORDJDWQQL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 1-lipoxygenase (LOX)in RBL cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 274.4, ALogP 4.64, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): c1ccc(OCC2=NCCN2)cc1
InChIKey: GRMJZZBFHKTYDJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 176.22, ALogP 1.07, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: DENVMYPRJDLGGR-BPUDTRNYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.61, ALogP 5.35, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)CN2CCOCC2)c1=O)C(=O)C(F)(F)F
InChIKey: DLHJWVOSADZOLP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 522.52, ALogP 2.06, HBA 7, HBD 2, PSA 109.74, QED 0.52
Compound (SMILES): CC(C)CO
InChIKey: ZXEKIIBDNHEJCQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 74.12, ALogP 0.63, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): O=Cc1ccc(O)cc1
InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P80404
Assay: Inhibitory activity against GABAT
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 122.12, ALogP 1.2, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): Oc1ccc(O)cc1
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): N=C(N)Nc1cccc(Cl)c1
InChIKey: DWLMIHRZURMFAQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: Inhibition of human OCT3 expressed in HEK293 cells assessed as decrease in uptake of substrate [3H]MPP+ after 1 min by liquid scintillation counting method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 169.62, ALogP 1.65, HBA 1, HBD 3, PSA 61.9, QED 0.44
Compound (SMILES): Oc1ccc2ccccc2c1
InChIKey: JWAZRIHNYRIHIV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 144.17, ALogP 2.55, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): Nc1ccccc1
InChIKey: PAYRUJLWNCNPSJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 93.13, ALogP 1.27, HBA 1, HBD 1, PSA 26.02, QED 0.48
Compound (SMILES): CC(=O)O
InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Dissociation constant for binding to SH2 domain of p56 lck tyrosine kinase
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 60.05, ALogP 0.09, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)ccc3c2=O)cc1
InChIKey: PHJQRFRDGYRXSB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 508.45, ALogP 1.18, HBA 8, HBD 2, PSA 132.26, QED 0.47
Compound (SMILES): Nc1nccc(Nc2cccc(Cl)c2)n1
InChIKey: DEXXTSDSAGXBAR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Z-lyte FRET Assay: The inventors undertook a screen of the NCI Diversity set using a Z-lyte FRET assay (Kang et al. (2009); Wu et al. (2010)) to measure kinase inhibition.
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 220.66, ALogP 2.46, HBA 4, HBD 2, PSA 63.83, QED 0.82
Compound (SMILES): c1ccncc1
InChIKey: JUJWROOIHBZHMG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 79.1, ALogP 1.08, HBA 1, HBD 0, PSA 12.89, QED 0.45
Compound (SMILES): CCOC(C)=O
InChIKey: XEKOWRVHYACXOJ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 88.11, ALogP 0.57, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): COC(C)=O
InChIKey: KXKVLQRXCPHEJC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 74.08, ALogP 0.18, HBA 2, HBD 0, PSA 26.3, QED 0.38
Compound (SMILES): O=C(O)CCl
InChIKey: FOCAUTSVDIKZOP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 94.5, ALogP 0.31, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(=O)n(CC(=O)c3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: JEIJGIKFLZOMNZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 506.44, ALogP 1.01, HBA 8, HBD 2, PSA 140.1, QED 0.44
Compound (SMILES): c1c[nH]cn1
InChIKey: RAXXELZNTBOGNW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of purified mouse inducible nitric oxide synthase catalyzed [14C]L-citrulline production at a compound concentration of 1 mM in presence of 50 uM L-arginine
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 68.08, ALogP 0.41, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CCN3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: UBYXQHGKGLHIOW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 577.56, ALogP 1.12, HBA 9, HBD 2, PSA 135.5, QED 0.39
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(O)nc(O)nc2c1=O)C(=O)C(F)(F)F
InChIKey: ZNHHLURDTJYWSY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.4, ALogP 2.14, HBA 8, HBD 3, PSA 134.41, QED 0.51
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity for rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: UIRWGVLTPPSGEN-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in longitudinal muscle preparation of guinea pig ileum
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 612.75, ALogP -0.18, HBA 8, HBD 6, PSA 196.95, QED 0.16
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[S+](C)[O-])C(=O)O
InChIKey: BDERJSTZOMHTMH-JVYPIJEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in longitudinal muscle preparation of guinea pig ileum
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 617.73, ALogP -0.71, HBA 8, HBD 6, PSA 214.22, QED 0.13
Compound (SMILES): O=C(O)C(Cl)Cl
InChIKey: JXTHNDFMNIQAHM-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 128.94, ALogP 0.87, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(=O)n([C@H]3C[C@@H]3c3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: NYAMKHDFBPRZSF-LNKXUWQBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 504.47, ALogP 1.85, HBA 7, HBD 2, PSA 123.03, QED 0.51
Compound (SMILES): COc1cc(C=O)ccc1O
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
Target: Succinate-semialdehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P51649
Assay: Inhibitory activity against SSADH
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1
InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 122.12, ALogP 1.38, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Nc1ccc(C(=O)O)cc1
InChIKey: ALYNCZNDIQEVRV-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): CC(=O)Cn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)ccc2c1=O
InChIKey: QCYCQKKFHIKCGD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 444.37, ALogP -0.29, HBA 8, HBD 2, PSA 140.1, QED 0.6
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(=O)n(CC(=O)O)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: XOFCFVNEUVKTEB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 446.34, ALogP -0.79, HBA 8, HBD 3, PSA 160.33, QED 0.5
Compound (SMILES): c1ccc2c(C3=NCCN3)c3ccccc3cc2c1
InChIKey: BTWNHFWZJKHDPQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 246.31, ALogP 3.34, HBA 2, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): C1CCCC(C2=NCCN2)CC1
InChIKey: QXUOBFJYFPNSMK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 166.27, ALogP 1.96, HBA 2, HBD 1, PSA 24.39, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C2=NCCN2)cc1
InChIKey: OXPDCNJEKDOQEG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 203.24, ALogP 0.99, HBA 3, HBD 2, PSA 53.49, QED 0.75
Compound (SMILES): c1ccc2c(c1)COC(C1=NCCN1)O2
InChIKey: VAQMNZOSDDCMOS-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 204.23, ALogP 0.92, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(=O)CS(=O)(=O)CC2CC2)cc2c1OCC2(C)C
InChIKey: VFJATJUXSGULNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.51, ALogP 3.66, HBA 4, HBD 0, PSA 60.44, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(C(=O)C[S+]([O-])CC2CC2)cc2c1OCC2(C)C
InChIKey: ITPACPHPCYAFQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.51, ALogP 4, HBA 3, HBD 0, PSA 49.36, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(C(=O)CSCC2CC2)cc2c1OCC2(C)C
InChIKey: ROVIGEJGXWWFCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 332.51, ALogP 4.98, HBA 3, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2ccnc2)cc1
InChIKey: FLYGQJXMRPZYHQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 203.2, ALogP 1.84, HBA 4, HBD 0, PSA 60.96, QED 0.56
Compound (SMILES): Oc1ccc(-n2ccnc2)cc1
InChIKey: CYKCUAPYWQDIKR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 501187.23 nM (pChEMBL 3.299999952316284)
Descriptors: MW 160.18, ALogP 1.58, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): CC(C)=O
InChIKey: CSCPPACGZOOCGX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 58.08, ALogP 0.6, HBA 1, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(O)cc1
InChIKey: BTJIUGUIPKRLHP-UHFFFAOYSA-N
Target: Endolysin (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00720
Assay: Binding affinity to Enterobacteria phage T4 lysozyme L99A/M102H double mutant expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 139.11, ALogP 1.3, HBA 3, HBD 1, PSA 63.37, QED 0.47