lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O.[I-]
InChIKey: VVLMSCJCXMBGDI-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-SQJMNOBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacement of [3H]U-69593 radioligand
Measurement: Ki = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-UESPBHMZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2ccccc12
InChIKey: MMGAVKCAGQCFHS-LSDHQDQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.44, ALogP 4.78, HBA 2, HBD 0, PSA 17.29, QED 0.58
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-CDUCUWFYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) assessed as reduction in AGA*IA cleavage after 3 hrs by WST1 dye based colorimetric assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1297.3
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase derived from Lactobacillus casei
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 214.65, ALogP 2.58, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
InChIKey: NMARPFMJVCXSAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 353.43, ALogP 2.82, HBA 7, HBD 2, PSA 101.21, QED 0.68
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 (789 to 1356 residues) assessed as reduction in autophosphorylation at Y1175 residues using poly (Glu4Tyr1) peptide and ATP as substrate incubated for 60 mins by ADP-Glo Kinase Assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant COX2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIKey: HYYBABOKPJLUIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Compound was evaluated for inhibition of rat Slc18a2 in an ex vivo assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DTQNEFOKTXXQKV-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for binding affinity towards neurokinin NK1 receptor.
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: WYMSBXTXOHUIGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 275.2, ALogP 3.15, HBA 6, HBD 0, PSA 87.9, QED 0.43
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-SQJMNOBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards opioid Mu receptor using [3H]DAMGO as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-UESPBHMZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2ccccc12
InChIKey: MMGAVKCAGQCFHS-LSDHQDQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 304.44, ALogP 4.78, HBA 2, HBD 0, PSA 17.29, QED 0.58
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: C4LRQ6
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-CDUCUWFYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1297.3
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory activity against thymidylate synthase derived from Lactobacillus casei
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: TXCGAZHTZHNUAI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 214.65, ALogP 2.58, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-OAHLLOKOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
InChIKey: NMARPFMJVCXSAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 353.43, ALogP 2.82, HBA 7, HBD 2, PSA 101.21, QED 0.68
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIKey: HYYBABOKPJLUIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity at human GST-tagged PPARdelta ligand binding domain after 1 hr by time-resolved FRET analysis
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.93, ALogP 6.64, HBA 5, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DTQNEFOKTXXQKV-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in human IM-9 cells using [3H]SP as ligand.
Measurement: IC50 = 0.1698 nM (pChEMBL 9.770000457763672)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: WYMSBXTXOHUIGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of esterase activity of mouse carbonic anhydrase 13 by CO2 hydration method
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 275.2, ALogP 3.15, HBA 6, HBD 0, PSA 87.9, QED 0.43
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-SQJMNOBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-UESPBHMZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase E119V mutant activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 817.43 nM (pChEMBL 6.090000152587891)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-CDUCUWFYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 17863.2 nM (pChEMBL 4.75)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Uncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using ATP as substrate by capillary electrophoresis method
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1297.3
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase in the intact L1210 cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 214.65, ALogP 2.58, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1
InChIKey: HJUAKZYKCANOOZ-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.33, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1C
InChIKey: HYYBABOKPJLUIN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 241.29, ALogP 3.75, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 487.93, ALogP 6.64, HBA 5, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: WYMSBXTXOHUIGT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate measured for 30 secs by Ellman's method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 275.2, ALogP 3.15, HBA 6, HBD 0, PSA 87.9, QED 0.43
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-SQJMNOBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid kappa receptor using [3H]U-69593 as radioligand
Measurement: Ki = 3722 nM (pChEMBL 5.429999828338623)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-UESPBHMZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of Influenza B virus neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 60.59 nM (pChEMBL 7.21999979019165)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-CDUCUWFYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 7799.9 nM (pChEMBL 5.110000133514404)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Uncompetitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using p-Nph-5'-TMP as substrate after 15 mins by capillary electrophoresis method
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1297.3
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9800.1 nM (pChEMBL 5.010000228881836)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against the thymidylate synthase in the Permeabilized L1210 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 214.65, ALogP 2.58, HBA 2, HBD 1, PSA 46.53, QED 0.84