lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: YPEUTQKEMPFPKO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.16, ALogP 1.76, HBA 6, HBD 1, PSA 119.4, QED 0.62
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)NC1CCCCC1
InChIKey: ADFXKUOMJKEIND-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human full-length C-terminal His6-tagged sEH expressed in Escherichia coli BL21(DE3) cells using PHOME as substrate incubated with enzyme for 15 mins prior to substrate challenge for 50 mins by fluorescence plate reader analysis
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 224.35, ALogP 2.95, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: VPXVPJQOPRBXPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated 20 mins before substrate addition by Ellman method
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 632.89, ALogP 6.27, HBA 8, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: WAAXKNFGOFTGLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 394.85, ALogP 3.31, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: PPRRDFIXUUSXRA-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 390.41, ALogP 3.17, HBA 4, HBD 1, PSA 44.27, QED 0.74
Compound (SMILES): CN1CCCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: HWJXQZBZKJYOMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Antagonist activity at serotonin 5HT2A receptor assessed as effect on 5HT-induced isometric contractile force in isolated rings of pig coronary artery
Measurement: Kd = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): Cc1c(COc2ccc(CC(C)NCC(O)c3cc(O)cc(O)c3)cc2)no[n+]1[O-]
InChIKey: QBYBQBZWPRJWRE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Vasodilating activity against phenylephrine-induced contractions in rat thoracic aorta
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 415.45, ALogP 1.86, HBA 8, HBD 4, PSA 134.92, QED 0.39
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccccc1
InChIKey: JRTRLIXGJDPBSC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.31, ALogP 1.42, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: KSYONHWIFPZGSJ-UHFFFAOYSA-N
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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 304.33, ALogP 1.43, HBA 7, HBD 1, PSA 86.11, QED 0.92
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Cl)cc1
InChIKey: OEXSWCFRUVZCEN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.75, ALogP 2.07, HBA 6, HBD 1, PSA 76.88, QED 0.94
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Br)cc1
InChIKey: QSVDRGTXPDNZQZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.2, ALogP 2.18, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: WRZAQHCKPITACT-UHFFFAOYSA-N
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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.37, ALogP 1.6, HBA 8, HBD 1, PSA 103.18, QED 0.82
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16693 nM (pChEMBL 4.78000020980835)
Descriptors: MW 275.22, ALogP 1.66, HBA 6, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO
InChIKey: MBRHNTMUYWQHMR-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 207.27, ALogP 2.44, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: WIHMMKGUBDZGEG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTPgammaS from human recombinant dopamine D2 receptor expressed in CHO cells after 30 mins at 10 uM
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 537.74, ALogP 5.63, HBA 8, HBD 0, PSA 64.66, QED 0.2
Compound (SMILES): O=C(O)c1ccc2[nH]c3c(c2c1)CSCC3
InChIKey: KWLCAPKPQWXVPQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.29, ALogP 2.66, HBA 2, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: RKSORIGFRQYENG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT PH-domain (unknown origin) at 0.01 to 50 uM by SPR spectroscopy
Measurement: Kd = 0.474 nM (pChEMBL 9.319999694824219)
Descriptors: MW 259.26, ALogP 1.92, HBA 3, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): O=c1ccc2cc(O)ccc2o1
InChIKey: CJIJXIFQYOPWTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): O=c1ccc2ccc(O)c(O)c2o1
InChIKey: ATEFPOUAMCWAQS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1
InChIKey: IPBVFYCAVIISQF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.33, ALogP 3.3, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=c1cc(-c2cccc(O)c2O)oc2ccccc12
InChIKey: NAIMYXZJCNXCQD-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12
InChIKey: QZESEGHSLFKZIV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: OBWHQJYOOCRPST-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O
InChIKey: KTFLFGFPJQSPNR-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 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: SOXQLRMCWAKIPS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12
InChIKey: OFYPDAKTVZXXPC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12
InChIKey: JHGZYXRWZXMYBZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccccc3)oc2c1O
InChIKey: YUFKWMXGTOJNRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: QUPHEKFURGDWME-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12
InChIKey: KXPQYWKYYDYOCQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1OC
InChIKey: SMDGCFJQVYCATD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: YPEUTQKEMPFPKO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.16, ALogP 1.76, HBA 6, HBD 1, PSA 119.4, QED 0.62
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)NC1CCCCC1
InChIKey: ADFXKUOMJKEIND-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 224.35, ALogP 2.95, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: VPXVPJQOPRBXPO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 632.89, ALogP 6.27, HBA 8, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: WAAXKNFGOFTGLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells co-expressing Galpha16/GPCR assessed as increase in calcium mobilization measured for 30 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.85, ALogP 3.31, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: PPRRDFIXUUSXRA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 17696.6 nM (pChEMBL 4.75)
Descriptors: MW 390.41, ALogP 3.17, HBA 4, HBD 1, PSA 44.27, QED 0.74
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CC(Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: RELXGTOYBSZOIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Vasodilating activity against phenylephrine-induced contraction in rat thoracic aorta in presence of 1H-[1,2,4]oxadiazolo-[4,3-a]quinoxalin-1-one
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 527.56, ALogP 2.6, HBA 10, HBD 4, PSA 169.06, QED 0.22
Compound (SMILES): CC(Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: ATTPETUTYJEEIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Vasodilating activity against phenylephrine-induced contraction in rat thoracic aorta in presence of 1H-[1,2,4]oxadiazolo-[4,3-a]quinoxalin-1-one
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.44, ALogP 0.65, HBA 9, HBD 5, PSA 178.01, QED 0.28
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccccc1
InChIKey: JRTRLIXGJDPBSC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.31, ALogP 1.42, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: KSYONHWIFPZGSJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.33, ALogP 1.43, HBA 7, HBD 1, PSA 86.11, QED 0.92
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Cl)cc1
InChIKey: OEXSWCFRUVZCEN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 308.75, ALogP 2.07, HBA 6, HBD 1, PSA 76.88, QED 0.94
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Br)cc1
InChIKey: QSVDRGTXPDNZQZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.2, ALogP 2.18, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: WRZAQHCKPITACT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.37, ALogP 1.6, HBA 8, HBD 1, PSA 103.18, QED 0.82
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 expressed in human U3A cells after 1 hr by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 275.22, ALogP 1.66, HBA 6, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO
InChIKey: MBRHNTMUYWQHMR-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 207.27, ALogP 2.44, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: WIHMMKGUBDZGEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 537.74, ALogP 5.63, HBA 8, HBD 0, PSA 64.66, QED 0.2
Compound (SMILES): O=C(O)c1ccc2[nH]c3c(c2c1)CSCC3
InChIKey: KWLCAPKPQWXVPQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 233.29, ALogP 2.66, HBA 2, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: RKSORIGFRQYENG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of full-length 6His/GST-tagged recombinant human CDC25B using OMFP as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.26, ALogP 1.92, HBA 3, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): O=c1ccc2cc(O)ccc2o1
InChIKey: CJIJXIFQYOPWTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): O=c1ccc2ccc(O)c(O)c2o1
InChIKey: ATEFPOUAMCWAQS-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1
InChIKey: IPBVFYCAVIISQF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.33, ALogP 3.3, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=c1cc(-c2cccc(O)c2O)oc2ccccc12
InChIKey: NAIMYXZJCNXCQD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12
InChIKey: QZESEGHSLFKZIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: OBWHQJYOOCRPST-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O
InChIKey: KTFLFGFPJQSPNR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: SOXQLRMCWAKIPS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12
InChIKey: OFYPDAKTVZXXPC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12
InChIKey: JHGZYXRWZXMYBZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12
InChIKey: KXPQYWKYYDYOCQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1OC
InChIKey: SMDGCFJQVYCATD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: YPEUTQKEMPFPKO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.16, ALogP 1.76, HBA 6, HBD 1, PSA 119.4, QED 0.62
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)NC1CCCCC1
InChIKey: ADFXKUOMJKEIND-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 224.35, ALogP 2.95, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: VPXVPJQOPRBXPO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in baculovirus system using M-2420 as substrate preincubated for 1 hr before substrate addition measured after 15 mins by spectrofluorometric analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 632.89, ALogP 6.27, HBA 8, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: WAAXKNFGOFTGLP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.85, ALogP 3.31, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: PPRRDFIXUUSXRA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10318.6 nM (pChEMBL 4.989999771118164)
Descriptors: MW 390.41, ALogP 3.17, HBA 4, HBD 1, PSA 44.27, QED 0.74
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CC(Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: RELXGTOYBSZOIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Vasodilating activity against phenylephrine-induced contraction in rat thoracic aorta in presence of 1H-[1,2,4]oxadiazolo-[4,3-a]quinoxalin-1-one
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 527.56, ALogP 2.6, HBA 10, HBD 4, PSA 169.06, QED 0.22
Compound (SMILES): CC(Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: ATTPETUTYJEEIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Vasodilating activity against phenylephrine-induced contraction in rat thoracic aorta in presence of 1H-[1,2,4]oxadiazolo-[4,3-a]quinoxalin-1-one
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.44, ALogP 0.65, HBA 9, HBD 5, PSA 178.01, QED 0.28
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccccc1
InChIKey: JRTRLIXGJDPBSC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.31, ALogP 1.42, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: KSYONHWIFPZGSJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.33, ALogP 1.43, HBA 7, HBD 1, PSA 86.11, QED 0.92
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Cl)cc1
InChIKey: OEXSWCFRUVZCEN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.75, ALogP 2.07, HBA 6, HBD 1, PSA 76.88, QED 0.94
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Br)cc1
InChIKey: QSVDRGTXPDNZQZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.2, ALogP 2.18, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: WRZAQHCKPITACT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.37, ALogP 1.6, HBA 8, HBD 1, PSA 103.18, QED 0.82
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.22, ALogP 1.66, HBA 6, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO
InChIKey: MBRHNTMUYWQHMR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV by automated Qpatch electrophysiological assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 207.27, ALogP 2.44, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: WIHMMKGUBDZGEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 537.74, ALogP 5.63, HBA 8, HBD 0, PSA 64.66, QED 0.2
Compound (SMILES): O=C(O)c1ccc2[nH]c3c(c2c1)CSCC3
InChIKey: KWLCAPKPQWXVPQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.29, ALogP 2.66, HBA 2, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): O=C(O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: RKSORIGFRQYENG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using OMFP as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 259.26, ALogP 1.92, HBA 3, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): O=c1ccc2cc(O)ccc2o1
InChIKey: CJIJXIFQYOPWTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): O=c1ccc2ccc(O)c(O)c2o1
InChIKey: ATEFPOUAMCWAQS-UHFFFAOYSA-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 = 53581.8 nM (pChEMBL 4.269999980926514)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1
InChIKey: IPBVFYCAVIISQF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.33, ALogP 3.3, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=c1cc(-c2cccc(O)c2O)oc2ccccc12
InChIKey: NAIMYXZJCNXCQD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12
InChIKey: QZESEGHSLFKZIV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: OBWHQJYOOCRPST-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O
InChIKey: KTFLFGFPJQSPNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: SOXQLRMCWAKIPS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12
InChIKey: OFYPDAKTVZXXPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12
InChIKey: JHGZYXRWZXMYBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing human NADPH P450 reductase using 7-ethoxyresorufin as substrate in presence of NADP+ by spectrofluorometeric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76