lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3
InChIKey: KVEKYRPGCDVALV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 439.49, ALogP 2.94, HBA 7, HBD 0, PSA 85.11, QED 0.58
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cccc(C(F)(F)F)c1
InChIKey: IQWKYWGDDRPBPU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.44, ALogP 3.04, HBA 6, HBD 1, PSA 101.62, QED 0.62
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2ccccc2OC)cc1
InChIKey: GOLXSFLHJOZZGS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.38, ALogP 3.9, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): COc1ccccc1CNC(=O)C(C)NS(=O)(=O)c1ccccc1
InChIKey: VXPWJDQRTSEQBX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.42, ALogP 1.68, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIKey: FGQGZXLTRNLSPY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.32, ALogP 5.11, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): Cc1cc(C)cc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1
InChIKey: WDLOPSXEHKCQKQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.5, ALogP 3.59, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(NC(=O)C3CC(=O)N(c4ccccc4C)C3)s2)no1
InChIKey: WZBPXRYULAVWGN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.55, ALogP 2.87, HBA 9, HBD 2, PSA 130.32, QED 0.4
Compound (SMILES): CCOC(=O)c1cnn2cc(-c3[nH]ncc3[N+](=O)[O-])cnc12
InChIKey: BIAPDPDGWQHFTO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.25, ALogP 1.2, HBA 8, HBD 1, PSA 128.31, QED 0.44
Compound (SMILES): COc1ccc(-c2noc(C3CCCN(S(=O)(=O)c4ccc(C)c(Cl)c4)C3)n2)cc1OC
InChIKey: BVJVOOUZNREMTD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.97, ALogP 4.28, HBA 7, HBD 0, PSA 94.76, QED 0.52
Compound (SMILES): COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1
InChIKey: SWCOHECDPIAMAA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.55, ALogP 4.76, HBA 8, HBD 2, PSA 90.3, QED 0.43
Compound (SMILES): Cc1cccc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)n1
InChIKey: XASNKYCGWLTPPC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.3, ALogP 2.64, HBA 4, HBD 2, PSA 66.38, QED 0.91
Compound (SMILES): Cc1ccc(NC2=NC(=S)N(CC#N)C23CCCCC3)cc1
InChIKey: BKXRQMCIWMIXIJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.44, ALogP 3.63, HBA 3, HBD 1, PSA 51.42, QED 0.67
Compound (SMILES): CC1CCCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1
InChIKey: ZEOJNTJQBFWIBL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.82, ALogP 3.71, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Cc1ncoc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: OFWUTLYOGLOZID-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.23, ALogP 1.6, HBA 7, HBD 1, PSA 111.16, QED 0.66
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCN(c2nc3ccc(C)cc3cc2C#N)CC1
InChIKey: OISFILOEQCOPHS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.52, ALogP 2.87, HBA 8, HBD 0, PSA 86.76, QED 0.65
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: CMAKWWNATDQENM-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 530.61, ALogP 5.19, HBA 9, HBD 1, PSA 96.5, QED 0.24
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)C(C)c2ccncn2)c1
InChIKey: DJIGQKHESFWLFA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.5, ALogP 4.53, HBA 6, HBD 0, PSA 56.07, QED 0.46
Compound (SMILES): COc1cccc(/C=C(/C(=O)OCC(=O)NC2CCCC(C)C2C)c2ccccc2)c1
InChIKey: IPIOFSASIRPEHU-XQNSMLJCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.54, ALogP 4.72, HBA 4, HBD 1, PSA 64.63, QED 0.4
Compound (SMILES): C=CCn1c(S)nnc1Cc1nc2ccccc2[nH]1
InChIKey: RPGMYBQMVSVJFS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.35, ALogP 2.22, HBA 5, HBD 2, PSA 59.39, QED 0.56
Compound (SMILES): Cc1ccccc1Cn1c(-c2cncs2)nc2ccccc21
InChIKey: ZBXKGWCRJZOIMC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.41, ALogP 4.52, HBA 4, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIKey: ZMBIOAXSLWDDIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.43, ALogP 5, HBA 7, HBD 1, PSA 86.48, QED 0.31
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1Br
InChIKey: FHCSPCYVCOXIKF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.3, ALogP 5.09, HBA 3, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CC(C)NC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1
InChIKey: HTHACNLAFDUJGS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.41, ALogP 4.29, HBA 3, HBD 1, PSA 51.47, QED 0.89
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KLTAUWKWTAIYDF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4010 nM (pChEMBL 5.396999835968018)
Descriptors: MW 328.84, ALogP 3.62, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): Cn1c(S)nnc1C12CC3CC(CC(C3)C1)C2
InChIKey: ANNIHKXRSJJMHU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 249.38, ALogP 2.57, HBA 4, HBD 1, PSA 30.71, QED 0.78
Compound (SMILES): O=C(NCCF)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JRGDRDWPHVXQOV-KMDXXIMOSA-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 436.47, ALogP 3.97, HBA 2, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3n2)cc1
InChIKey: YDWYMPLCOUYNKF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.56, ALogP 5.05, HBA 6, HBD 2, PSA 113.94, QED 0.34
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIKey: CCLZTZSONSFBSK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.5, ALogP 2.92, HBA 7, HBD 2, PSA 119.51, QED 0.55
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)c2C(N)=O)C1
InChIKey: GDNUVZBHSYAVRV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 463.36, ALogP 3.82, HBA 6, HBD 2, PSA 103.15, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)n2cnnc2N)cc1
InChIKey: QXYXZOXEPMANBZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 202.22, ALogP 0.86, HBA 5, HBD 1, PSA 73.8, QED 0.74
Compound (SMILES): O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)Nc1ccccc1Cl
InChIKey: ZPMAWJPCUNSPHD-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.82, ALogP 4.76, HBA 4, HBD 1, PSA 64.24, QED 0.51
Compound (SMILES): Cn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccccc1Cl
InChIKey: MFANLTLYVWEBED-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.9, ALogP 3.46, HBA 8, HBD 0, PSA 74.31, QED 0.46
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)NN=C(S)Nc1ccc(Br)cc1Cl
InChIKey: QTTYRIWBALHPHT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.74, ALogP 3.88, HBA 4, HBD 5, PSA 93.95, QED 0.16
Compound (SMILES): CN1CCN(c2ncncc2-c2ccccc2C(F)(F)F)CC1
InChIKey: XGYDYVPWRQWDQE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.33, ALogP 2.91, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CC1CCc2nc(NC(=O)C3CCCO3)sc2C1
InChIKey: IAMCBXRRTMKXSZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.37, ALogP 2.39, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): Cn1c(=O)c2nc(CNCc3ccccc3Cl)[nH]c2n(C)c1=O
InChIKey: URJSUUZUTUVBFY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.78, ALogP 0.9, HBA 6, HBD 2, PSA 84.71, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccccc1OC(=O)c1cccs1
InChIKey: SHHHVQSSWOIPML-SPUZQDLCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.51, ALogP 3.24, HBA 7, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): O=C(COc1ccc(F)cc1)N1CCC(c2ccccc2)C1
InChIKey: ANUKJHFVMGMZPB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.35, ALogP 3.22, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): Cc1cccc(OCC(=O)O/N=C(\N)Cc2cccs2)c1
InChIKey: JKDABKLJSCYEBB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.37, ALogP 2.49, HBA 5, HBD 1, PSA 73.91, QED 0.38
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1-c1cccnc1
InChIKey: LJPWDGJLHWQDME-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.43, ALogP 3.01, HBA 6, HBD 0, PSA 85.16, QED 0.47
Compound (SMILES): C/C(=C\C1CCCCC1)C(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: MNIBGXRMIAAKQT-QZQOTICOSA-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 477.57, ALogP 8.37, HBA 1, HBD 1, PSA 29.1, QED 0.36
Compound (SMILES): CCCS(=O)(=O)c1nnnn1-c1cccc(OC)c1
InChIKey: XTHHGLXRVBPKSH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.33, ALogP 0.85, HBA 7, HBD 0, PSA 86.97, QED 0.81
Compound (SMILES): CCOC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: YOBTVGBWVIVOSH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 250.32, ALogP 3.07, HBA 4, HBD 1, PSA 62.12, QED 0.88
Compound (SMILES): C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC
InChIKey: ZWBYTNOGSNZJMX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.41, ALogP 5.46, HBA 5, HBD 0, PSA 55.84, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(-c2nc3ccc(NC(C)=O)cc3s2)c1
InChIKey: ZIHZUWORCJECAS-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 325.39, ALogP 3.88, HBA 4, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): Cc1ccccc1Oc1cc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc([N+](=O)[O-])c1
InChIKey: JQOWKNYIXKDGHM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.46, ALogP 4.84, HBA 8, HBD 1, PSA 142.43, QED 0.36
Compound (SMILES): CC(=O)Oc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: ZUGFBMFSKBFSOA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.26, ALogP 2.98, HBA 3, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccccn2)CC1
InChIKey: XFWNGRAQEZJWPM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.34, ALogP 0.66, HBA 4, HBD 0, PSA 48.91, QED 0.76
Compound (SMILES): COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(C)cc1CO3
InChIKey: XCUSFBCLMOHZJW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 337.38, ALogP 2.6, HBA 5, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1ccc(Cl)c(Cl)c1
InChIKey: MMYFUBLVYWJTPI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.17, ALogP 2.84, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): N#CCCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: QRQSGCBNXDCOQE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.31, ALogP 3.65, HBA 4, HBD 0, PSA 54.5, QED 0.56
Compound (SMILES): CCOc1ccc(-c2nc3cc(NC(=O)COc4cccc(C)c4)ccc3o2)cc1
InChIKey: LRUDXMZJXKLTNC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 402.45, ALogP 5.22, HBA 5, HBD 1, PSA 73.59, QED 0.46
Compound (SMILES): COC(=O)c1cn(C(=O)c2ccc(C)cc2)c2ccccc12
InChIKey: OUHHMCFDQUOCFE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.32, ALogP 3.42, HBA 4, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): O=C(NC(=S)NC1CCCCC1)c1ccc(F)cc1
InChIKey: TXWIYDMNDCSTQH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.37, ALogP 2.76, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): NC(=O)c1ccccc1NC(=O)CN1CCOCC1
InChIKey: NOCXCVRBIMZTLH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.3, ALogP 0.06, HBA 4, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): Cc1ccccc1-c1nc(C[S+]([O-])CC(=O)NCc2ccc3c(c2)OCO3)c(C)o1
InChIKey: QMZMZMPIVBCKJV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.49, ALogP 3.25, HBA 6, HBD 1, PSA 96.65, QED 0.58
Compound (SMILES): O=P(Oc1ccccc1)(Oc1ccccc1)C(Nc1ccccc1)c1ccccc1
InChIKey: ULCZSQUMVLKFFC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.43, ALogP 7.15, HBA 4, HBD 1, PSA 47.56, QED 0.31
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccccc1Cl
InChIKey: VGEWQWGHRRYTBH-UHFFFAOYSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.81, ALogP 4.14, HBA 4, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C(CO)CO
InChIKey: QCCPOOBSEFIDFH-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 537.61, ALogP 2.86, HBA 9, HBD 2, PSA 130.44, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2C(C)=O)cc1
InChIKey: RRDCBUTWYFUTCK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.34, ALogP 3.53, HBA 6, HBD 0, PSA 82.81, QED 0.31
Compound (SMILES): COc1cc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)oc2cc1OC
InChIKey: BYPOQWLQYDBOQU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.46, ALogP 2.5, HBA 8, HBD 0, PSA 90.68, QED 0.55
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(O)cc1)N(CC1CCCO1)C(=O)C1COc2ccccc2O1
InChIKey: VEBVMASZCZIREK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.56, ALogP 3.34, HBA 6, HBD 2, PSA 97.33, QED 0.63
Compound (SMILES): OCC#CCSc1nnc(-c2ccc(Br)cc2)o1
InChIKey: PWXYKZFKKADRQQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.19, ALogP 2.59, HBA 5, HBD 1, PSA 59.15, QED 0.69
Compound (SMILES): COc1ccccc1OCc1cc(-c2ccccc2)no1
InChIKey: KEZMQARZOCYDLE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.31, ALogP 3.93, HBA 4, HBD 0, PSA 44.49, QED 0.71
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1cccnc1
InChIKey: PIFGSBQFZNSNKP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): COc1ccc(CC2C(=O)NC(=O)N(c3ccccc3)C2=O)c(OC)c1
InChIKey: IGZSZQWMLQSWMK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.36, ALogP 2.15, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Nc2ccc(O)cc2)cc1
InChIKey: AIDQQTRHNYXHGB-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.4, ALogP 4.33, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CC(NC(=O)c2ccccc2Cl)c2ccccc2)cc1
InChIKey: XPUNBHDHTCKJFP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 586.04, ALogP 5.64, HBA 6, HBD 3, PSA 122.83, QED 0.2
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCC(=O)N(C(C)C)C(C)C)o2)c1
InChIKey: DFNIUHZPIRGAHP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.48, ALogP 3.49, HBA 7, HBD 0, PSA 77.69, QED 0.65
Compound (SMILES): CC(=O)NC(=S)Nc1ccccc1F
InChIKey: HFPVUNNWZNDMQN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.25, ALogP 1.66, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3)nc1O2
InChIKey: ZXUITKOCSDQREV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.49, ALogP 4.58, HBA 7, HBD 2, PSA 89.03, QED 0.44
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(Cc2ccccc2)S3(=O)=O)c1
InChIKey: ASDTYNGTRDYMLK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 565.08, ALogP 5.44, HBA 7, HBD 1, PSA 109.33, QED 0.18
Compound (SMILES): CCOc1ccc(NC(=O)c2sc(NC(C)=O)c(C(=O)OC)c2C)cc1
InChIKey: BKJFFAKTKANUDM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.43, ALogP 3.45, HBA 6, HBD 2, PSA 93.73, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F
InChIKey: AEROOYZJSKUMMV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.31, ALogP 3.32, HBA 5, HBD 1, PSA 66.02, QED 0.9
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)C3CCCCC3)cc2)cs1
InChIKey: YAJLTBSGIJMGEV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.43, ALogP 4.64, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: SKVLYVHULOWXTD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.4, ALogP 1.75, HBA 6, HBD 3, PSA 125.46, QED 0.69
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)[nH]c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: HLUYIOIULRBWNM-ODTCIBSJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 497.6, ALogP 3.82, HBA 4, HBD 1, PSA 82.71, QED 0.54
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc3c(s2)-c2ccccc2SC3)cc1
InChIKey: SJKGPLQIQCERDY-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 365.52, ALogP 6.4, HBA 3, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): Cc1ccc(Nc2ccc(-n3ccnc3)nn2)cc1C
InChIKey: DQBUZQMNIZVMBN-UHFFFAOYSA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 265.32, ALogP 3.02, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): O=C(NN=C1CCCCCCCCCCC1)c1ccncc1
InChIKey: GRKRTMXIASILAB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.43, ALogP 4.47, HBA 3, HBD 1, PSA 54.35, QED 0.82
Compound (SMILES): O=C1c2ccccc2C(Nc2ccccc2)N1c1ccc(Cl)cn1
InChIKey: LPQDBPMDWHUXBH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.79, ALogP 4.51, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): Nc1ccc2c(c1)Oc1ccccc1C=C2
InChIKey: WPLLFHWVTWVHAF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 209.25, ALogP 3.54, HBA 2, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): O=C(NC(Sc1ccncn1)C(Cl)(Cl)Cl)c1ccccc1
InChIKey: WGIVTZHCAHRVCC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.67, ALogP 3.7, HBA 4, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)C1c1cccs1
InChIKey: AZJDFQILOIEHRP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.52, ALogP 4.4, HBA 6, HBD 1, PSA 72.63, QED 0.76
Compound (SMILES): COc1cccc(-c2nnc(N(C)C(=O)C3CCOC3)s2)c1
InChIKey: ZZHHPZDFAZHUFE-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 319.39, ALogP 2.21, HBA 6, HBD 0, PSA 64.55, QED 0.86
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)o1
InChIKey: OIHZZTHHVSREOS-CMDGGOBGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.54, ALogP 3.37, HBA 4, HBD 0, PSA 70.83, QED 0.72
Compound (SMILES): c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1
InChIKey: KNTUCFTZWOCVII-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.37, ALogP 4.03, HBA 4, HBD 1, PSA 42.74, QED 0.62
Compound (SMILES): O=C(O)c1ccc(CSc2nc3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3s2)cc1
InChIKey: NGZVMRYAACZTOO-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 462.55, ALogP 4.6, HBA 6, HBD 1, PSA 87.57, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC2(CCN(C(=O)c3csnn3)CC2)C1
InChIKey: FRZWSVOCPRHAEZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.49, ALogP 3.09, HBA 5, HBD 1, PSA 78.43, QED 0.86
Compound (SMILES): CC(C)CCN=C(S)NC1CCCC1
InChIKey: ZLOYQVOUZNZCGV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 214.38, ALogP 2.85, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)cc1
InChIKey: PTFXYYBUVZMTRO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.41, ALogP 3.83, HBA 6, HBD 2, PSA 84.73, QED 0.58