lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: CRHSRTXZFRNUHA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 305.38, ALogP 2.65, HBA 4, HBD 1, PSA 59.22, QED 0.95
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-]
InChIKey: WWZLBFAFCHQFSE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.36, ALogP 2.32, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): O=C(OCC1COc2ccccc2O1)c1ccccc1F
InChIKey: PNIBPQGJXQDBKK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.27, ALogP 2.82, HBA 4, HBD 0, PSA 44.76, QED 0.81
Compound (SMILES): N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(C[C@H]3CCCO3)c2=O)c1
InChIKey: BRFPWYRMSMCVJF-QGZVFWFLSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.46, ALogP 1.74, HBA 9, HBD 0, PSA 106.16, QED 0.63
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C)c1
InChIKey: VLQSBEPQVNDRAV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 4.1, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIKey: HSJHNFCIVCZYQE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.45, ALogP 3.61, HBA 3, HBD 1, PSA 63.24, QED 0.75
Compound (SMILES): Nc1nnc(SCCOc2ccccc2)s1
InChIKey: QYUQIVQGVCXZOJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 253.35, ALogP 2.29, HBA 6, HBD 1, PSA 61.03, QED 0.65
Compound (SMILES): CCCCCCCCCCOC(=O)C[n+]1c(COc2ccc(C)cc2)n(C)c2ccccc21.[Cl-]
InChIKey: ZRENFQNCGQQLHI-UHFFFAOYSA-M
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.63, ALogP 6.04, HBA 4, HBD 0, PSA 44.34, QED 0.17
Compound (SMILES): Cc1n[nH]c(SCC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIKey: DFXJQXNRQUMQRP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.29, ALogP 2, HBA 6, HBD 1, PSA 101.78, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NCC(C)(C)SCc2c(C)cc(C)cc2C)cc1
InChIKey: MZKUXKSKMRVVSK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.55, ALogP 5.06, HBA 3, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2Cl)sc(=S)n1C
InChIKey: INYNKFRIKFSGJU-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 313.84, ALogP 4.42, HBA 4, HBD 2, PSA 46.06, QED 0.81
Compound (SMILES): Cc1ccc(CNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1
InChIKey: RCWPOCZDTRGRIQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 470.53, ALogP 3.82, HBA 6, HBD 1, PSA 97.07, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)O)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIKey: DJKGDNKYTKCJKD-BPOCMEKLSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.85, ALogP 3.23, HBA 2, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)Nc1nccs1
InChIKey: VNDKVRPZDLMDAF-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 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 298.82, ALogP 3.67, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(c3c4c(nc5ncnn35)CCC4)C2)cc1OC
InChIKey: KLMVPEWOKQWTSO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.49, ALogP 2.49, HBA 8, HBD 1, PSA 93.88, QED 0.68
Compound (SMILES): CCc1ccc(CNc2ccc(O)cc2)cc1
InChIKey: DKKYUXYUADHFGE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 227.31, ALogP 3.57, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)c1
InChIKey: QJMAELFFQUPSAL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.55, ALogP 3.44, HBA 6, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): CN1CCN/C1=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-]
InChIKey: ASTAOQLBUXWNNV-FNORWQNLSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.52, ALogP 1.85, HBA 4, HBD 1, PSA 58.41, QED 0.62
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: QKGDWQCLWRCJID-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.32, ALogP 3.32, HBA 5, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(C)cc(C)c3c2N)cc1
InChIKey: UGCUSLLCJRNUPD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.41, ALogP 3.76, HBA 5, HBD 2, PSA 77.24, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc2n1C1CC1
InChIKey: WAWWRWGYRYVIOX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.38, ALogP 4.12, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CC(C)N1C(=O)/C(=C\Nc2ccc(Br)cc2)C(=O)N(Cc2ccco2)C1=O
InChIKey: YIASLUYGCCUMHI-YBEGLDIGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.27, ALogP 3.74, HBA 5, HBD 1, PSA 82.86, QED 0.58
Compound (SMILES): Cc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1
InChIKey: MALGOFMREIRGDE-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 5.28, HBA 5, HBD 2, PSA 115.33, QED 0.42
Compound (SMILES): O=C(CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3)Nc1ccccc1
InChIKey: CKBCORMTDYUIFZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 442.54, ALogP 4.39, HBA 6, HBD 1, PSA 76.88, QED 0.37
Compound (SMILES): Cc1cc(SCC(=O)c2cccs2)nc2c(C)cccc12
InChIKey: PTQYLMUPEZKHJL-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.45, ALogP 4.89, HBA 4, HBD 0, PSA 29.96, QED 0.51
Compound (SMILES): COc1ccc2c(C)cc(SCC(=O)Nc3nsc(-c4ccccc4C)n3)nc2c1
InChIKey: HKLSDWDCPQWIDB-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. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 436.56, ALogP 5.11, HBA 7, HBD 1, PSA 77, QED 0.42
Compound (SMILES): CCC1=NN(C(=O)C(=O)Nc2ccccc2OC)C(O)(C(F)(F)F)C1
InChIKey: NOPVUINLBZUXCL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.3, ALogP 1.88, HBA 5, HBD 2, PSA 91.23, QED 0.81
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1nn(C23CC4CC(CC(C4)C2)C3)cc1Br
InChIKey: HMLPGTKGYVKZLD-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 450.38, ALogP 5.98, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): CN(C)c1nc(C#N)nc(N2CCOCC2)n1
InChIKey: LOMFFYFUFHZDLX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 234.26, ALogP -0.35, HBA 7, HBD 0, PSA 78.17, QED 0.69
Compound (SMILES): O=C1NC(=O)C(=Cc2coc3ccc(O)cc3c2=O)C(=O)N1
InChIKey: XUPMGKJTBJKYGZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.23, ALogP 0.25, HBA 6, HBD 3, PSA 125.71, QED 0.51
Compound (SMILES): CCOc1ccc(N(C(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: VJCXOLZUZBIJRY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.56, ALogP 3.32, HBA 8, HBD 0, PSA 99.84, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)c1
InChIKey: ISXIFCKSZQKXQX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.82, ALogP 5.02, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1cccc(C)c1CN1C(=O)C2CSCN2c2ccc(C(F)(F)F)cc21
InChIKey: PDRFPDKJTNXYFQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.45, ALogP 4.75, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(C(F)(F)F)c3)c12
InChIKey: VLYWPFPPMYHFIY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.41, ALogP 4.05, HBA 8, HBD 0, PSA 69.38, QED 0.49
Compound (SMILES): CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1
InChIKey: CTYJBDLRDSCEJT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.82, ALogP 4.46, HBA 5, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1Cc1ccco1
InChIKey: LHQBRLIMABHTCR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.37, ALogP 3.49, HBA 6, HBD 1, PSA 81.67, QED 0.54
Compound (SMILES): CC(C)(C)Cc1nnc(NC(=O)c2ccco2)s1
InChIKey: VSMWFOLUOJQVEX-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 265.34, ALogP 2.97, HBA 5, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): Cc1ccccc1CSc1ccc2nnc(-c3ccccn3)n2n1
InChIKey: CANCXMYUVCVKEI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.42, ALogP 3.79, HBA 6, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): NNC(=O)c1ccncc1.Nc1ccc(C(=O)O)c(O)c1
InChIKey: RKPHTRVPGYGVQD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 290.28
Compound (SMILES): CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: CJIQQWDNAAATEV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 461.52, ALogP 2.19, HBA 8, HBD 1, PSA 102.22, QED 0.38
Compound (SMILES): Cc1cc(O)cc2c(=O)c3ccccc3sc12
InChIKey: LHXGLTZNCXCSKG-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 242.3, ALogP 3.43, HBA 3, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: WLWKJWOXQSOQHN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.9, ALogP 5.61, HBA 5, HBD 2, PSA 101.34, QED 0.38
Compound (SMILES): O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cccs1
InChIKey: JJSLVEWFZVVONT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 16250 nM (pChEMBL 4.789999961853027)
Descriptors: MW 271.31, ALogP 2.18, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1OC
InChIKey: INXWUTKNKFIWLP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.5, ALogP 2.91, HBA 7, HBD 1, PSA 79.31, QED 0.67
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)cc1
InChIKey: BLOGWUGUDOCQQS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.55, ALogP 5.51, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1
InChIKey: VVUGUCNNBSFPHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.57, ALogP 4.4, HBA 6, HBD 0, PSA 62.74, QED 0.44
Compound (SMILES): Cc1cccc2cc(C#N)c(SCC(=O)NCC3CCCO3)nc12
InChIKey: HKLLGDGHTQAYBR-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.44, ALogP 2.8, HBA 5, HBD 1, PSA 75.01, QED 0.85
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cccnc1
InChIKey: XNKYUUXWRFMNHU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.33, ALogP 2.67, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): CCCC(=O)Nc1nnc(-c2cccc(OCC)c2)s1
InChIKey: UMXXIEZTKSYGJI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.38, ALogP 3.34, HBA 5, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1
InChIKey: UDYCEQBGILAMHM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.54, ALogP 3.64, HBA 7, HBD 1, PSA 105.4, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1
InChIKey: RVFUZMFDLHVXAZ-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 393.45, ALogP 5.4, HBA 3, HBD 2, PSA 67.01, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: NMJGZBDETNIMOZ-SFQUDFHCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.41, ALogP 2.79, HBA 5, HBD 1, PSA 82.86, QED 0.63
Compound (SMILES): O=C(CSc1nccn1-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: SJURZBBKJHXDOA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.4, ALogP 3.33, HBA 6, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): CC1CCN(c2nc(S)c(C#N)c3c2CCCC3)CC1
InChIKey: SBAMMDXRXIIZJP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.43, ALogP 3.36, HBA 4, HBD 1, PSA 39.92, QED 0.81
Compound (SMILES): Cc1nc2cc(NC(=O)Nc3cccc4ccccc34)ccc2n1C
InChIKey: BICZVOCHZXQWOU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.39, ALogP 4.68, HBA 3, HBD 2, PSA 58.95, QED 0.56
Compound (SMILES): COc1ccccc1CCn1c(N)c(C#N)c2nc3ccccc3nc21
InChIKey: MCODXNLQEZFFRX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.39, ALogP 3.29, HBA 6, HBD 1, PSA 89.75, QED 0.61
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1Br
InChIKey: GQOBBRUOMREMLT-PFFAGKLISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.39, ALogP 6.51, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(CC(O)COc3ccc(C)cc3C)CC2)cc1
InChIKey: TYLZLAMUMVIJRZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.49, ALogP 2.87, HBA 5, HBD 1, PSA 45.17, QED 0.81
Compound (SMILES): CCCCN(CCCC)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: UZRACGOFGSMGJX-ZHACJKMWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.39, ALogP 4.04, HBA 3, HBD 0, PSA 63.45, QED 0.39
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1OCC(=O)NCc1ccco1
InChIKey: LLZGEIHNFCBNLX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.17, ALogP 3.59, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): CCOc1cc(NC(=O)C2CC2)c(OCC)cc1N=C(S)Nc1cccc(OC)c1
InChIKey: BSWXKCCDMXURJJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.54, ALogP 4.87, HBA 5, HBD 3, PSA 81.18, QED 0.3
Compound (SMILES): CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)NCc1ccccn1
InChIKey: SZWGBRAGXUKXMW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.47, ALogP 3.39, HBA 4, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CC(c1ccccc1)N(CC(=O)NC1CCCCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: MFTIYQNDXGKMMQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 468.54, ALogP 4.91, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): CNC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
InChIKey: NOGDJCUSTNXIOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.36, ALogP 2.71, HBA 4, HBD 1, PSA 68.02, QED 0.94
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)CC1
InChIKey: ANEMZFVUEIKVLD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.47, ALogP 3.77, HBA 7, HBD 1, PSA 98.06, QED 0.58
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2C1c1ccncc1
InChIKey: YSEHYWNTDXEUNB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7335 nM (pChEMBL 5.130000114440918)
Descriptors: MW 333.33, ALogP 2.83, HBA 5, HBD 2, PSA 100.61, QED 0.75
Compound (SMILES): c1cncc([C@H]2CCCCN2)c1
InChIKey: MTXSIJUGVMTTMU-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of 3H-cytisine from rat brain alpha4beta2 nAChR by radioligand binding assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 162.24, ALogP 1.9, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1ccc(C)cn1
InChIKey: GBDIUKDUPBKDGF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 387.44, ALogP 4.34, HBA 5, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): Cc1cc(C)n(Cc2ccccc2F)c(=O)c1C#N
InChIKey: GTKHIGFXTYSOEN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 256.28, ALogP 2.52, HBA 3, HBD 0, PSA 45.79, QED 0.83
Compound (SMILES): CCc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cc1
InChIKey: VXCOZWHCCMPUAM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.36, ALogP 3.55, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): CCc1ccc(-c2ccc(SCC(=O)NCC3CCCO3)nn2)cc1
InChIKey: WMEDXYJJTCMFFP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.48, ALogP 3.09, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NNc2ccccc2C(F)(F)F)c1
InChIKey: GMUMAVCSIIJVJM-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.31, ALogP 2.71, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CCCc1cc(=O)oc2c(C)c(OCC(=O)Nc3ccccn3)ccc12
InChIKey: JOSIJYMXDPUTDJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.39, ALogP 3.47, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): Cl.Clc1ccc(CN2C3=NCCN3c3ccccc32)cc1Cl
InChIKey: YJGLJKIHNZTHHX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.21, ALogP 4.19, HBA 3, HBD 0, PSA 18.84, QED 0.83
Compound (SMILES): Cl.Oc1c2nc3ccc(F)cc3c-2ncn1C1CCCCC1
InChIKey: MGHGWKOSNZBTDB-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 285.32, ALogP 3.89, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): COC(=O)c1cc2c(s1)C[S+]([O-])C2
InChIKey: BZGCGGBMHNVJPN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 216.28, ALogP 1.3, HBA 4, HBD 0, PSA 49.36, QED 0.52
Compound (SMILES): C1=C(c2ccccc2)CCN(c2nc3ccccc3n3cnnc23)C1
InChIKey: PYBXYFHUQAWKOU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.39, ALogP 3.57, HBA 5, HBD 0, PSA 46.32, QED 0.56
Compound (SMILES): Cc1ccccc1-c1cc(Nc2ccccc2)ncn1
InChIKey: MIUUZGJSCUIILJ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.33, ALogP 4.2, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: KZLMIRZPGOCMEH-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 382.44, ALogP 4.96, HBA 3, HBD 1, PSA 34.03, QED 0.52
Compound (SMILES): CC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: XPGLYJHLTQRIPH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.89, ALogP 2.64, HBA 7, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): O=c1cc(O)n(-c2ccccc2)c(=S)[nH]1
InChIKey: ONYAAQDUKAPFTP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 220.25, ALogP 1.6, HBA 4, HBD 2, PSA 58.02, QED 0.72
Compound (SMILES): N#Cc1cc2cc3c(cc2nc1SCC(=O)OC1CCCCC1)OCO3
InChIKey: XABIAOHIJHWXCN-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 370.43, ALogP 3.8, HBA 7, HBD 0, PSA 81.44, QED 0.6
Compound (SMILES): C=CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c(C)n1
InChIKey: QTDMWNSQXGCHID-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 449, ALogP 5.55, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): COc1ccc2cc3cc(C(=O)N4CCN(c5ccccc5F)CC4)oc3nc2c1
InChIKey: DBPJGXRITLVYNO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.43, ALogP 4.09, HBA 5, HBD 0, PSA 58.81, QED 0.51
Compound (SMILES): C=CC(=O)OCCOCCOC(=O)C=C
InChIKey: LEJBBGNFPAFPKQ-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 214.22, ALogP 0.46, HBA 5, HBD 0, PSA 61.83, QED 0.33
Compound (SMILES): Cc1ccc(/C=C2\SC(N3CCN(C(c4ccccc4)c4ccccc4)CC3)=NC2=O)o1
InChIKey: DHHOPODZLPPDEI-NKFKGCMQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 443.57, ALogP 4.97, HBA 5, HBD 0, PSA 49.05, QED 0.53
Compound (SMILES): Cc1cc2occ(CC(=O)NC3=NCCS3)c2cc1C(C)C
InChIKey: BRWWRJWXDGKBFF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4348 nM (pChEMBL 5.360000133514404)
Descriptors: MW 316.43, ALogP 3.63, HBA 4, HBD 1, PSA 54.6, QED 0.94
Compound (SMILES): Cc1cc(Cl)ccc1Oc1ncc(-c2ccc(Cl)cc2)cn1
InChIKey: RYJNIAMKYHXAOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.2, ALogP 5.55, HBA 3, HBD 0, PSA 35.01, QED 0.63
Compound (SMILES): Cc1ccc(CNC(=O)c2ccccc2NS(C)(=O)=O)cc1
InChIKey: KTEFFGZINZDSBM-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 318.4, ALogP 2.3, HBA 3, HBD 2, PSA 75.27, QED 0.89