lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccccc2C)c2c3c(sc2n1)CCC3
InChIKey: KYTAYEUFVAISBE-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 359.48, ALogP 3.6, HBA 5, HBD 1, PSA 71.95, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1
InChIKey: TYCPVSDREMVEHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.47, ALogP 2.9, HBA 6, HBD 3, PSA 114.99, QED 0.55
Compound (SMILES): COCCN=C(S)Nc1ccc(N2CCCCC2)cc1
InChIKey: TZFJAHZSVNAJDB-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.44, ALogP 3.02, HBA 3, HBD 2, PSA 36.86, QED 0.38
Compound (SMILES): O=C(O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21
InChIKey: RZPYGPYBRPXIIF-CXUHLZMHSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 407.36, ALogP 2.53, HBA 5, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)N3CCCCCC3)cc21
InChIKey: QUOCPEHLNYBVLB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 396.51, ALogP 3.85, HBA 3, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1)c1ccc(Br)cc1
InChIKey: ALYCNTNHRJEAGB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 476.42, ALogP 5.03, HBA 5, HBD 1, PSA 62.3, QED 0.53
Compound (SMILES): COc1ccc(CN(CCC(c2ccccc2)c2ccco2)C(=O)c2ccco2)cc1
InChIKey: YCFXNWRTAJGVPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.49, ALogP 5.75, HBA 4, HBD 0, PSA 55.82, QED 0.35
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2[nH]c(-c3ccccc3)[n+](CC3CO3)c2-c2ccccc2)cc1
InChIKey: GOVQTEPJVNWFTO-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 353.45, ALogP 4.7, HBA 1, HBD 1, PSA 32.2, QED 0.41
Compound (SMILES): CCCCOc1ccc(-c2ncc(N)cn2)cc1
InChIKey: PJQIFQDOFGVNDV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 243.31, ALogP 2.9, HBA 4, HBD 1, PSA 61.03, QED 0.82
Compound (SMILES): Cc1ccc(Cn2c(O)c(N=NC(S)=Nc3ccccc3F)c3ccccc32)cc1
InChIKey: LUWLFIASKWSSBI-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 418.5, ALogP 6.54, HBA 4, HBD 2, PSA 62.24, QED 0.17
Compound (SMILES): C=CCNC(=O)c1onc(CSc2ccccc2F)c1C(=O)O
InChIKey: ZFOPADWSEHTBOP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 336.34, ALogP 2.72, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(N2C(=O)CC(N3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1
InChIKey: RAVYZXNVBKJCAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.52, ALogP 2, HBA 5, HBD 1, PSA 90.03, QED 0.74
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccccc2C(F)(F)F)c1
InChIKey: ZASQNWBHWWIMEW-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.34, ALogP 4.81, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cc1nc(OCC(C)C)c2sc3nc4c(cc3c2n1)COC(C)(C)C4
InChIKey: CFXLRUHCFFBJPL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 357.48, ALogP 4.43, HBA 6, HBD 0, PSA 57.13, QED 0.69
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc2ccccc2c1
InChIKey: HTDGPERBSREBHY-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 368.46, ALogP 3.48, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)NCc1ccccc1
InChIKey: KXLVTITZYYSPSI-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 458.57, ALogP 2.93, HBA 7, HBD 1, PSA 105.4, QED 0.52
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C)CC1
InChIKey: OYMJWZIPPQECFU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.6, ALogP 3.96, HBA 7, HBD 0, PSA 75.63, QED 0.66
Compound (SMILES): O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIKey: HHYXDGSXQHLUIZ-CSBHBGLHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 544.58, ALogP 5.55, HBA 5, HBD 0, PSA 66.92, QED 0.24
Compound (SMILES): CC(C)C(=O)N1c2ccccc2N=C2CCCC(O)=C2C1c1ccc(N(C)C)cc1
InChIKey: SUKTZWIMQLHZJD-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 403.53, ALogP 5.57, HBA 4, HBD 1, PSA 56.14, QED 0.73
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@H]12
InChIKey: JDZDAICZQBFFBZ-ROJZGVPDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.45, ALogP 2.01, HBA 6, HBD 2, PSA 99.43, QED 0.31
Compound (SMILES): COc1cccc(CNCCc2c[nH]c3ccccc23)c1OCc1ccccc1.Cl
InChIKey: BFGCEGLQHYVGIX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.5, ALogP 5.09, HBA 3, HBD 2, PSA 46.28, QED 0.39
Compound (SMILES): COc1ccc(C(=O)COc2ccc(F)cc2)c(O)c1
InChIKey: UQSXOBJXBDFKRA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.26, ALogP 2.8, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3ncccc3-c3nc4ccccc4[nH]3)CC2)cc1
InChIKey: SSKXCRLKLQUNQL-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 459.58, ALogP 4.07, HBA 6, HBD 1, PSA 74.35, QED 0.44
Compound (SMILES): Cc1ccc2c(CN3CCC(C)CC3)cc(=O)oc2c1C
InChIKey: JCKOVZQVAQMUMJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.39, ALogP 3.64, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): COc1ccc([C@H]2[C@H](C(C)=O)N3N=Cc4ccccc4C3C23C(=O)OC(C)(C)OC3=O)cc1
InChIKey: JVYQRNQDQHCNHS-AHTKWCMKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.48, ALogP 2.96, HBA 8, HBD 0, PSA 94.5, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)CC(C)N2S(=O)(=O)c1nnc(NC(=O)CC(C)C)s1
InChIKey: OPYKAJAIAXYVAZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.52, ALogP 2.97, HBA 6, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)o1
InChIKey: LOKKUIZJIPDTCY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.47, ALogP 2.56, HBA 7, HBD 1, PSA 83.22, QED 0.75
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccccc3)o2)cn1
InChIKey: CLJVBMCJJVXUKW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): COC(=O)c1sc(NC(=O)/C=C/c2ccccc2Cl)nc1C
InChIKey: DELDAGGXFUWGNK-BQYQJAHWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.8, ALogP 3.54, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: WTLSVINLKZXZDI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.39, ALogP 1.32, HBA 5, HBD 1, PSA 92.5, QED 0.86
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(OC)c(OC)c3)o2)s1
InChIKey: JWVKEXPNGXFJBK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.53, ALogP 2.16, HBA 11, HBD 2, PSA 141.36, QED 0.43
Compound (SMILES): COc1ccc2nc(NC3=NCCN3)sc2c1
InChIKey: AVHVXXSCVQVWKP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.31, ALogP 1.68, HBA 6, HBD 2, PSA 58.54, QED 0.85
Compound (SMILES): CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(Cc2ccco2)c1=N
InChIKey: PLLAVVLORZSFML-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.38, ALogP 1.44, HBA 7, HBD 2, PSA 105.39, QED 0.54
Compound (SMILES): CCC(CO)(C(=O)OC1C[N+]2(C)CCC1CC2)c1ccccc1.[I-]
InChIKey: ZEOKYCAHUNLIKR-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.44, ALogP 2.11, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: LCKSWKPGPXGJDY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.6, ALogP 2.43, HBA 6, HBD 2, PSA 86.8, QED 0.45
Compound (SMILES): O=C(CCSc1ccccc1)N1CCOCC1
InChIKey: SEPCTLJXXVBBGY-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 251.35, ALogP 2.03, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FDNZXFDUCINVLY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.36, ALogP 0.87, HBA 7, HBD 2, PSA 144.71, QED 0.28
Compound (SMILES): Cc1cccc(C(=O)c2c(N)sc3c2CCCC3)c1
InChIKey: ZPRLDCBLJUFUMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.38, ALogP 3.75, HBA 3, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): OC1(Cc2cc[nH]n2)CCCCC1
InChIKey: DGNAHCIJNLXVFK-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 180.25, ALogP 1.65, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=C(S)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: NHQZDQFNRCPRGC-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 473, ALogP 4.75, HBA 5, HBD 2, PSA 70.16, QED 0.24
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(C(=O)c3ccccc3)cc2F)CC1
InChIKey: IHSAUBVJPLPYHE-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 356.4, ALogP 3.34, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): C/C(Cl)=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: QDGMILPFMPOSQM-YFHOEESVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.31, ALogP 3.51, HBA 6, HBD 1, PSA 72.68, QED 0.65
Compound (SMILES): c1ccc(CCCNc2[nH]cnc3ncnc2-3)cc1
InChIKey: FVBWMJCJGPRURZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.31, ALogP 2.35, HBA 4, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2ccccc2Cl)o1
InChIKey: JVPTXRIDTOXHSR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.76, ALogP 4.31, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CCOc1ccc2c(c1)C(=NNC(=O)c1ccncc1)c1cc(OCC)ccc1-2
InChIKey: GTDVSULTIPQKCH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.44, ALogP 4.04, HBA 5, HBD 1, PSA 72.81, QED 0.51
Compound (SMILES): CCOC(=O)c1cc(C)n(CC2CCC(C(=O)Nc3ccc(OC)c(OC)c3)CC2)c1C
InChIKey: UEDFXPJTRVTUFS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.56, ALogP 4.74, HBA 6, HBD 1, PSA 78.79, QED 0.6
Compound (SMILES): CCOc1ccccc1N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1
InChIKey: QSPBFVHZGANCFW-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 387.45, ALogP 2.2, HBA 8, HBD 1, PSA 125.99, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1
InChIKey: XMXGZTNFEREQAC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 380.51, ALogP 4.77, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): CC(=O)OCC1OC(C#Cc2ccccc2)C=CC1OC(C)=O
InChIKey: VKAQUILKQMTODP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.34, ALogP 1.86, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): C=CCSc1nnc(NC(=O)c2cn(CC)c3nc(C)ccc3c2=O)s1
InChIKey: DDTXDFYPHNJRLO-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.49, ALogP 3.11, HBA 8, HBD 1, PSA 89.77, QED 0.4
Compound (SMILES): Cc1ccc(OC(S)=Nc2ccc(O)cc2)cc1
InChIKey: ZBYMHXWLEQDVPH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.33, ALogP 3.7, HBA 3, HBD 2, PSA 41.82, QED 0.49
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)N3CCc4ccccc4C3)cc12
InChIKey: XCGSMAIOHBHIEZ-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 342.4, ALogP 4.49, HBA 3, HBD 0, PSA 46.34, QED 0.51
Compound (SMILES): Cc1cc2[nH]ncc2cc1N=C(N)S
InChIKey: NWVUGPRSNMHENF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 206.27, ALogP 1.75, HBA 2, HBD 3, PSA 67.06, QED 0.38
Compound (SMILES): N[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-RBZYPMLTSA-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 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)COc1cc(=O)n(C)c2ccccc12
InChIKey: DYCDAPDIGRJKEY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.26, ALogP 3.63, HBA 4, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): O=C(CC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl
InChIKey: QOEJFRSKDRCMNZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.72, ALogP 3.46, HBA 4, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(O)c(CNc3ccc4c(c3)OCCO4)cc12
InChIKey: GPOMMJNGDITCJR-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 388.43, ALogP 3.82, HBA 7, HBD 2, PSA 81.43, QED 0.55
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3C)cc21
InChIKey: KMOFTVCAGJNSAX-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 = 10 nM (pChEMBL 8)
Descriptors: MW 448.5, ALogP 5.68, HBA 5, HBD 2, PSA 104.58, QED 0.39
Compound (SMILES): CCc1nc(SCC(=O)N2CCOCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: AERAGTLHENCARI-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.44, ALogP -0.46, HBA 9, HBD 0, PSA 99.32, QED 0.52
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)c2oc3c(C)c(C)ccc3c2C)cc1
InChIKey: CDPUHBZIBZUPSV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.48, ALogP 6.1, HBA 3, HBD 0, PSA 46.59, QED 0.42
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: RKKRRTPSRDKVHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.41, ALogP 2.89, HBA 6, HBD 1, PSA 108.93, QED 0.6
Compound (SMILES): Cn1cnc2c(=O)oc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3c21
InChIKey: KANFUPDCKPBWGV-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 373.37, ALogP 2.62, HBA 6, HBD 1, PSA 94.2, QED 0.56
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3nc(Nc4ccc(C#N)cc4)ccc3c2)CC1
InChIKey: LPRGWJSAJCXRGG-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 406.51, ALogP 4.27, HBA 5, HBD 1, PSA 86.09, QED 0.7
Compound (SMILES): CCCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIKey: NYQUDNZZMYFZSY-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 347.22, ALogP 4.09, HBA 6, HBD 0, PSA 65.22, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(O)CNc2ccc(Cl)cc2)n(C)c1=O
InChIKey: OMSTXVDQUZQMQK-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 363.81, ALogP 0.56, HBA 8, HBD 2, PSA 94.08, QED 0.69
Compound (SMILES): CCn1c(-c2ccccc2)c(C(=O)CC#N)c2ccccc21
InChIKey: AHBCWBZOKBZEMN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.35, ALogP 4.42, HBA 3, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2ccc(Br)o2)c1
InChIKey: IBNICHVMUYHJEX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.21, ALogP 3.48, HBA 3, HBD 2, PSA 54.27, QED 0.82
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)c2ccc3ccccc3n2)cc1
InChIKey: DNSXGQKMCUVDFA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.44, ALogP 3.88, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1cccc(Br)c1
InChIKey: MFFJNDLOMREIGQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 352.14, ALogP 2.43, HBA 6, HBD 1, PSA 86.48, QED 0.91
Compound (SMILES): CCCCC(OC(=O)c1cc2occc2n1C)C(=O)NCC1CCCO1
InChIKey: ZOZRGJYCXYEXQU-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.43, ALogP 2.78, HBA 6, HBD 1, PSA 82.7, QED 0.73
Compound (SMILES): C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2scc(-c3cccs3)c2c1=O
InChIKey: RTRVPRMRDGECLZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 494.62, ALogP 4.45, HBA 8, HBD 1, PSA 84.3, QED 0.24
Compound (SMILES): CCSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccccc1
InChIKey: VRXANCQHWKXDJT-PTNGSMBKSA-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 309.39, ALogP 3.58, HBA 4, HBD 0, PSA 45.56, QED 0.81
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: OTDFUBBIUWENMP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 2.06, HBA 5, HBD 2, PSA 81.75, QED 0.72
Compound (SMILES): CC1CC(C)(C)NCc2ccccc21.Cl
InChIKey: NRGQDARZRLZWPI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 189.3, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): CN1C(=O)C(=C(O)c2ccccc2F)C(=O)N(C)C1=O
InChIKey: ROSWFRNBEUQZLG-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 278.24, ALogP 1.15, HBA 4, HBD 1, PSA 77.92, QED 0.47
Compound (SMILES): Cc1noc(C)c1CSCC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIKey: MNRIGMWPKGEKLN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.54, ALogP 5.57, HBA 7, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)c3cc4ccccc4o3)ccc12
InChIKey: GYOIBDMVLOZVDX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.32, ALogP 4.1, HBA 4, HBD 1, PSA 72.45, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCC(=O)c1ccccc1
InChIKey: ABOHSGGXBQUVHJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.27, ALogP 1.44, HBA 5, HBD 1, PSA 85.61, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)NC(C)c1ccccc1
InChIKey: JZRONZHPJVGIEH-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 255.32, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: WQARUVRGOHJYJX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of wild type glucocerebrosidase in human spleen homogenate using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 486.62, ALogP 5.02, HBA 6, HBD 0, PSA 66.4, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NN=C1CCCCCCC1
InChIKey: GACICPMMFXSMQV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.37, ALogP 2.12, HBA 3, HBD 2, PSA 70.56, QED 0.56
Compound (SMILES): COc1ccc(OC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)cc1
InChIKey: SOZGZXHWYPVGSK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.89, ALogP 4.96, HBA 6, HBD 0, PSA 61.31, QED 0.25
Compound (SMILES): C1=CC2CC1CC2CN1CCN(c2ccccc2)CC1
InChIKey: XHLIVZUGWXPOEE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 268.4, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(Cl)cc4Cl)c(C)c(C)cc32)c1
InChIKey: XIFYOYNGKSQHIM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.41, ALogP 5.82, HBA 5, HBD 1, PSA 73.22, QED 0.37
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1Cl
InChIKey: UUZPHZGGRLELIP-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.2, ALogP 3.46, HBA 7, HBD 1, PSA 111.43, QED 0.48
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: HHIKPJAUXZSOOO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.81, ALogP 5.74, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: XMLWRFFSPILKRO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.4, ALogP 3.27, HBA 2, HBD 1, PSA 39.34, QED 0.8
Compound (SMILES): O=C1[C@@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1ccc2ccccc2c1
InChIKey: OQXHZOSVLAWZRT-AEFFLSMTSA-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 343.34, ALogP 2.53, HBA 5, HBD 0, PSA 71.86, QED 0.67