lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O
InChIKey: BSIUGAYBALUZTD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.52, ALogP 1.49, HBA 7, HBD 2, PSA 113.5, QED 0.39
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: RUUPOOPTFUZBQW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 442.54, ALogP 3.49, HBA 5, HBD 2, PSA 104.39, QED 0.58
Compound (SMILES): CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@@]4(C)C3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-GKKRWQMFSA-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 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1Cl
InChIKey: ODEMERYPIPGBCJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.87, ALogP 3.15, HBA 5, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): COc1ccc(C(=O)NN2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIKey: NVTXREHUIIOIME-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.3, ALogP 0.28, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(OC)cc2)sc2c1CCCCC2
InChIKey: ZTKSVPYTXQOQJZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.56, ALogP 5.23, HBA 5, HBD 2, PSA 59.92, QED 0.24
Compound (SMILES): COc1ccc(-n2c(SC(C)C(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1
InChIKey: KBUMEMHFRHPHDD-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.39, ALogP 5.86, HBA 6, HBD 1, PSA 69.04, QED 0.36
Compound (SMILES): COC(=O)c1nc(N)sc1-c1ccccc1
InChIKey: FKNMSTRVGQEASS-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 234.28, ALogP 2.18, HBA 5, HBD 1, PSA 65.21, QED 0.81
Compound (SMILES): COc1ccc(OCCSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1
InChIKey: OAXHSFFQNSVVBU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.41, ALogP 4.27, HBA 7, HBD 1, PSA 78.27, QED 0.34
Compound (SMILES): CCC1Cc2c(nc(N)c3c(N)nc(N4CCCCC4)c(C#N)c23)O1
InChIKey: MYWZRGQQWJZCHQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.42, ALogP 2.37, HBA 7, HBD 2, PSA 114.08, QED 0.86
Compound (SMILES): C=CCn1c(S)nnc1-c1cc(Cl)ccc1OC
InChIKey: LXQKOJKJTSRPSW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.77, ALogP 3.08, HBA 5, HBD 1, PSA 39.94, QED 0.69
Compound (SMILES): Cc1cc2nc(C3CCN(Cc4nnnn4Cc4cccs4)CC3)[nH]c2cc1C
InChIKey: PUUYHYGBZGDZJR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 407.55, ALogP 3.66, HBA 7, HBD 1, PSA 75.52, QED 0.55
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2ccc(OC)cc2)cc1C
InChIKey: QWCMPDSDUTVZMW-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 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.51, ALogP 4.97, HBA 6, HBD 1, PSA 88.96, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1
InChIKey: SDGKRVYQTDGUFI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.34, ALogP 3.7, HBA 6, HBD 2, PSA 123.71, QED 0.5
Compound (SMILES): OCCN1CCN(c2[nH]cnc3ncnc2-3)CC1
InChIKey: GSYXUTXBOPAVMZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.29, ALogP -0.58, HBA 6, HBD 2, PSA 81.17, QED 0.76
Compound (SMILES): Cc1ccc(-n2nc3c(S)nnc(C)c3c2C)cc1
InChIKey: KCGYRJGFRLIWJP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.36, ALogP 3.03, HBA 5, HBD 1, PSA 43.6, QED 0.69
Compound (SMILES): Clc1ccc(-c2nnc(C3CCCCC3)o2)cc1
InChIKey: ASRSXDRAEGLYDZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human 15-LOX-2 assessed as enzymatic rate using arachidonic acid as substrate by UV/Vis spectrophotometric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 262.74, ALogP 4.44, HBA 3, HBD 0, PSA 38.92, QED 0.8
Compound (SMILES): Cc1cnn(C(=O)c2cc(-c3ccccc3)nc3ccccc23)c1.Cl
InChIKey: LXPBRXOGEAGLKM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.36, ALogP 4.1, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)o1
InChIKey: DPVHLUSYXUOTFV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.32, ALogP 2.75, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CCc1cc2c(C)cc(=O)oc2cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIKey: PEKSTCSHJJNYQZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.46, ALogP 3.97, HBA 6, HBD 0, PSA 86.05, QED 0.44
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)N2CCCC2)cc1
InChIKey: QJUGDIJPXMZUJD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.47, ALogP 2.92, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O
InChIKey: DUDMCOLAOVMIEZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.3, ALogP 0.28, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): CN(CC(=O)NC(=O)NCc1ccccc1)Cc1cccc(Cl)c1Cl
InChIKey: RKBYEQDNFZISDC-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 380.28, ALogP 3.45, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)c(O)c1)C(=O)O)C2=O
InChIKey: SICOVVXCBPXHSB-GFCCVEGCSA-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 371.3, ALogP 1.09, HBA 6, HBD 4, PSA 152.44, QED 0.45
Compound (SMILES): c1ccc(C(Cc2nc(-c3cccnc3)no2)c2ccccc2)cc1
InChIKey: GJEMXFNSXLHBAS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.39, ALogP 4.51, HBA 4, HBD 0, PSA 51.81, QED 0.54
Compound (SMILES): COc1cc(-c2csc(C)n2)ccc1O
InChIKey: NYTLHCVKQWFZCD-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 221.28, ALogP 2.83, HBA 4, HBD 1, PSA 42.35, QED 0.85
Compound (SMILES): Cc1cccc(N2CCCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1
InChIKey: RJAZQRUHTHFPOW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.51, ALogP 2.49, HBA 9, HBD 0, PSA 91.36, QED 0.43
Compound (SMILES): CC(C)n1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1
InChIKey: IZHMSSRLDCFZEW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 296.33, ALogP 3.37, HBA 5, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CSc1nnc3scc(-c4ccccc4)n13)CC2
InChIKey: YPKSUHGEABSVST-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 466.59, ALogP 4.15, HBA 8, HBD 0, PSA 68.96, QED 0.4
Compound (SMILES): COC(=O)c1sc2ncccc2c1OCc1ccc(Cl)cc1Cl
InChIKey: PKWUXPFYBUJIRO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.24, ALogP 4.97, HBA 5, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)ccc1OCCN1CCOCC1
InChIKey: KEDGDEQTAQBZBM-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 427.53, ALogP 2.01, HBA 9, HBD 2, PSA 130.55, QED 0.67
Compound (SMILES): CCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1
InChIKey: WCKIIRWJMBTLNN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.39, ALogP 2.87, HBA 4, HBD 2, PSA 100.54, QED 0.87
Compound (SMILES): O=C(c1ccc(Cn2cc(Br)cn2)o1)n1cccn1
InChIKey: SCGAHXDCDHCTNX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.13, ALogP 2.17, HBA 6, HBD 0, PSA 65.85, QED 0.74
Compound (SMILES): CCOC(=O)C1Nc2c(OC)cccc2C2OCCC12
InChIKey: XCUDWEUIZVWUCP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.32, ALogP 2.13, HBA 5, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CC[C@]1(C)CC(=O)NC1=O
InChIKey: HAPOVYFOVVWLRS-SSDOTTSWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 141.17, ALogP 0.45, HBA 2, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1C
InChIKey: UHZZSUVCFLZRDN-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 361.47, ALogP 3.06, HBA 3, HBD 2, PSA 82.27, QED 0.88
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N(C)Cc2cccs2)c1
InChIKey: NLZJBEGCRPLWHZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 295.43, ALogP 3.19, HBA 3, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): Cc1cccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)c1
InChIKey: GSSAXVCDAPTSKY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.6, ALogP 4.98, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(N)s1
InChIKey: BUCKKWWGTQNHAH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.58, ALogP 2.33, HBA 8, HBD 2, PSA 118.28, QED 0.68
Compound (SMILES): O=c1c(Cl)c(N2CCN(c3ccc(F)cc3)CC2)cnn1C12CC3CC(CC(C3)C1)C2
InChIKey: XTZLXHIDXKPSNV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.97, ALogP 4.29, HBA 5, HBD 0, PSA 41.37, QED 0.71
Compound (SMILES): Cc1cccc(Nc2ncccc2C(=O)NCc2cccs2)c1C
InChIKey: NMZHSGYSKDRHLZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 337.45, ALogP 4.43, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)NC2CN3CCC2CC3)c1
InChIKey: ONZMAEXKDOLEOZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.47, ALogP 3.35, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1
InChIKey: DQDXJAXRPBFAKS-VOTSOKGWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.49, ALogP 3.6, HBA 4, HBD 0, PSA 18.95, QED 0.79
Compound (SMILES): S=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1cccs1
InChIKey: MJTDUHQGFMMCRU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.54, ALogP 5.36, HBA 4, HBD 1, PSA 27.63, QED 0.63
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(N2CCCCC2)nc1
InChIKey: MYEWKQVCVGOBNT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.38, ALogP 1.98, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CCC1SC2=NC(C)=C(C(=O)OCCOC)C(/C=C/c3ccccc3OC)N2C1=O
InChIKey: YTFCDZGBVHWEMX-ZHACJKMWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.53, ALogP 3.26, HBA 7, HBD 0, PSA 77.43, QED 0.47
Compound (SMILES): Cc1cnn(-c2cc(Oc3ccccc3)ncn2)c1
InChIKey: WXCSGGUISPEQAE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.28, ALogP 2.76, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): COc1ccc(NC2=NC(C)(C)CS2)cc1
InChIKey: FRUWZSGHJPNFEC-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 236.34, ALogP 2.99, HBA 4, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): S=C(NCc1ccccc1)NCc1ccc(Cl)cc1
InChIKey: QUYGOZVWMSHCKB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.82, ALogP 3.5, HBA 1, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(OCCCF)cc1)N1CCOCC1
InChIKey: YZSNNYQTGVMZHU-QPJJXVBHSA-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 293.34, ALogP 2.3, HBA 3, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CO)o1
InChIKey: GZDUSCXOYLJTSO-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 254.29, ALogP 2.93, HBA 4, HBD 1, PSA 51.19, QED 0.78
Compound (SMILES): CCc1cc(-c2[nH]nc(C)c2-c2nc3ccccc3s2)c(O)cc1OCC(=O)NN
InChIKey: MMKDJFDQODYLIS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.5, ALogP 3.3, HBA 7, HBD 4, PSA 126.15, QED 0.21
Compound (SMILES): COc1cccc(C2Nc3ccccc3C(=O)N2O)c1O
InChIKey: ALSPBPOXXIUURS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.29, ALogP 2.36, HBA 5, HBD 3, PSA 82.03, QED 0.74
Compound (SMILES): CCCCN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2cc(Br)ccc21
InChIKey: OTIBOROKHUTHPL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.32, ALogP 4.62, HBA 2, HBD 2, PSA 56.33, QED 0.66
Compound (SMILES): Oc1ccc(O)c2c1C1c3ccccc3C2c2ccccc21
InChIKey: LXCHSZSNUOVMSM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 286.33, ALogP 4.09, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2)n1
InChIKey: UTLHGJPNNHTWKV-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 450.52, ALogP 3.81, HBA 6, HBD 2, PSA 106.23, QED 0.45
Compound (SMILES): CCc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: WPEHROQONRMYHX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.48, ALogP 4.79, HBA 2, HBD 1, PSA 18.51, QED 0.76
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2
InChIKey: AVWDIOMTSYASAL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 409.47, ALogP 3.84, HBA 8, HBD 0, PSA 75.47, QED 0.32
Compound (SMILES): COCc1cc(C)n(CC(=O)NC(C)c2ccccc2)c(=O)c1C#N
InChIKey: PSOZOOBNNYBSGJ-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 339.4, ALogP 2.05, HBA 5, HBD 1, PSA 84.12, QED 0.87
Compound (SMILES): COC(=O)c1cc2sccc2n1Cc1ccc(F)cc1Cl
InChIKey: HDABHEHPILIOFZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.78, ALogP 4.33, HBA 4, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): CCc1ccc(OCC(=O)NNC(=O)c2cnccn2)c(Br)c1
InChIKey: JKRBEAJFHYFROT-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 379.21, ALogP 1.64, HBA 5, HBD 2, PSA 93.21, QED 0.77
Compound (SMILES): COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccn1
InChIKey: WNAQXBSCHKSRNI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 306.39, ALogP 3.01, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CCC(=O)c1cc(-c2nc3ccccc3n2C)n(C)c1
InChIKey: RXGQDXKNNITIOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.33, ALogP 3.17, HBA 4, HBD 0, PSA 39.82, QED 0.68
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nn1cnnc1
InChIKey: BAQKYWBIXFKGSM-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.34, ALogP 1.95, HBA 4, HBD 1, PSA 59.81, QED 0.9
Compound (SMILES): Cc1cccc(CSCCNC(=O)CCc2ccccc2)c1
InChIKey: QWYDHZGFTUQWIJ-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 313.47, ALogP 3.98, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: QKPLVJNWVWQLRH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.38, ALogP 2.17, HBA 6, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): CCNc1nc(NCC)nc(C(=O)Nc2ccccc2)n1
InChIKey: ZDOXKFXSDLMDMZ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.34, ALogP 1.99, HBA 6, HBD 3, PSA 91.83, QED 0.75
Compound (SMILES): Cc1cccc(C)c1-n1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O
InChIKey: NPJAOJPQUQPHJV-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.51, ALogP 4, HBA 6, HBD 1, PSA 77.13, QED 0.38
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCCC3)c3ccc(F)c(Cl)c3)n2)o1
InChIKey: PUMRMPWAFPLNRV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.92, ALogP 3.52, HBA 7, HBD 1, PSA 106.15, QED 0.56
Compound (SMILES): CCOCc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1
InChIKey: HOIIMWKCKUZIGI-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 327.79, ALogP 2.99, HBA 6, HBD 1, PSA 73.34, QED 0.88
Compound (SMILES): NC(Cc1c[nH]cn1)C(=O)Nc1ccc2ccccc2c1
InChIKey: DKDILZBBFKZMRO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.33, ALogP 2.07, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3nc2S)cc1
InChIKey: BIGLADRFHLBLEE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.45, ALogP 3.05, HBA 5, HBD 1, PSA 63.16, QED 0.74
Compound (SMILES): COC(=O)c1c[nH]nc1N
InChIKey: KGQFAPZUQKYADG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 141.13, ALogP -0.22, HBA 4, HBD 2, PSA 81, QED 0.53
Compound (SMILES): CC(C)c1ccc(O)c(NC(=O)c2cncc(Br)c2)c1
InChIKey: OKIFMUFKAMXPLZ-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 335.2, ALogP 3.93, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIKey: YFICWXXIIZUJIY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.36, ALogP 2.98, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CCNC(C)=O)cc1
InChIKey: ITLCREXHEWXRAJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.84, ALogP 4, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCc2ccccc2C1
InChIKey: YTBFAWACKSYTME-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.49, ALogP 2.08, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CCn1ccc(C(=O)Nc2ccc(Cl)cn2)n1
InChIKey: RVENZTWIDBDKMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.69, ALogP 2.2, HBA 4, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O
InChIKey: LDEVNGPFTIIVRW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.28, ALogP 4.14, HBA 8, HBD 2, PSA 126.24, QED 0.51
Compound (SMILES): CC(C)CCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21
InChIKey: ZFGNVSFWPZEPNW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.53, ALogP 2.51, HBA 6, HBD 1, PSA 101.62, QED 0.6
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCOC1
InChIKey: IAQFGCYDJGGEQR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.38, ALogP 2.8, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1
InChIKey: FXPMPLOCTNNVFP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4930 nM (pChEMBL 5.307000160217285)
Descriptors: MW 418.56, ALogP 4.88, HBA 4, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): O=C(CCC(=O)OCc1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: OUYRCPLUZMRCCN-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.77, ALogP 3.71, HBA 5, HBD 1, PSA 98.54, QED 0.46
Compound (SMILES): CC1=C(C(=O)N(C)Cc2ccccc2)C2(CCC(C)CC2)OC1=O
InChIKey: GEAPDNHAYKTKGK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.42, ALogP 3.47, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1ocnc1C
InChIKey: LSNFXUKXVWPELG-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 250.69, ALogP 3.2, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): Cc1ccc(-n2cc(C(C)(C)C)nc2S)cc1
InChIKey: UAPYXBUBSURWBO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 246.38, ALogP 3.77, HBA 3, HBD 1, PSA 17.82, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: DWGNPBBEALVNIR-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.29, ALogP 3.2, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(Cl)c2)nn1C
InChIKey: OBXJKCKOIYRWOO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.9, ALogP 4.65, HBA 3, HBD 1, PSA 53.92, QED 0.53
Compound (SMILES): Cc1nc2c3ccccc3nc(SCC(=O)c3ccc(Cl)cc3)n2n1
InChIKey: OFPJXJVKUORMPG-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.85, ALogP 4.21, HBA 6, HBD 0, PSA 60.15, QED 0.31
Compound (SMILES): Cc1ccn2c(Nc3ccccc3C)c(-c3ccccc3)nc2c1
InChIKey: MGHQJNNQBKBBOH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.4, ALogP 5.36, HBA 3, HBD 1, PSA 29.33, QED 0.55
Compound (SMILES): c1ccc2c(c1)[nH]c1c3ccccc3sc21
InChIKey: FPQLXWGSGNEDCF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 223.3, ALogP 4.54, HBA 1, HBD 1, PSA 15.79, QED 0.45
Compound (SMILES): O=c1c(-c2ccc(F)c(F)c2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: OODWDKOVTOSKAX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 384.77, ALogP 3.83, HBA 5, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: XWTLKIYPPAYNKS-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 399.47, ALogP 0.36, HBA 7, HBD 0, PSA 99.47, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: LWYGKOPWCTYUTD-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 329.36, ALogP 4.04, HBA 4, HBD 2, PSA 71.32, QED 0.6
Compound (SMILES): c1csc(CSc2nnc3sc4ccccc4n23)c1
InChIKey: MCRJAEYERQMVPU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.44, ALogP 4.3, HBA 6, HBD 0, PSA 30.19, QED 0.53