lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc2n3ccccc3c(C)c(-c3ccccc3)c-2c1C(=O)OC
InChIKey: TXYUKFXMRKODMT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 373.41, ALogP 4.59, HBA 5, HBD 0, PSA 57.01, QED 0.49
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/OC[C@@H](O)COCc3ccco3)[C@@H]2O)c1
InChIKey: QJEQPAQTZONTCF-SOALBRGXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 469.49, ALogP 3.09, HBA 9, HBD 2, PSA 112.11, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)NC(C)C)sc3n2)cc1OC
InChIKey: CFFHVEUOORRBRV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.46, ALogP 3.7, HBA 6, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): COc1ccccc1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: RCJPUSOUOAULCR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.33, ALogP 0.08, HBA 8, HBD 1, PSA 122.39, QED 0.61
Compound (SMILES): O=c1c2c3c(sc2nc2sc(CN4CCOCC4)cn12)CCCC3
InChIKey: CVEXCQRTGUXYCE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.49, ALogP 2.68, HBA 7, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: NETNWPQYEFZBEX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.34, ALogP 4.81, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: XAAACMMTOLGCRQ-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 440.5, ALogP 2.05, HBA 7, HBD 0, PSA 86.01, QED 0.61
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(O)nc2c1
InChIKey: WRQJHYBHAYHWLI-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 453.56, ALogP 3.4, HBA 5, HBD 2, PSA 99.6, QED 0.6
Compound (SMILES): COc1ccc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)c1
InChIKey: BPHDPFDYLPFBTP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.35, ALogP 3.7, HBA 7, HBD 3, PSA 109.36, QED 0.37
Compound (SMILES): C=CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: VWAUHUBQTDTCSG-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 469.56, ALogP 3.28, HBA 6, HBD 1, PSA 101.62, QED 0.54
Compound (SMILES): CCN(Cc1cc(=O)n2ccsc2n1)c1cccc2ccccc12
InChIKey: PHPAORORRJNKAU-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 335.43, ALogP 3.94, HBA 5, HBD 0, PSA 37.61, QED 0.57
Compound (SMILES): COc1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)oc1ccccc12
InChIKey: IISCBGUCYQWBJH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.55, ALogP 3.68, HBA 6, HBD 1, PSA 92.09, QED 0.44
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(F)cc1
InChIKey: BWTAWTGHFNPBQQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.31, ALogP 3.42, HBA 3, HBD 0, PSA 45.81, QED 0.85
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(c1ccco1)C(C#N)=C(N)O2
InChIKey: AMVUBJGOJIQFDS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.36, ALogP 3.05, HBA 6, HBD 1, PSA 90, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)CC1
InChIKey: YMGYNKPGRQPBIK-CMDGGOBGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.48, ALogP 2.56, HBA 5, HBD 2, PSA 60.75, QED 0.64
Compound (SMILES): CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cccc(C(F)(F)F)c2)N=C(S)N1c1ccccc1
InChIKey: YCFLSZFDRPDDRL-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 512.51, ALogP 6.37, HBA 5, HBD 2, PSA 87.84, QED 0.24
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1)Oc1ccccc1
InChIKey: IKRKMYDCUZYKHX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 4.33, HBA 5, HBD 2, PSA 65.04, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2cccnc2Nc2ccc(OC)cc2)cc1
InChIKey: VTNDNVVFRDNPHG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.39, ALogP 4.09, HBA 5, HBD 2, PSA 72.48, QED 0.7
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(C)=O)cc1
InChIKey: QMQNARXGXSUFLB-PLACYPQZSA-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 388.42, ALogP 2.8, HBA 5, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): CC(NC(=O)COC(=O)c1ccccc1Nc1ccccc1)c1ccccc1
InChIKey: XVCRVBNDLGOWSW-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 374.44, ALogP 4.46, HBA 4, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): COC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OC)C1c1cccc(OC)c1OC
InChIKey: VUQPIEHTTYFBSG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.49, ALogP 3.48, HBA 8, HBD 0, PSA 74.3, QED 0.62
Compound (SMILES): Cc1ccc2cccc(OC(=O)c3ccc4c(c3)OCCO4)c2n1
InChIKey: OGUUUXPDVRKQID-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 321.33, ALogP 3.53, HBA 5, HBD 0, PSA 57.65, QED 0.53
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c4ccccc34)CC2)cc1
InChIKey: XOESIHXJXGAJKJ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 468.56, ALogP 4.34, HBA 6, HBD 0, PSA 67.79, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C2=O)cc1
InChIKey: CWGWZHGKDQAWHG-QJOMJCCJSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 557.69, ALogP 3.47, HBA 7, HBD 1, PSA 113.09, QED 0.52
Compound (SMILES): COc1ccc(C(=O)c2ccccc2O)c(O)c1
InChIKey: MEZZCSHVIGVWFI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 244.25, ALogP 2.34, HBA 4, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)c3ccccc3)c(C)oc2=O)cc1
InChIKey: QIJKVQQIGWSIRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.37, ALogP 3.44, HBA 5, HBD 1, PSA 85.61, QED 0.7
Compound (SMILES): Cl.NC(=O)C(=CNc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(N)=O
InChIKey: HBELABUNJFDDRU-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 357.22, ALogP 2.38, HBA 5, HBD 3, PSA 111.1, QED 0.43
Compound (SMILES): CCOC(=O)c1sc2nc(C)n(CC(=O)NCc3ccco3)c(=O)c2c1C
InChIKey: DZWZPNMBBVTXLK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.43, ALogP 2.16, HBA 8, HBD 1, PSA 103.43, QED 0.65
Compound (SMILES): CC(C)C1COC(c2cccc3ccccc23)=N1
InChIKey: BOUPXYXHWKSTJU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 239.32, ALogP 3.64, HBA 2, HBD 0, PSA 21.59, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCc5ccccc54)sc3c2)cc1
InChIKey: SBLUBJVOIDNSRA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 473.62, ALogP 5.93, HBA 5, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): CSc1ccccc1-c1nnc(S)o1
InChIKey: FWDJIBHZKZYFRV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 224.31, ALogP 2.75, HBA 5, HBD 1, PSA 38.92, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1OC
InChIKey: MWLNXCATBQOBEM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.39, ALogP 2.59, HBA 7, HBD 1, PSA 83.55, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(NC(=O)Nc2ccc(C)cc2)s1
InChIKey: WWJBDXMMXZXING-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 429.53, ALogP 4.23, HBA 7, HBD 3, PSA 105.24, QED 0.38
Compound (SMILES): CC(C)c1ccccc1N=C(S)NN(Cc1ccccc1)c1ccccc1
InChIKey: MYJSZVZCIZXXGZ-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 375.54, ALogP 5.94, HBA 2, HBD 2, PSA 27.63, QED 0.24
Compound (SMILES): CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccc(C)cc1
InChIKey: CXYBCMWLQRVUSX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.4, ALogP 4.1, HBA 5, HBD 1, PSA 83.6, QED 0.6
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(N(CC)CC)cc3)C2=O)cc1
InChIKey: YRBNOMARKSIGQD-HKWRFOASSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.49, ALogP 3.51, HBA 6, HBD 2, PSA 90.98, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(O)c(N=NC(S)=NCC3CCCO3)c2c1
InChIKey: MMQIWRZEEWTZDF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.37, ALogP 3.33, HBA 6, HBD 3, PSA 125.47, QED 0.2
Compound (SMILES): CCc1cccc(C)c1NC(=O)C1CCN(c2nn3c(=O)cc(C)nc3s2)CC1
InChIKey: GMSBPPLMTAZRQB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.53, ALogP 3.19, HBA 7, HBD 1, PSA 79.6, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)c2cnc3ccccc3n2)cc1
InChIKey: RGXQURWAQNHJPC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.34, ALogP 2.47, HBA 5, HBD 0, PSA 69.15, QED 0.74
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: XBFIAXVQEBQLNV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 444.53, ALogP 4.8, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccc(OC)cc3o2)c1
InChIKey: GUHXVSRRBMHSSC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: CJHNUDNLJFQKSY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.52, ALogP 3.52, HBA 5, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc2c(c1)OCO2
InChIKey: AOGXBRAWKJHJEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.41, ALogP 3.64, HBA 6, HBD 1, PSA 65.38, QED 0.77
Compound (SMILES): CCOC(=O)C1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIKey: LHSFABKSUGCJKP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.4, ALogP 3.32, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): Cl.Nc1ccc2[nH]cnc2c1
InChIKey: JBBDFXOCBQKHMN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
InChIKey: FCWYNTDTQPCVPG-LOCCHRAXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.5, ALogP 4.94, HBA 4, HBD 1, PSA 59.67, QED 0.6
Compound (SMILES): Nc1ccc2nc(-c3ccccc3)sc2c1
InChIKey: KRLJYUSJAVJLTM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 16343.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): CCCCN(C(=O)NC(=O)Nc1nc2ccc(OC)cc2s1)S(C)(=O)=O
InChIKey: JZOIPTZQZZNVQP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.48, ALogP 2.61, HBA 7, HBD 2, PSA 117.7, QED 0.77
Compound (SMILES): CCOC(=O)c1c(N2C(=O)C3C4C=CC(C4)C3C2=O)sc2c1CCC(C)C2
InChIKey: FABZOJQAWLJUQV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.49, ALogP 3.36, HBA 5, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): CCCn1nnc(NC(=S)NC(=O)C(C)(C)C)n1
InChIKey: JFSAVQHYFCFCDA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 270.36, ALogP 0.94, HBA 6, HBD 2, PSA 84.73, QED 0.8
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NN)sc2n1
InChIKey: FOUODUVGPUPSNW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 236.3, ALogP 1.1, HBA 5, HBD 3, PSA 94.03, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1c(F)cccc1F
InChIKey: AJQXHMJIKIYRHF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.23, ALogP 2.95, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCO2
InChIKey: LKWVQGSCQRYJRE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.41, ALogP 3.7, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): COc1cc(/C=C2/CCCC(C(=O)C(F)(F)F)=C2O)ccc1O
InChIKey: WYTCRKPZOQZSII-YFHOEESVSA-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 328.29, ALogP 3.91, HBA 4, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): Cc1nc2cc(-c3ccc(Br)cc3)nn2c(O)c1Cl
InChIKey: OQAIOXOEYUQKEY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 338.59, ALogP 3.83, HBA 4, HBD 1, PSA 50.42, QED 0.73
Compound (SMILES): O=C(Nc1cc(C(=O)Nc2ccccc2C(=O)O)cc(C(=O)Nc2ccccc2C(=O)O)c1)c1ccccc1
InChIKey: DZWXGLIRHZJDSE-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  7450 nM (pChEMBL 5.127999782562256)
Descriptors: MW 523.5, ALogP 4.84, HBA 5, HBD 5, PSA 161.9, QED 0.22
Compound (SMILES): Cc1ccc(Cn2c(C(=O)O)c(CNCc3ccc(OC(C)C)cc3)c3ccc(C)cc32)cc1
InChIKey: IJDOWPNTIPNGJS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 456.59, ALogP 6.08, HBA 4, HBD 2, PSA 63.49, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCN3CCCC3)ccc2N2CCCCC2)cc1
InChIKey: AVRAMRQSBFHWII-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.64, ALogP 3.61, HBA 5, HBD 2, PSA 81.75, QED 0.62
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccnc1
InChIKey: KSWOZZBWAAACRD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.9, ALogP 3.95, HBA 4, HBD 1, PSA 65.54, QED 0.69
Compound (SMILES): Nc1cc(-c2ccccc2)nn1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: RRJFLYVIYFMOTE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.31, ALogP 3.06, HBA 5, HBD 1, PSA 77.98, QED 0.42
Compound (SMILES): COc1ccc(-c2cnc(N)nc2-c2ccc(OC)cc2O)cc1
InChIKey: CKQBIKHXMSBFTE-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 16902 nM (pChEMBL 4.769999980926514)
Descriptors: MW 323.35, ALogP 3.12, HBA 6, HBD 2, PSA 90.49, QED 0.77
Compound (SMILES): CC(=O)c1cc(C#N)c(NCc2cc(-c3ccccc3)no2)nc1C
InChIKey: CQTNLKNNUSTTPN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.36, ALogP 3.73, HBA 6, HBD 1, PSA 91.81, QED 0.72
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: NNHLMYHULOANBF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 485.33, ALogP 5.49, HBA 7, HBD 1, PSA 91.41, QED 0.4
Compound (SMILES): FC(F)(F)c1cccc(N2CCc3c[nH]nc32)c1
InChIKey: CQCOPJVMLDVQGY-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 253.23, ALogP 3.12, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21
InChIKey: OVVAODHWDCPJBA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.85, ALogP 1.83, HBA 8, HBD 1, PSA 99.73, QED 0.72
Compound (SMILES): COC(=O)c1c(NC(C)=O)sc2c1CCCCC2
InChIKey: KQMLFZCLJHMPLU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.35, ALogP 2.76, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])[nH]1
InChIKey: OEZAEZWHSAVPSH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.75, ALogP 3.25, HBA 5, HBD 1, PSA 88.89, QED 0.4
Compound (SMILES): Cc1cc(C)cc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: NOUPIECGVFNXEQ-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 487.61, ALogP 4, HBA 7, HBD 2, PSA 108.52, QED 0.43
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN(Cc3nc(-c4cccc(C)c4)oc3C)C2)cc1
InChIKey: UPDBNQDBDBEZDW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.55, ALogP 4.8, HBA 4, HBD 1, PSA 58.37, QED 0.63
Compound (SMILES): Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)c2ccccc21
InChIKey: KLRBDTKKXWMEAU-YVLHZVERSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.94, ALogP 4.38, HBA 5, HBD 1, PSA 54.34, QED 0.5
Compound (SMILES): Br.Cc1ccc(SCc2cn3c(C)csc3n2)cc1
InChIKey: JUMMMUOBOAORKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.41, ALogP 4.3, HBA 4, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3ccc(F)cc3Br)cc2c1
InChIKey: PGYNXKICBNGAOF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.19, ALogP 4.33, HBA 2, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): Oc1nc2c(-c3ccccc3F)nnn2c2ccccc12
InChIKey: MPDCIGNJIGSGIR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.26, ALogP 2.79, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): Nc1nc(SCc2ccc(Cl)cc2Cl)nc2nc3c(cc12)CCCC3
InChIKey: SWSLEYJUZUJRMR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.33, ALogP 5.08, HBA 5, HBD 1, PSA 64.69, QED 0.5
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)Nc4cc(Cl)c(OC)cc4OC)C3)sc2c1
InChIKey: HRIWGYKSIKGAES-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476, ALogP 5.22, HBA 7, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): CCOc1cc(C(=O)OCC(=O)NC(C)c2ccccc2)ccc1OCC(=O)N1CCOCC1
InChIKey: COLAGNSPMGFSHU-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 470.52, ALogP 2.36, HBA 7, HBD 1, PSA 103.4, QED 0.53
Compound (SMILES): COC(=O)c1cn(NC(=O)C2COc3ccccc3O2)c(=O)c2ccccc12
InChIKey: UWTGCCSAQRNOBN-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 380.36, ALogP 1.7, HBA 7, HBD 1, PSA 95.86, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)N2CCN(c3nnc(C)c4c(C)n(-c5ccc(Cl)cc5)nc34)CC2)cc1
InChIKey: NWBFKLIMERXVBG-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 490.01, ALogP 5, HBA 6, HBD 1, PSA 79.18, QED 0.44
Compound (SMILES): COc1ccc(C(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: ALKHTRVLZRZLAZ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 348.42, ALogP 3.06, HBA 5, HBD 0, PSA 69.67, QED 0.72
Compound (SMILES): CCOc1ccccc1N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: YCWAJADYBSNMAU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.48, ALogP 2.66, HBA 5, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1
InChIKey: QFZCXSQSNPMBIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in CHO-K1 cells assessed as blockade of 1000 nM 4alphaPDD-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 288.4, ALogP 4.02, HBA 6, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1[nH]c2ccccc2c1C(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RWRFCOMBTMHJRV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.45, ALogP 4.35, HBA 3, HBD 2, PSA 42.5, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)N1c2ccc(F)cc2CCC1C
InChIKey: WRNFCWYETUYKGZ-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 314.36, ALogP 4.21, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COCCN=C(S)NN=C1CCCCC1
InChIKey: WWAUIHTXCVIFRA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 229.35, ALogP 1.83, HBA 3, HBD 2, PSA 45.98, QED 0.25
Compound (SMILES): COc1ccc(CNCC(=O)Nc2ccccc2-n2cccc2)cc1.Cl
InChIKey: HWXBCTJCWFUBFM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.41, ALogP 3.21, HBA 4, HBD 2, PSA 55.29, QED 0.7
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)O)sc2n1
InChIKey: ZAYBTAGWQGMXRC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.4, ALogP 3.24, HBA 5, HBD 1, PSA 66.32, QED 0.92
Compound (SMILES): Cc1cc(NC(=O)c2cccc(F)c2)ncc1NC(=O)c1ccco1
InChIKey: QZSMVYNLYAZMOV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 3.63, HBA 4, HBD 2, PSA 84.23, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)cc1
InChIKey: AUDMNFRPEZPOKT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.4, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): CC(C)COCc1ccc(O)c2ncccc12
InChIKey: MNOCWVILUCHHQF-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.29, ALogP 3.11, HBA 3, HBD 1, PSA 42.35, QED 0.88
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1)Nc1nccs1
InChIKey: DJANHYPRDSHXIU-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 402.44, ALogP 2.85, HBA 9, HBD 2, PSA 105.82, QED 0.39
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\c3ccccc3OC)S(=O)(=O)C2c2cccc([N+](=O)[O-])c2)cc1
InChIKey: BETYVEVROYAGKR-XQNSMLJCSA-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 494.53, ALogP 4.5, HBA 7, HBD 0, PSA 116.05, QED 0.27
Compound (SMILES): COC(=O)CSc1nc(C2CC2)cc(C(F)(F)F)c1C#N
InChIKey: OEVFMFILPWISDE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 316.3, ALogP 3.11, HBA 5, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: JDITUEKLIANXBF-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 477.56, ALogP 3.58, HBA 6, HBD 1, PSA 93.63, QED 0.48
Compound (SMILES): Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChIKey: MPIPASJGOJYODL-SFHVURJKSA-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 416.14, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46