lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1NCCO
InChIKey: XRMKOQJVDJACHR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.42, ALogP 2.14, HBA 6, HBD 3, PSA 104.21, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCCN3CC(C)CC(C)C3)C2)CC1
InChIKey: PEAMAQLEQQSOSW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.69, ALogP 1.2, HBA 6, HBD 1, PSA 102.5, QED 0.5
Compound (SMILES): O=C(Nc1nccc(-c2cccs2)n1)c1ccccc1Cl
InChIKey: DXDDOTFZWBKORZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(O)CCCC2=N1
InChIKey: IBTZHEGUPOQGNY-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 354.43, ALogP 4.44, HBA 6, HBD 1, PSA 74.84, QED 0.87
Compound (SMILES): CN(C)CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1.O=C(O)C(=O)O
InChIKey: ATMYYGLNTVIVQW-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 481.65, ALogP 3.83, HBA 9, HBD 1, PSA 99.73, QED 0.46
Compound (SMILES): CC(=O)N(C(C)=O)c1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C
InChIKey: JRMNCHPFMIBHKT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.86, ALogP 3.8, HBA 6, HBD 0, PSA 80.98, QED 0.67
Compound (SMILES): Cc1c(OC(C)C(=O)NCc2ccccn2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: CIGYRJNSNYHABC-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 378.43, ALogP 3.07, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): Cn1cc(/C=C(\C#N)C(=O)Nc2ccccc2O)c2ccccc21
InChIKey: JERRNTIRXOVXGL-JLHYYAGUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 4477 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.35, ALogP 3.43, HBA 4, HBD 2, PSA 78.05, QED 0.44
Compound (SMILES): COc1ccc(C(=O)N2N=C(c3cccc(OC)c3)CC2(O)C(F)(F)F)cc1
InChIKey: UEGDTRICNJKPCW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.35, ALogP 3.2, HBA 5, HBD 1, PSA 71.36, QED 0.86
Compound (SMILES): O=C(c1ccc(N2CCCC2=O)cc1)N1CCCCCC1
InChIKey: QSRLSFVKIVMJAJ-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 286.38, ALogP 2.83, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C2=COCCO2)c([N+](=O)[O-])cc1C
InChIKey: VLZXCRPRSSLIFM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.3, ALogP 1.58, HBA 7, HBD 1, PSA 117, QED 0.49
Compound (SMILES): CSc1nsc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1
InChIKey: PRZQFIIWCVSOED-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.46, ALogP 2.09, HBA 7, HBD 2, PSA 97.97, QED 0.78
Compound (SMILES): CCOc1cc(C#N)c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)cc1OCC
InChIKey: BNSZDNBEEMZIBW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 454.51, ALogP 3.07, HBA 10, HBD 1, PSA 124.18, QED 0.46
Compound (SMILES): CCc1nc2sc(C(C)=O)c(N)c2c2c1CCCC2
InChIKey: XCVLNDZQGFMOFX-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 274.39, ALogP 3.52, HBA 4, HBD 1, PSA 55.98, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)C2Cc3c(ccc4ccccc34)O2)cc1
InChIKey: NULZJQIIBCPXEW-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 398.44, ALogP 2.16, HBA 5, HBD 2, PSA 93.73, QED 0.64
Compound (SMILES): S=C(NCCc1cccc(Cl)c1)NC1CCCCC1
InChIKey: ZFVVBEMDLDEPIF-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 296.87, ALogP 3.68, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): O=C1c2ccccc2C(O)N1c1ccc(Cl)cc1
InChIKey: KZWVXAZDZXPEBM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 259.69, ALogP 2.99, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): Oc1nc2ccccc2nc1NCCN1CCOCC1
InChIKey: OPYOFUAMCWKVOW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 274.32, ALogP 1.08, HBA 6, HBD 2, PSA 70.51, QED 0.87
Compound (SMILES): Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1
InChIKey: GCIREYQDFHGYPQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.49, ALogP 2.85, HBA 6, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): CN(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: GBYLGUKGHHCSMR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.43, ALogP 3.9, HBA 4, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C(Nc1cc(N2CCOCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIKey: KPYMUIGOLOGEBW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.34, ALogP 2.12, HBA 7, HBD 2, PSA 97.84, QED 0.8
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OCc1c(C)noc1C
InChIKey: OXJBDKLCDAGQTI-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 437.5, ALogP 3.97, HBA 7, HBD 1, PSA 86.06, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: UOPUHWXWLLBPFB-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.27, ALogP 2.98, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): C(/C=C/c1ccccc1)=NNc1nc2ccccc2[nH]1
InChIKey: KPJPSAJGKAYSMB-VFXUPEKQSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.32, ALogP 3.67, HBA 3, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): Cc1cc(=O)n2ccccc2c1C#N
InChIKey: SCJCLTCLYYYMGS-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 184.2, ALogP 1.48, HBA 3, HBD 0, PSA 45.27, QED 0.62
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc1OC
InChIKey: JJTWDBITQPVOMW-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 463.51, ALogP 2.8, HBA 8, HBD 3, PSA 132.06, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1
InChIKey: QVRLWOKEQILJKI-UXBLZVDNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.45, ALogP 2.52, HBA 7, HBD 1, PSA 106.88, QED 0.44
Compound (SMILES): CCOc1ccccc1Nc1nnc(SC(C)C(=O)Nc2nc(-c3ccccc3)cs2)s1
InChIKey: QUBJIDSGWUNDKJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.64, ALogP 5.92, HBA 9, HBD 2, PSA 89.03, QED 0.29
Compound (SMILES): Oc1ccccc1-c1nc(NCc2ccco2)c2ccccc2n1
InChIKey: JJFFMARTXFNMIY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.35, ALogP 4.21, HBA 5, HBD 2, PSA 71.18, QED 0.59
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)n2)c1
InChIKey: MVQLJWIEEMVSRH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.49, ALogP 4.31, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2cnccn2)cc1
InChIKey: GPZSWRSLVKGCCV-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.36, ALogP 0.43, HBA 6, HBD 3, PSA 105.24, QED 0.55
Compound (SMILES): COc1ccc2cc3c(N)c(C(=O)N4CCCC4)sc3nc2c1
InChIKey: SFSHJGNPSPVNDM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.41, ALogP 3.28, HBA 5, HBD 1, PSA 68.45, QED 0.78
Compound (SMILES): Cc1ccc(N=C(S)N(C)Cc2cn(C)c3ccccc23)cc1
InChIKey: ZTWXGQRMVGRICE-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 323.47, ALogP 4.54, HBA 2, HBD 1, PSA 20.53, QED 0.43
Compound (SMILES): O=C(O)c1cc(NCc2cccs2)ccc1N1CCOCC1
InChIKey: ZBMHFRJYKNUWID-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 318.4, ALogP 2.9, HBA 5, HBD 2, PSA 61.8, QED 0.89
Compound (SMILES): c1ccc(-n2ncc3c(N4CCC5(CC4)OCCO5)ncnc32)cc1
InChIKey: DSLAXKZREUZXHK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.38, ALogP 2.16, HBA 7, HBD 0, PSA 65.3, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccnc1
InChIKey: QVSKVHWIRBPLKY-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 452.56, ALogP 2.61, HBA 6, HBD 1, PSA 84, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1c(O)nc2c(c1O)CCCC2
InChIKey: PYGKQVPPAUWISY-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.41, ALogP 1.59, HBA 5, HBD 3, PSA 85.69, QED 0.78
Compound (SMILES): CCn1c(C)cc(/C=C2/SC(=O)N(C(C)C(=O)OC)C2=O)c1C
InChIKey: XXODKAWTALDZCW-MDWZMJQESA-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 336.41, ALogP 2.72, HBA 6, HBD 0, PSA 68.61, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)O)nc3)nc2c1
InChIKey: VUTJLUDVOOTRGZ-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 299.36, ALogP 3.11, HBA 4, HBD 2, PSA 78.87, QED 0.72
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2SCc2ccccc2)s1)Nc1ccccc1F
InChIKey: ZCCJIOWLKYKOBU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 436.54, ALogP 6.28, HBA 5, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): Clc1ccc(Cc2nnc(-c3cccs3)o2)cc1
InChIKey: PPXJCMJREIBPQI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.75, ALogP 4.04, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Cc1ccccc1SCC(=O)Nc1cccc(C#N)c1
InChIKey: XWPQKSMVCAEWIB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 282.37, ALogP 3.6, HBA 3, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)c1ccc(Br)cc1
InChIKey: NLMIKGRRXHDHIP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.19, ALogP 2.83, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc(OCc2c(C)noc2C)c1
InChIKey: LGWFRGAAUFCXOU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.39, ALogP 4.43, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): c1ccc2c(c1)ncn2-c1ccc(-c2ccnc3ncnn23)cc1
InChIKey: LKQJINYEHSDHIK-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 312.34, ALogP 3.13, HBA 6, HBD 0, PSA 60.9, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4ccccc4Cl)o3)cc2)cc1
InChIKey: WMMHPILYPHGNKR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.99, ALogP 5.79, HBA 6, HBD 1, PSA 85.09, QED 0.34
Compound (SMILES): CC(C)CCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O
InChIKey: GTGXEELGORCEPI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.55, ALogP 4.62, HBA 6, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2cccc(C)c2)cc1
InChIKey: GMKVVRFROVPSSF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.41, ALogP 3.51, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3C)o2)c1
InChIKey: RQGWSFVQUVCGBX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.45, ALogP 4.39, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): O=C1/C(=C/c2cccs2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: VWAZCVPSBKHJKM-XFXZXTDPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 382.51, ALogP 2.84, HBA 6, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(C4CC4)n3Cc3ccco3)ccc21
InChIKey: OEAFRVBVECMLTI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.59, ALogP 5.66, HBA 7, HBD 1, PSA 77.88, QED 0.3
Compound (SMILES): CCOc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1
InChIKey: PLKCFOMWSPKGBV-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 378.52, ALogP 2.64, HBA 7, HBD 1, PSA 63.73, QED 0.83
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1F)c1cccc2nonc12
InChIKey: SKLMLYILNLHCKQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.27, ALogP 2.3, HBA 5, HBD 1, PSA 85.09, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C[n+]1cccc(C)c1.[Cl-]
InChIKey: DYFFNVWRVQDAIK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.76, ALogP 2.58, HBA 2, HBD 1, PSA 42.21, QED 0.88
Compound (SMILES): COc1ccc(O)c(C(=O)C2c3ccccc3C(=O)N2c2ccc(C)cc2)c1
InChIKey: INLBTJWNEMKYDO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.41, ALogP 4.29, HBA 4, HBD 1, PSA 66.84, QED 0.69
Compound (SMILES): COc1ccc(N(C(=O)c2ccc(Cl)cc2)C2=CC3CCC(C2)N3C)cc1.Cl
InChIKey: JXCVMUXBOMFGKF-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 76295 nM (pChEMBL 4.119999885559082)
Descriptors: MW 382.89, ALogP 4.75, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: UMVZIYQNOLOHNI-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 338.46, ALogP 3.6, HBA 6, HBD 1, PSA 57.18, QED 0.92
Compound (SMILES): c1nc(COc2nsnc2N2CCOCC2)cs1
InChIKey: VYWCMAYQDDAZCV-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 284.37, ALogP 1.41, HBA 8, HBD 0, PSA 60.37, QED 0.85
Compound (SMILES): Clc1ccc(OCCn2cnc3ccccc32)c(Cl)c1
InChIKey: DZFVHMKKAOFZBO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.18, ALogP 4.42, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): C=CCn1c(S)nnc1-c1cc2cccc(OC)c2o1
InChIKey: AZDGWWHAXYSGLB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.34, ALogP 3.17, HBA 6, HBD 1, PSA 53.08, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2CCN1CCOCC1
InChIKey: HKMNYBPTHBQNRO-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 322.37, ALogP 1.47, HBA 5, HBD 0, PSA 80.36, QED 0.62
Compound (SMILES): CC1(C)CC([NH+]=c2cc(-c3ccccc3)oc3ccc(Cl)cc23)CC(C)(C)N1.F[B-](F)(F)F
InChIKey: LVLIKCLFQFHBSY-UHFFFAOYSA-O
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 394.95, ALogP 5.96, HBA 3, HBD 1, PSA 37.53, QED 0.58
Compound (SMILES): CC(C)c1ccc(CC(C)C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1
InChIKey: TZUMUGLNHNZAKZ-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 378.51, ALogP 5.65, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): CCOc1ccc(N(Cc2cc3ccc(C)cc3nc2O)S(C)(=O)=O)cc1
InChIKey: KRZXHHVACWDRJE-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 386.47, ALogP 3.61, HBA 5, HBD 1, PSA 79.73, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)no1
InChIKey: JGQMHYIHPMKVJD-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 327.37, ALogP 3.55, HBA 5, HBD 2, PSA 84.23, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccnc(-c3ccccc3)n2)cc1CS(=O)(=O)c1ccc(Cl)cc1
InChIKey: MVKOXGCXIDTDLK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.92, ALogP 5.35, HBA 6, HBD 0, PSA 103.06, QED 0.28
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)CC1
InChIKey: YADGGGXQXWRFRM-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 386.45, ALogP 2.71, HBA 6, HBD 1, PSA 97.56, QED 0.82
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIKey: SIFSIBAYAFDXME-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.47, ALogP 2.77, HBA 7, HBD 0, PSA 99.89, QED 0.32
Compound (SMILES): N#C/C(=C\c1ccc(-c2nc3ccccc3s2)o1)C(N)=O
InChIKey: ZICVGDALTWNSPM-VQHVLOKHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.32, ALogP 2.95, HBA 5, HBD 1, PSA 92.91, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cccc2ccccc12)c1cccc2nonc12
InChIKey: LZTXMVHCZHWAOQ-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 325.35, ALogP 3.18, HBA 5, HBD 1, PSA 85.09, QED 0.63
Compound (SMILES): O=C(Nc1ccc2snnc2c1)Nc1cccc2ccccc12
InChIKey: YYPFFGGDEUTASO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.38, ALogP 4.49, HBA 4, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cnccn2)c1
InChIKey: GWTJPGWCVNRESW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.28, ALogP 1.91, HBA 5, HBD 1, PSA 81.18, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccsc2)CC(=O)N1
InChIKey: WLUHHXQSCIQALC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.5, ALogP 3.77, HBA 5, HBD 2, PSA 81.99, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(NC(=O)c2cccs2)c1
InChIKey: IUARPODBLMDRIG-MDZDMXLPSA-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 393.42, ALogP 4.56, HBA 5, HBD 2, PSA 101.34, QED 0.36
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(-c2ccsc2C(=O)OC)o1
InChIKey: QHISWGCVIQCFQD-CSKARUKUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.35, ALogP 3.26, HBA 7, HBD 0, PSA 89.53, QED 0.47
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)NCc1ccco1
InChIKey: GMCVYRQDJDRNOY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 287.24, ALogP 2.12, HBA 4, HBD 1, PSA 60.06, QED 0.94
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)CC1
InChIKey: ZOYJAAZKZAKDIF-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.5, ALogP 1.05, HBA 8, HBD 1, PSA 105.46, QED 0.64
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(CC(C)C)c(C#N)c(=O)n12
InChIKey: SZZYPZMBQUIXRA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.84, ALogP 2.78, HBA 8, HBD 0, PSA 102.28, QED 0.61
Compound (SMILES): O=C(CCl)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIKey: FABBPALZPRVRSG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.18, ALogP 4.83, HBA 3, HBD 0, PSA 29.96, QED 0.58
Compound (SMILES): S=C(Nc1ccc(Nc2ccccc2)cc1)Nc1ccccn1
InChIKey: KXILBXSASVCNPW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.42, ALogP 4.63, HBA 3, HBD 3, PSA 48.98, QED 0.61
Compound (SMILES): CC(C)NC(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: GFONZIAOROBTDF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.26, ALogP 2.55, HBA 4, HBD 2, PSA 84.27, QED 0.65
Compound (SMILES): Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCC(C(=O)N2CCOCC2)C1
InChIKey: AGNZLEKQHABLKD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.92, ALogP 3.1, HBA 7, HBD 0, PSA 77.27, QED 0.71
Compound (SMILES): CSc1ccc(NC(=O)N2CC=C(n3c(O)nc4ccccc43)CC2)cc1
InChIKey: DNVPDSLWWRRHCR-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 380.47, ALogP 4.24, HBA 5, HBD 2, PSA 70.39, QED 0.67
Compound (SMILES): Oc1cc(CSc2ccccc2)nc(-c2ccncc2)n1
InChIKey: SSGXGGUYJQTXOV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.37, ALogP 3.54, HBA 5, HBD 1, PSA 58.9, QED 0.75
Compound (SMILES): COc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3cccs3)n2)cc1
InChIKey: BNAVMGZIYZWXNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.53, ALogP 4.71, HBA 6, HBD 0, PSA 51.66, QED 0.6
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1ccccc1
InChIKey: RFQYUDBIZBPLKN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 391.45, ALogP 4.27, HBA 7, HBD 1, PSA 81.15, QED 0.37
Compound (SMILES): O=C(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: JXZGVQPHPKMFPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.42, ALogP 2.51, HBA 4, HBD 1, PSA 79.37, QED 0.92
Compound (SMILES): CCOc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1
InChIKey: IXUNEOJMAUIGEB-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 329.38, ALogP 2.72, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COc1cccc(-c2nnc(SCc3cccnc3)o2)c1
InChIKey: RVLIWJFYIDNPII-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 299.36, ALogP 3.43, HBA 6, HBD 0, PSA 61.04, QED 0.67