lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OCc2nnc(NC(=O)c3ccco3)s2)c(C)c1
InChIKey: URZGXRQIICQLIH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.38, ALogP 3.58, HBA 6, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): Nc1ccc(SCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: SYHPYRURUTWAPB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.37, ALogP 2.66, HBA 4, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1cc(OC)cc(OC)c1OC
InChIKey: RNWFADNBRVVOGZ-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 436.47, ALogP 3.29, HBA 9, HBD 1, PSA 96.73, QED 0.56
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cccs1)c1ccco1
InChIKey: AYHGIEHEFRUORL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.35, ALogP 1.29, HBA 5, HBD 3, PSA 83.37, QED 0.57
Compound (SMILES): Cc1cnc(NC(=O)c2sc(Nc3ccccc3)nc2N)o1
InChIKey: MLAHIAORDSHUPI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.36, ALogP 3.02, HBA 7, HBD 3, PSA 106.07, QED 0.68
Compound (SMILES): S=C(NCCCN1CCOCC1)Nc1ccc(Nc2ccccc2)cc1
InChIKey: PWJIARCICKAGLC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.52, ALogP 3.44, HBA 4, HBD 3, PSA 48.56, QED 0.51
Compound (SMILES): Cc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1c(F)cccc1Cl
InChIKey: IAQNDHNUGXBPNG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.94, ALogP 3.08, HBA 7, HBD 0, PSA 72.62, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(OC)c(Cn3nc(C)cc3C)c1)C2=O
InChIKey: CPQCZJVJAXSKOM-UDWIEESQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.49, ALogP 4.78, HBA 5, HBD 0, PSA 53.35, QED 0.58
Compound (SMILES): Nc1nccc(-c2ccc(-n3cnc4ccccc43)cc2)n1
InChIKey: HRVCVRYPQNBZKI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.33, ALogP 3.06, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: MPANMNYYLHLTCW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.54, ALogP 2.01, HBA 8, HBD 1, PSA 131.32, QED 0.48
Compound (SMILES): COc1cc(S(N)(=O)=O)c(OC)cc1N
InChIKey: XUEVFQRBADJXLR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.26, ALogP -0.07, HBA 5, HBD 2, PSA 104.64, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc2nc(C(F)(F)F)nc(O)c2c1
InChIKey: OBBHPRQRZBYBHN-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 286.21, ALogP 2.53, HBA 5, HBD 1, PSA 72.31, QED 0.86
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: JIGPFXZXYSFAGH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 14689.45 nM (pChEMBL 4.829999923706055)
Descriptors: MW 457.55, ALogP 3.11, HBA 6, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): COc1ccc(NC(S)=NCC2CCN(c3ccc(OC)cc3)C2)cc1
InChIKey: GPUHIRSALCEOGX-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 371.51, ALogP 3.93, HBA 4, HBD 2, PSA 46.09, QED 0.46
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1/C=C1\NC(=S)NC1=O
InChIKey: XZPAODOSZXXBRT-GHXNOFRVSA-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 332.82, ALogP 2.24, HBA 4, HBD 2, PSA 58.95, QED 0.67
Compound (SMILES): COc1cccc(OCc2nc3cc(Br)c[nH]c-3n2)c1
InChIKey: JFKNDDBIQAPPCB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.17, ALogP 3.26, HBA 4, HBD 1, PSA 60.03, QED 0.8
Compound (SMILES): COc1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: QERBLUGVPVNLID-ZHACJKMWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.35, ALogP 3.52, HBA 5, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c21
InChIKey: SGYIMBHOXCPAKB-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 491.6, ALogP 4.06, HBA 6, HBD 0, PSA 63.37, QED 0.37
Compound (SMILES): COC1=C(Nc2ccccc2OC)C(=O)c2ccccc2C1=O
InChIKey: DZDNYTAFVNOKBX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.32, ALogP 3.04, HBA 5, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccc(Cl)cc1
InChIKey: KWIXXPUDIJMHLM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.88, ALogP 2.51, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): COc1cc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(O)oc3c2)cc1Cl
InChIKey: GYVAUCNCOYTKER-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 455.88, ALogP 2.46, HBA 8, HBD 2, PSA 131.2, QED 0.56
Compound (SMILES): COCc1cc(Sc2ccc(Br)cc2)nc(-c2ccccc2)n1
InChIKey: ZDVQZJOKZWATLC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.3, ALogP 5.2, HBA 4, HBD 0, PSA 35.01, QED 0.56
Compound (SMILES): CCOc1ccc(-n2c(C)c(C(=O)OC)c3cc(O)ccc32)cc1
InChIKey: SYHGGKMWEJJBRM-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 325.36, ALogP 3.83, HBA 5, HBD 1, PSA 60.69, QED 0.74
Compound (SMILES): c1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1
InChIKey: POFNBNZSPYVSRS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.36, ALogP 2.7, HBA 6, HBD 0, PSA 55.96, QED 0.73
Compound (SMILES): CCNc1nc(NCC)nc(Oc2ccc(N)cc2)n1
InChIKey: QIFUSUIZHYFJGC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.33, ALogP 2.11, HBA 7, HBD 3, PSA 97.98, QED 0.69
Compound (SMILES): NC(=O)COc1c(-c2ccco2)oc2ccccc2c1=O
InChIKey: QOXIHYSYPVUAHB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.26, ALogP 1.92, HBA 5, HBD 1, PSA 95.67, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)cc1)Oc1ccccc1N1CCOCC1
InChIKey: WQFBHKMAYYSDPL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.33, ALogP 3.27, HBA 4, HBD 1, PSA 50.8, QED 0.94
Compound (SMILES): CCN(CC)c1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1
InChIKey: DNKNZUXEZMQUKQ-XMHGGMMESA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.44, ALogP 3.76, HBA 3, HBD 1, PSA 56.13, QED 0.62
Compound (SMILES): Cc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc5c(s4)CCCC5)n3c2c1
InChIKey: PUYIOIRZWDUOMB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.57, ALogP 4.57, HBA 7, HBD 1, PSA 72.18, QED 0.49
Compound (SMILES): COc1cc(C(C)=O)ccc1OC(=O)N(C)c1ccccc1
InChIKey: ZDXPICFVXZZHAI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 299.33, ALogP 3.53, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): COc1ccccc1Nc1nc2nonc2nc1N1CCCCC1C
InChIKey: OFOHTFNLBOYPEX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.39, ALogP 3.14, HBA 8, HBD 1, PSA 89.2, QED 0.77
Compound (SMILES): Cc1ccccc1NCc1ccccc1O.Cl
InChIKey: OGKAPFPJRYURFT-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 213.28, ALogP 3.31, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): Cc1ccc2c(C)c(C(=O)N(C)C(C)c3ccon3)oc2c1C
InChIKey: VCEBMVZKQCZQGT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 312.37, ALogP 4.18, HBA 4, HBD 0, PSA 59.48, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: JTMQGPLGCCHGPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 505.43, ALogP 6.04, HBA 4, HBD 3, PSA 90.54, QED 0.38
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)nc1)NCc1cccs1
InChIKey: PNFVXCKNBBFAMP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.76, ALogP 2.27, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): Cc1cc(C)c2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)cc(C)c2c1
InChIKey: PTLJEWINXNQGDR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.55, ALogP 2.9, HBA 5, HBD 0, PSA 67.34, QED 0.75
Compound (SMILES): CC(O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: DTTAPIWREMGQRB-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 495.99, ALogP 1.26, HBA 7, HBD 2, PSA 116.25, QED 0.53
Compound (SMILES): CCc1ccc(C2(C)SC(NC(C)=O)=NN2C(C)=O)cc1
InChIKey: IRMRHURVQVRIBT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.4, ALogP 2.42, HBA 4, HBD 1, PSA 61.77, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1
InChIKey: RJSVDDFUUVBEGU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.95, ALogP 5.68, HBA 7, HBD 0, PSA 68.92, QED 0.28
Compound (SMILES): Cl.O=C(NCCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: HXRIDNGEAAPDNP-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 382.49, ALogP 2.66, HBA 6, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1S(=O)(=O)Nc1ccccc1
InChIKey: BFORCNXRHJXYOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 3.44, HBA 5, HBD 2, PSA 112.65, QED 0.55
Compound (SMILES): COc1ccccc1-c1c(C)c(C)nc(N)c1C#N
InChIKey: MSGSTYDFHPUBPM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.31, ALogP 2.83, HBA 4, HBD 1, PSA 71.93, QED 0.89
Compound (SMILES): Cc1ccc(-c2nc(CN(C)C3CCOC3)c(C)o2)s1
InChIKey: XXJJGKPHZICTPC-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 292.4, ALogP 3.24, HBA 5, HBD 0, PSA 38.5, QED 0.87
Compound (SMILES): COc1cccc(SCc2noc(C(=O)NCc3ccccc3)c2C(=O)NCc2ccccc2)c1
InChIKey: XHXKFMOEDRNITE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.58, ALogP 4.84, HBA 6, HBD 2, PSA 93.46, QED 0.31
Compound (SMILES): CC1CC(C)CN(CCCNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1
InChIKey: PLICBESCSQLKKT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  26.7 nM (pChEMBL 7.572999954223633)
Descriptors: MW 498.49, ALogP 3.39, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccccc1Cl
InChIKey: QDAZFIGBUHDKGY-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  33221 nM (pChEMBL 4.479000091552734)
Descriptors: MW 431.9, ALogP 3.54, HBA 6, HBD 2, PSA 85.35, QED 0.58
Compound (SMILES): NNC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: HHPIIZJILLCOBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.21, ALogP 1.49, HBA 4, HBD 2, PSA 72.94, QED 0.49
Compound (SMILES): O=C(c1ccccc1F)N(Cc1nc(O)c2ccccc2n1)C1CCCC1
InChIKey: XUGDYCNFYZBPLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.41, ALogP 4.06, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc(OC)c1OC
InChIKey: GQJJNMSNWLLMTG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.48, ALogP 3.73, HBA 9, HBD 0, PSA 92.91, QED 0.48
Compound (SMILES): CCCCC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1
InChIKey: MYZGVWRRLGHYGP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.3, ALogP 2.72, HBA 4, HBD 1, PSA 65.79, QED 0.93
Compound (SMILES): CCOc1cc2oc(=O)c3c(c2cc1Cl)CCC3
InChIKey: TZDMLNKCAJJJHW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.71, ALogP 3.33, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C)c1C
InChIKey: RJAXESYJTSFTLQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.46, ALogP 3.54, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCCNC(=O)c1cccc(Cn2nc(C)c(Br)c2C)c1
InChIKey: WZURCIGKPSSFOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): Cc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12
InChIKey: ALKNPSYKVZDAJT-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 275.31, ALogP 0.78, HBA 7, HBD 0, PSA 64.78, QED 0.77
Compound (SMILES): CCCCC(CC)C(=O)Oc1ccc(O)c(C(C)(C)C)c1
InChIKey: AUQPRLDEZMUMIZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.42, ALogP 4.81, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): O=C(O)CCC(=O)CCC(=O)c1ccccc1
InChIKey: DCNLNHPQCXZOHD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 234.25, ALogP 2.08, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): COCCn1nnnc1C(CC(C)C)N1CCN(c2cccc(OC)c2)CC1.Cl
InChIKey: ZRKGXHCCGGFLIV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.52, ALogP 2.24, HBA 8, HBD 0, PSA 68.54, QED 0.65
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCCN3CCN(C)CC3)cc12
InChIKey: ZRCIOTROPFYKRS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.44, ALogP 2.27, HBA 5, HBD 1, PSA 61.61, QED 0.78
Compound (SMILES): Nc1[nH]nc(C(F)(F)F)c1-c1ccccc1
InChIKey: PTOIGRHOCJXCQD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 227.19, ALogP 2.68, HBA 2, HBD 2, PSA 54.7, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)NNC(=S)Nc1ccccc1
InChIKey: XTVJYOVFEYXZQK-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 = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.37, ALogP 2.25, HBA 2, HBD 3, PSA 53.16, QED 0.6
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIKey: DBHVXFWECUTERC-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 385.42, ALogP 4.29, HBA 5, HBD 2, PSA 110.57, QED 0.52
Compound (SMILES): O=C(c1coc(=O)c(Br)c1)N1CCOCC1
InChIKey: FNUVJTCGUJKSEQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.1, ALogP 0.87, HBA 4, HBD 0, PSA 59.75, QED 0.77
Compound (SMILES): Cc1cccc(OCCN2CSC(=S)N(C)C2)c1
InChIKey: GGIWGCBBDSETJD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.43, ALogP 2.55, HBA 4, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1CCN(Cc1ccncc1)C(S)=Nc1cccc(F)c1
InChIKey: ILAQQGIJQMLOKL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.53, ALogP 5.81, HBA 2, HBD 2, PSA 44.28, QED 0.23
Compound (SMILES): Cc1nonc1CC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F
InChIKey: NCPZHRSKFKCQBT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 390.42, ALogP 3.72, HBA 4, HBD 1, PSA 75.02, QED 0.58
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c(=O)cc1Oc1ccccc1
InChIKey: BMVRSQWARJTUGW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.32, ALogP 2.81, HBA 6, HBD 0, PSA 70.42, QED 0.69
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2c(c1)nc1n2CCOC1
InChIKey: GZBBCBKHQLFIDG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.35, ALogP 2.58, HBA 5, HBD 1, PSA 65.38, QED 0.8
Compound (SMILES): COCCn1c(S)nc2ccccc21
InChIKey: GJGGNVTXYUALAR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 208.29, ALogP 1.97, HBA 4, HBD 1, PSA 27.05, QED 0.78
Compound (SMILES): CC(C)CCN/C=C1/C(=O)N(c2ccccc2)C(=O)c2ccccc21
InChIKey: LVGUCQUGOLMJMM-XMHGGMMESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 334.42, ALogP 3.85, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): N=C(NOS(=O)(=O)c1ccccc1)c1ccccn1
InChIKey: TWZDQVOIEAHXAL-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 277.31, ALogP 1.32, HBA 5, HBD 2, PSA 92.14, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3sc(C)cc3c(=O)n2C)c(OC)c1
InChIKey: GQUPQXNHETWWCE-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 405.5, ALogP 3.05, HBA 8, HBD 1, PSA 82.45, QED 0.5
Compound (SMILES): CC(C)CCNC(=O)C(c1cccs1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: ZSAREJITNIUZLT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.61, ALogP 3.4, HBA 7, HBD 1, PSA 89.35, QED 0.49
Compound (SMILES): O=C(CCn1nnc2ccccc21)Nc1nnc(Cc2ccccc2)s1
InChIKey: PAEIGPLFPKGLNK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.43, ALogP 2.9, HBA 7, HBD 1, PSA 85.59, QED 0.57
Compound (SMILES): Cc1ccnc(NCc2c(O)ccc3ccccc23)c1
InChIKey: BIBREOZCSNFKLF-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 264.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): N#Cc1cc(NC2CCCC2)c([N+](=O)[O-])cc1C#N
InChIKey: BLCUERMHLJJTLN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 256.26, ALogP 2.69, HBA 5, HBD 1, PSA 102.75, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCCCC2)c(OC)c1
InChIKey: KDVYEWZSMOOOMR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 496.63, ALogP 4.02, HBA 8, HBD 1, PSA 85.69, QED 0.34
Compound (SMILES): N#Cc1c(Nc2ccc(F)cc2)sc(C(=O)c2ccc(F)cc2)c1N
InChIKey: TWBXPXSVVHUWOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.37, ALogP 4.45, HBA 5, HBD 2, PSA 78.91, QED 0.68
Compound (SMILES): CCOC(=O)C1=C2c3ccc4ccccc4c3CC(C)(C)N2C(=O)C1=O
InChIKey: ROEZPYLDSODIHV-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 349.39, ALogP 2.86, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): Cc1cccc2c(N=O)c(O)n(CCc3ccccc3)c12
InChIKey: KKZXZMUPQPTDOO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.33, ALogP 4.3, HBA 4, HBD 1, PSA 54.59, QED 0.72
Compound (SMILES): Cn1c(=O)c2nc(NNC(=O)c3ccc([N+](=O)[O-])cc3)cnc2n(C)c1=O
InChIKey: FPVVNMCCYOPHOE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.31, ALogP -0.31, HBA 10, HBD 2, PSA 154.05, QED 0.47
Compound (SMILES): O=C(NCCCN1CCN(CCCNC(=O)c2cccc(Cl)c2)CC1)c1cccc(Cl)c1
InChIKey: UIWOTFICCQUQQZ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  9440 nM (pChEMBL 5.025000095367432)
Descriptors: MW 477.44, ALogP 3.55, HBA 4, HBD 2, PSA 64.68, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1
InChIKey: OCSHCMVAQDCYOQ-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 524.6, ALogP 5.05, HBA 9, HBD 1, PSA 131.25, QED 0.32
Compound (SMILES): CC(C)Sc1ncnc2c1oc1ccccc12
InChIKey: SGOADMSJOPXJPK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.32, ALogP 3.88, HBA 4, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): Cc1ccsc1C=C1C(=O)c2ccccc2C1=O
InChIKey: DGJMRTAIJBODEK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.31, ALogP 3.52, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(Cl)cc2)cc1
InChIKey: HSAILZBGXNCOLQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.87, ALogP 4.31, HBA 6, HBD 1, PSA 92.62, QED 0.58
Compound (SMILES): CCCCN1CN=C(S)N(CCc2ccccc2)C1
InChIKey: VKLFGURXWYLPLV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.44, ALogP 2.85, HBA 3, HBD 1, PSA 18.84, QED 0.81
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIKey: LWEZWZUVOVPFJV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.54, ALogP 3.8, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CCc1ccc(NC(=S)N2CCCC2)cc1
InChIKey: MPFRZVSPXFVNNA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 234.37, ALogP 3.04, HBA 1, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): CCC(=O)Nc1cccc(-c2ccc(N3CCN(C)CC3)nn2)c1
InChIKey: QGGMQVXBWRAPQO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.42, ALogP 2.24, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): CC(=O)N1CN(Cc2ccccn2)Cc2c1sc1c2CCCC1
InChIKey: ASIHEQWQLSKJFD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.45, ALogP 3.35, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CC(=O)c1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIKey: DCNWZMWERMSHRB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.7, ALogP 4.35, HBA 3, HBD 0, PSA 43.1, QED 0.65