lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)c1
InChIKey: XPBKNAHKULWJSX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.07, HBA 6, HBD 1, PSA 91.86, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1
InChIKey: VCBWJDWXAWWSMM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.78, ALogP 4.49, HBA 5, HBD 1, PSA 71.08, QED 0.74
Compound (SMILES): COc1ccc(CNCC(O)COc2cccc3c2OC(C)(C)C3)cc1.Cl
InChIKey: DKQDEHYGJOJOPN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.45, ALogP 2.94, HBA 5, HBD 2, PSA 59.95, QED 0.76
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1cccc(C)c1)C2
InChIKey: BIGNVHWTMKJIKT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.33, ALogP 3.17, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: AJNXREZTYLMNJQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.38, ALogP 3.55, HBA 4, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CCOc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)ccc1OCC(=O)N1CCOCC1
InChIKey: VCBOOXDCPODSFF-SOFGYWHQSA-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 452.58, ALogP 4.72, HBA 6, HBD 0, PSA 60.89, QED 0.52
Compound (SMILES): COc1ccc(OC)c(CN2CCC(C(=O)N(C)CCc3ccc(OC)c(OC)c3)CC2)c1.O=C(O)C(=O)O
InChIKey: SJMCPQUKEYYDLF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.58, ALogP 3.63, HBA 6, HBD 0, PSA 60.47, QED 0.54
Compound (SMILES): O=C1NC(=S)S/C1=C\c1nc2ccccc2[nH]1
InChIKey: ZOFYTPANVOIEDF-YVMONPNESA-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 261.33, ALogP 2.05, HBA 4, HBD 2, PSA 57.78, QED 0.61
Compound (SMILES): COc1ccc(Nc2oc(-c3ccc(OC)cc3)nc2C#N)cc1
InChIKey: QZTRFKCNOMGWIX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.34, ALogP 3.97, HBA 6, HBD 1, PSA 80.31, QED 0.77
Compound (SMILES): COc1cc(CC(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC
InChIKey: HDEQEOJNEUMTED-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.43, ALogP 1.6, HBA 8, HBD 2, PSA 126.18, QED 0.6
Compound (SMILES): COCCN=C(S)N1CCc2cc(OC)c(OC)cc2C1COc1cc(C)cc(C)c1
InChIKey: ZEMQTQURVVUXAR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.6, ALogP 4.23, HBA 5, HBD 1, PSA 52.52, QED 0.29
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1c(-c2ccccc2)noc1C
InChIKey: GVRGOONJGSYBJM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.4, ALogP 4.48, HBA 5, HBD 1, PSA 85.19, QED 0.41
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\C=C\c1ccccc1
InChIKey: NBPIVZCAUUWNER-AGJFMPELSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.35, ALogP 4.05, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccs1
InChIKey: WMYXHCXXOQSYGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.48, ALogP 2.74, HBA 8, HBD 2, PSA 102.05, QED 0.6
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCN(CC)CC)C(S)=NCc3ccco3)cc2c1
InChIKey: TUSBJJJBEKYPNU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.61, ALogP 4.73, HBA 5, HBD 2, PSA 65.1, QED 0.27
Compound (SMILES): CC(=O)Nc1sc(/C(C#N)=C\c2cccc(Cl)c2)nc1-c1ccc(C)cc1
InChIKey: WUOTXVCAEYQIGW-YVLHZVERSA-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 393.9, ALogP 5.79, HBA 4, HBD 1, PSA 65.78, QED 0.57
Compound (SMILES): O=C1c2cccc(OCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)c2CCN1Cc1ccccc1
InChIKey: XRTUFOSKWSYDIT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 539.63, ALogP 5.84, HBA 5, HBD 0, PSA 62.21, QED 0.3
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)C1COc2ccccc2O1
InChIKey: PUBRQNLMIFLJBW-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 331.28, ALogP 2.34, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2nc1O
InChIKey: DRRVAPPLSGUWQJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.59, ALogP 5.07, HBA 8, HBD 1, PSA 93.1, QED 0.3
Compound (SMILES): CCn1nccc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: NYHVPBDVLVTAGW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.15, ALogP 3.46, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Nc1cc(-c2cccc(Br)c2)nn1Cc1ccccc1
InChIKey: MZLZAPCURITIDY-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 328.21, ALogP 3.94, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(-c3ccco3)nn2c1O
InChIKey: JYXFYMLWXHYQKC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 288.26, ALogP 1.11, HBA 8, HBD 1, PSA 102.75, QED 0.72
Compound (SMILES): CCOc1cc(NC(=O)c2ccc(OC)cc2)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: QCWKCHFWZWFXTJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.6, ALogP 4.43, HBA 6, HBD 3, PSA 90.41, QED 0.27
Compound (SMILES): COc1cc2ncc(C(=O)NCCc3ccccc3)c(O)c2cc1OC
InChIKey: LYZFGDFDUIGTCO-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 352.39, ALogP 2.93, HBA 5, HBD 2, PSA 80.68, QED 0.71
Compound (SMILES): OC1=C2C(=Nc3nc(SCc4ccccc4Cl)nc(O)c3C2c2ccncc2)CCC1
InChIKey: HCZGIEJMGVQKRJ-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 450.95, ALogP 5.74, HBA 7, HBD 2, PSA 91.49, QED 0.39
Compound (SMILES): COc1ccc(Oc2nc(SC)nc3ccsc23)cc1
InChIKey: VTNHOKYMZDRTPA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.4, ALogP 4.21, HBA 6, HBD 0, PSA 44.24, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1F
InChIKey: BWUMIENFMYXANZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.34, ALogP 3.31, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)cc1
InChIKey: HUURWOFXPVAULD-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 5.08, HBA 4, HBD 2, PSA 74.58, QED 0.62
Compound (SMILES): CCOc1ccc2nc(Nc3nc4ccc(NC(C)=O)cc4s3)sc2c1
InChIKey: SYIIIVWREFXBGP-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 384.49, ALogP 5.01, HBA 7, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): COC(=O)c1cc2occc2n1Cc1cccc(C)c1
InChIKey: GOYOQMUFKHRMDA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.3, ALogP 3.38, HBA 4, HBD 0, PSA 44.37, QED 0.68
Compound (SMILES): Cc1cnc(-c2nnc(N(C)C(=O)C3CCOC3)s2)cn1
InChIKey: YTDJZDFCWZEZJZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.36, ALogP 1.3, HBA 7, HBD 0, PSA 81.1, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(C)c(CC(=O)c3ccc(Br)cc3)c(C)c2C#N)c1C
InChIKey: SLQQEMUKTPBLMH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 522.47, ALogP 6.11, HBA 5, HBD 1, PSA 82.85, QED 0.3
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C(C(=O)c4ccccc4)C=CN2[C@@H]3C(=O)c2ccc(Cl)cc2)cc1
InChIKey: LDDJGQKLJHFNQV-CWTOASCOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 522.99, ALogP 5.03, HBA 5, HBD 0, PSA 74.76, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: CNWKXNSKCYUCHN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.53, ALogP 3.86, HBA 5, HBD 3, PSA 92.35, QED 0.32
Compound (SMILES): Cc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1
InChIKey: CRRDAXPCCFEKBN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.45, ALogP 6.05, HBA 3, HBD 1, PSA 42.24, QED 0.58
Compound (SMILES): N#Cc1cc(-c2ccccc2)cn(Cc2c(Cl)cccc2Cl)c1=O
InChIKey: BTWTVDCLIHVMOE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8230 nM (pChEMBL 5.085000038146973)
Descriptors: MW 355.22, ALogP 4.74, HBA 3, HBD 0, PSA 45.79, QED 0.68
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: VVDLSMYLMOEYEG-IZZDOVSWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.27, ALogP 4.99, HBA 3, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): CC(C)SC1=NC(/C=C/c2c(Cl)cccc2Cl)=CC(C)(C)N1
InChIKey: JXIOCQTVUSXBEH-CMDGGOBGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.33, ALogP 5.77, HBA 3, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: NCKTULMHFPQZGF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 418.52, ALogP 2.55, HBA 6, HBD 0, PSA 68.31, QED 0.74
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCOCC3)c3ccccc23)cc1
InChIKey: JMKCRYLIQIJGLY-DHZHZOJOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.51, ALogP 3.24, HBA 6, HBD 1, PSA 63.93, QED 0.45
Compound (SMILES): Cc1cc(C(=O)NNc2ccc(C)c(C)c2)no1
InChIKey: KZSDKSXIOMQLTI-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 245.28, ALogP 2.36, HBA 4, HBD 2, PSA 67.16, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc(C(=O)O)cc4)c3C)C2=O)cc1
InChIKey: IGBFDMWQCSCKOV-LPYMAVHISA-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 472.5, ALogP 3.63, HBA 5, HBD 3, PSA 120.74, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIKey: HZNFDKGSXFYOQI-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 455.48, ALogP 5.34, HBA 5, HBD 1, PSA 72.47, QED 0.28
Compound (SMILES): COc1ccccc1-n1c(=S)sc2c(=O)n(Cc3ccco3)c(SC)nc21
InChIKey: VTZVLNSPVWFCSL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.54, ALogP 4.35, HBA 9, HBD 0, PSA 62.19, QED 0.27
Compound (SMILES): Cc1nc(S)c(C#N)c2c1CCCC2
InChIKey: NBBIVWBHKOGCDQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 204.3, ALogP 2.43, HBA 3, HBD 1, PSA 36.68, QED 0.66
Compound (SMILES): O=C(CSc1nccn1-c1ncc(C(F)(F)F)cc1Cl)c1ccc(Br)cc1
InChIKey: VTXFWUKUUNQBRX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.71, ALogP 5.68, HBA 5, HBD 0, PSA 47.78, QED 0.35
Compound (SMILES): CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2c1.Cl
InChIKey: IEZWOCMXODGOBQ-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 471.63, ALogP 5.69, HBA 5, HBD 0, PSA 53.51, QED 0.29
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(=O)n(C)c(=O)[nH]c21
InChIKey: HZRVVJDJSSQEPB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.32, ALogP 1.5, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC3CCCc4ccccc43)ccc21
InChIKey: BJRDSGROVGTIMG-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 370.47, ALogP 2.95, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCSc1nc2ccccc2o1
InChIKey: MTLIIFUNGVOWSM-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 436.29, ALogP 2.51, HBA 8, HBD 1, PSA 98.71, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HTDXRQRXFZCXBL-RMKNXTFCSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.28, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCCCn1ccnc1
InChIKey: RZQXXXPUPIMROL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.9, ALogP 5.14, HBA 7, HBD 1, PSA 88.9, QED 0.37
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1
InChIKey: NMONIVDHRRRWGP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.43, ALogP 5.03, HBA 4, HBD 1, PSA 59.31, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1ccco1
InChIKey: OJBADCZAALMEEN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.36, ALogP 3.82, HBA 5, HBD 2, PSA 89.8, QED 0.73
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1ccccn1
InChIKey: VJTIDELFKCJLRG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.94, ALogP 3.18, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)NCCc3ccccc3)ccc2F)cc1Cl
InChIKey: GUZDYWIXZRKLDZ-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 446.93, ALogP 4.56, HBA 3, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCCc3ccccc32)cc1
InChIKey: ADQXDHGIQDUODD-JLHYYAGUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.37, ALogP 3.69, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=c1c(-c2nnc(SCc3ccc(Cl)cc3)o2)cccn1Cc1ccccc1
InChIKey: ZTSBHBIEADMSQQ-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 409.9, ALogP 4.89, HBA 6, HBD 0, PSA 60.92, QED 0.42
Compound (SMILES): COC(=O)c1cc([N+](=O)[O-])c(-n2ccnc2)c([N+](=O)[O-])c1
InChIKey: SDDIPIYYPSFJAV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6535 nM (pChEMBL 5.179999828338623)
Descriptors: MW 292.21, ALogP 1.48, HBA 8, HBD 0, PSA 130.4, QED 0.47
Compound (SMILES): CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: YRZLMZPVQMJPAK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Cell Viability - CRE-beta lactamase CHO cell - 40 hr assay. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.57, ALogP 2.62, HBA 11, HBD 1, PSA 88.53, QED 0.59
Compound (SMILES): Cc1noc2ncnc(Sc3ccc(Cl)cc3)c12
InChIKey: DXUNEPBOEAAJJD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 277.74, ALogP 3.73, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(Nc3ccc(CCO)cc3)ccc(O)c21
InChIKey: HEIUNTCQZMXSDO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.38, ALogP 3.45, HBA 5, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)C1
InChIKey: PCFFUKIUCCMPTF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.88, ALogP 2.82, HBA 6, HBD 2, PSA 100.73, QED 0.7
Compound (SMILES): O=C(Nc1nccs1)c1ccc2nccnc2c1
InChIKey: GKTOUDJRQSWCBO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.29, ALogP 2.34, HBA 5, HBD 1, PSA 67.77, QED 0.76
Compound (SMILES): O=C(c1cccc(COc2cccc3ccccc23)c1)N1CCCC1
InChIKey: BQALUBOIUUIRLS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 331.42, ALogP 4.65, HBA 2, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: OXPUWPKKVUOOJN-NYYWCZLTSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.4, ALogP 2.92, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): c1csc(-c2csc(-c3cccs3)n2)c1
InChIKey: QZVGIRSOKOZOLV-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.38, ALogP 4.6, HBA 4, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
InChIKey: AGAOMWQWVIJILM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.39, ALogP 1.15, HBA 4, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: PCKPBDOSSWCUBA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.53, ALogP 4.17, HBA 8, HBD 2, PSA 123.46, QED 0.23
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1
InChIKey: SSSGETUBQMNOFY-JGKWMGOWSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 496.95, ALogP 2.88, HBA 6, HBD 2, PSA 123.32, QED 0.57
Compound (SMILES): CCc1ccc(NC(=O)c2noc(C(C)C)c2[N+](=O)[O-])cc1
InChIKey: UMIXBIQQTYKPGZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.32, ALogP 3.52, HBA 5, HBD 1, PSA 98.27, QED 0.67
Compound (SMILES): CCCCCCCCCCOC(=O)Cn1c(COc2ccc(Cl)cc2)[n+](C)c2ccccc21.[Cl-]
InChIKey: MUJZCKSGBHBTSD-UHFFFAOYSA-M
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 472.05, ALogP 6.38, HBA 4, HBD 0, PSA 44.34, QED 0.16
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)cnn2c1C
InChIKey: BCBQJDFEQBUSHI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.81, ALogP 3.77, HBA 5, HBD 0, PSA 56.49, QED 0.68
Compound (SMILES): CN(C)c1ccc(N2C(=O)CSC2=S)cc1
InChIKey: OAWQCQRGAPYJDD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 252.36, ALogP 2.12, HBA 4, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1cc(OC)c(NC(S)=Nc2cc(Cl)cc(Cl)c2)cc1Cl
InChIKey: DSKKVAAOEAPFKD-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 391.71, ALogP 5.69, HBA 3, HBD 2, PSA 42.85, QED 0.4
Compound (SMILES): Cc1nn(C)c(C)c1/C=C/C(=O)c1ccccc1
InChIKey: UUAUUGKHQXBEFP-MDZDMXLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.31, ALogP 2.93, HBA 3, HBD 0, PSA 34.89, QED 0.61
Compound (SMILES): O=C(CSc1ncccn1)NCc1ccccc1Cl
InChIKey: NIFHXNDZTAHTEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.78, ALogP 2.54, HBA 4, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(-c3nnc(-c4cc(OC)ccc4OC)o3)cc2)cc1
InChIKey: RAHPVBUEPPVRKE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.42, ALogP 5.1, HBA 6, HBD 0, PSA 66.61, QED 0.46
Compound (SMILES): CCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: PVTLNMJKLCIZBJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.44, ALogP 3.1, HBA 5, HBD 2, PSA 66.37, QED 0.57
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCc5sccc54)C3=O)c2C)cc1
InChIKey: BOOAAVBIPNGXKJ-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 463.56, ALogP 4.13, HBA 6, HBD 1, PSA 80.64, QED 0.46
Compound (SMILES): Cc1ccc2c(N)c(C)ccc2c1
InChIKey: QZTOWNGXBZSHHV-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 171.24, ALogP 3.04, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)ONc2ccc(N=NC(=O)c3ccccc3O)cc2)cc1
InChIKey: DODHZFAYTKKOSI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.38, ALogP 4.81, HBA 6, HBD 2, PSA 100.35, QED 0.49
Compound (SMILES): COc1ccccc1N1CC(=O)C(c2nc3ccccc3s2)=C1N
InChIKey: ANJZBDNILKRHEF-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 337.4, ALogP 3.02, HBA 6, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): CCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C
InChIKey: PVOVIWVQLRMNBU-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 335.49, ALogP 4.34, HBA 4, HBD 0, PSA 47.03, QED 0.76
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: ZBCOZCVPNSNSKF-CMDGGOBGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.28, ALogP 3.5, HBA 4, HBD 0, PSA 69.44, QED 0.36
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1C
InChIKey: YUHCWAZJAFSABU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 373.37, ALogP 2.85, HBA 6, HBD 2, PSA 131.4, QED 0.35
Compound (SMILES): COc1ccccc1CNC(=O)c1ccccc1N
InChIKey: BNNORHPAWLVESS-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 256.31, ALogP 2.21, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): COCCCn1c(Cc2csc(Nc3cccc(Cl)c3)n2)nnc1SCC(=O)OC1CCCCC1
InChIKey: QMLBYQMHNYDPLK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 536.12, ALogP 5.73, HBA 10, HBD 1, PSA 91.16, QED 0.18
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(-c3ccncc3)o2)c1
InChIKey: FZNDNETZKHRPRS-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2355 nM (pChEMBL 5.630000114440918)
Descriptors: MW 280.29, ALogP 2.69, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): COC(=O)c1c(C(=O)OC)c2ccncn2c1Cl
InChIKey: FLMTXPBFLNDTPJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.66, ALogP 1.56, HBA 6, HBD 0, PSA 69.9, QED 0.77
Compound (SMILES): COc1ccc(N=Nc2cnc(C)nc2-c2ccccc2)cc1
InChIKey: YOLUOOUPJSQVGB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 4.88, HBA 5, HBD 0, PSA 59.73, QED 0.65
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCCN(c3nccc(C)n3)C2)c1
InChIKey: ZNOGPPWTQPHRRE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.43, ALogP 3.26, HBA 4, HBD 1, PSA 58.12, QED 0.94