lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2[nH]c(=O)c(C(=O)/C=C/c3ccccc3Cl)c(-c3ccccc3)c2c1
InChIKey: VXRVGZFZSCZDNC-WYMLVPIESA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1373, 1292, 1290, 1302, 1371, 1283, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 399.88, ALogP 6.05, HBA 2, HBD 1, PSA 49.93, QED 0.34
Compound (SMILES): COc1ccc(CN(C)C(=O)COC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIKey: GDCDJASFPUMPTL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.39, ALogP 2.25, HBA 7, HBD 0, PSA 83.53, QED 0.67
Compound (SMILES): COc1ccc(OC)c(Nc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)c1
InChIKey: OZCDRGAPQAFKIS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.54, ALogP 3.45, HBA 7, HBD 2, PSA 84.95, QED 0.48
Compound (SMILES): Cc1cccc(Nc2nnc(SC3CCOC3=O)s2)c1C
InChIKey: YQRKJAZNVZEZDA-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 321.43, ALogP 3.31, HBA 7, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCCc2ccccc21
InChIKey: FZCSSYAJXCVBDD-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 359.39, ALogP 3.12, HBA 5, HBD 0, PSA 68.34, QED 0.52
Compound (SMILES): CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccncc2)c1
InChIKey: BXSCJJLPKQAJJD-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 437.5, ALogP 2.39, HBA 7, HBD 1, PSA 92.2, QED 0.63
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(Br)cc1)c1ccccc1Cl
InChIKey: GURLMPQXTYDJPU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.7, ALogP 3.31, HBA 3, HBD 1, PSA 63.24, QED 0.83
Compound (SMILES): CCOC(=O)C1(C)NC(c2ccccc2F)C2C(=O)N(CC)C(=O)C21
InChIKey: GBRAYANSGPYTCE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.37, ALogP 1.41, HBA 5, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): COc1cccc(C(C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)c1
InChIKey: LCNBVVWFXACVDU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 498.62, ALogP 4.39, HBA 6, HBD 2, PSA 113.77, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1
InChIKey: GQRVETPNONZWQN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 432.54, ALogP 2.46, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): CSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCC2CCCC2)cc1
InChIKey: AKUUDINQUINVAS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.61, ALogP 6.33, HBA 2, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=O)N2CC3CCCN3c3ccccc32)cc1
InChIKey: FGLKEGOVTCQCAN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.42, ALogP 4.11, HBA 3, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CC1CCN(CCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)CC1
InChIKey: CNKUXSXKBIFRCY-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.56, ALogP 3.02, HBA 6, HBD 1, PSA 53.5, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: BKWLHWOGAUNEIW-QGOAFFKASA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8683 nM (pChEMBL 5.059999942779541)
Descriptors: MW 480.57, ALogP 4.97, HBA 5, HBD 1, PSA 76.46, QED 0.36
Compound (SMILES): CN(C(=O)c1cccs1)c1ccccc1C(=O)O
InChIKey: SAPHZHILWQDBSB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.3, ALogP 2.72, HBA 3, HBD 1, PSA 57.61, QED 0.92
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)CC1
InChIKey: LGDZJTDQIKDRRT-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 471.56, ALogP 3.5, HBA 7, HBD 0, PSA 78.87, QED 0.58
Compound (SMILES): O=C(O)CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O
InChIKey: NTSZTBZYYBENLV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 485.51, ALogP 4.46, HBA 7, HBD 2, PSA 101.29, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cnccn2)cc1
InChIKey: KWKVFWKBZXFKCV-QPJJXVBHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.4, ALogP 0.83, HBA 6, HBD 3, PSA 105.24, QED 0.42
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3ccccc3C(F)(F)F)n2)cn1
InChIKey: YRKDJHPEYFIFCN-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.33, ALogP 3.87, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): CN=C(S)NNC(=O)c1ccccc1Br
InChIKey: CIDIHZMCTVYKSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.17, ALogP 1.6, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
InChIKey: BASUDFHBDFRKSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 259.3, ALogP 2.4, HBA 4, HBD 1, PSA 53.68, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccncc1
InChIKey: XNTAWHIEPRXIAW-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 305.72, ALogP 2.22, HBA 5, HBD 1, PSA 86.8, QED 0.4
Compound (SMILES): COc1ccccc1CNC(=O)COc1ccc(Br)c(C)c1
InChIKey: BSIRGAYHQVHJKJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.24, ALogP 3.46, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CN(C)C=O.Cc1ccc2[nH]c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc2c1
InChIKey: REZOVNQUDKRIFP-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.51
Compound (SMILES): CN(C)C(=O)Oc1ccc(Br)c2ccccc12
InChIKey: LYUOLDGFDPVZLE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.15, ALogP 3.66, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C=CCN1C(=O)/C(=C\NN2CCOCC2)C(=O)NC1=S
InChIKey: AGNHSVIMDAJRQO-HJWRWDBZSA-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 296.35, ALogP -0.86, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): CC(c1ccco1)N(C(=O)COc1ccc(Cl)cc1Cl)c1ccccn1
InChIKey: JIWVIXUABSSILF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.25, ALogP 5.15, HBA 4, HBD 0, PSA 55.57, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCCN3CCc4ccccc4C3)cnn2-c2ccccc2)CC1
InChIKey: XKTWSUHRSKEVKI-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 543.71, ALogP 5.17, HBA 6, HBD 1, PSA 79.7, QED 0.42
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CN2C(=O)CCSc3ccccc32)c1
InChIKey: OFWJWOHQIQTNRA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.45, ALogP 3.11, HBA 4, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): COC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2
InChIKey: HYUUOECEUSDWTC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.36, ALogP 2.76, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CCN1CN=C(S)N(c2ccccc2OC)C1
InChIKey: XNJKQPNUHSUWJJ-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 251.35, ALogP 2.04, HBA 4, HBD 1, PSA 28.07, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCN(CC(=O)Nc2ncc(C)s2)CC1
InChIKey: DDZJMRALMOTMLF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.48, ALogP 2.61, HBA 6, HBD 1, PSA 57.7, QED 0.86
Compound (SMILES): CC(Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1nccs1
InChIKey: XNPZZPBLAHLPTI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 420.5, ALogP 2.46, HBA 8, HBD 2, PSA 101.8, QED 0.57
Compound (SMILES): c1cc2c(cc1C1=NN=C(NC3CC3)SC1)OCCO2
InChIKey: PDXRTRJOMOJYDE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.36, ALogP 2.02, HBA 6, HBD 1, PSA 55.21, QED 0.9
Compound (SMILES): CCCCn1nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1OCC
InChIKey: UTJVIOPWRGFUOA-HNNXBMFYSA-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 345.44, ALogP 3.14, HBA 5, HBD 1, PSA 65.38, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3ccc4nn(-c5ccccc5)nc4c3)n2)o1
InChIKey: SGZLSBWGNCQYJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.4, ALogP 2.61, HBA 9, HBD 1, PSA 116.55, QED 0.48
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)CC1
InChIKey: MYZFNWIQXBRFCG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.56, ALogP 2.45, HBA 7, HBD 0, PSA 63.49, QED 0.68
Compound (SMILES): C=CCNC(=O)c1cc(C(=O)C(C)c2ncc(C(F)(F)F)cc2Cl)c[nH]1
InChIKey: VPJCNCRZSGJXSO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.77, ALogP 3.98, HBA 3, HBD 2, PSA 74.85, QED 0.58
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIKey: SBGVIGOCZONVOH-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 443.53, ALogP 2.19, HBA 6, HBD 0, PSA 92.83, QED 0.6
Compound (SMILES): CC1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O
InChIKey: MRSOOIDRFCRZFM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.47, ALogP 1.66, HBA 7, HBD 2, PSA 109.44, QED 0.66
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1cc2cccc(C)c2nc1O)CC1CCCO1
InChIKey: BWFMJJZTNSLSBR-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 484.6, ALogP 3.93, HBA 8, HBD 1, PSA 105.51, QED 0.44
Compound (SMILES): Cc1cc(C)c(NC(=O)COC(=O)Cc2ccsc2)c(C)c1
InChIKey: BEBQQBLFAGSKOM-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.41, ALogP 3.4, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccccc1-c1ccccc1
InChIKey: KKMRSRQJJJEGNL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.37, ALogP 2.62, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)Nc3cc(C)on3)n2C)c1
InChIKey: KOGOCMJYQFVZAJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 373.44, ALogP 2.73, HBA 8, HBD 1, PSA 95.07, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1OC
InChIKey: WEYRMGPIWPNMSQ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): CCn1nnnc1SCC(=O)Nc1nc(C)c(C)s1
InChIKey: KYTXDRYTUYOZKT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.4, ALogP 1.5, HBA 8, HBD 1, PSA 85.59, QED 0.84
Compound (SMILES): COc1ccc(-c2noc(C3CCCN(C(=O)CCc4ccccc4)C3)n2)cc1
InChIKey: UMWGVLOTCIHTLO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.47, ALogP 4.08, HBA 5, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1CCCC1Cc1ccco1
InChIKey: YFLRKXISNOEIDD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.8, ALogP 4.47, HBA 2, HBD 2, PSA 54.27, QED 0.87
Compound (SMILES): Cc1cc(C)n2c(SCc3nnc(-c4cccs4)o3)nnc2n1
InChIKey: NXFZTPXOJAYGEZ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.43, ALogP 3.14, HBA 9, HBD 0, PSA 82, QED 0.53
Compound (SMILES): NC(=O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)c1
InChIKey: BAWFJGJZGIEFAR-DQQFMEOOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 663.43, ALogP -3.65, HBA 18, HBD 7, PSA 321.09, QED 0.08
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OC(C)C)cc2)n1
InChIKey: DINYEWWUIROEMY-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 258.32, ALogP 3.05, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): CCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc2-c2cccnc2)cc1
InChIKey: SGBQLXNXNADYMJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.55, ALogP 5.44, HBA 8, HBD 0, PSA 83.04, QED 0.23
Compound (SMILES): CCCCCC(=O)NNC1CC(=O)N(c2cccc(OCC)c2)C1=O
InChIKey: MPNYORBZWMOPLD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.42, ALogP 1.92, HBA 5, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccccn1
InChIKey: FVVORNCXHXLNPM-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 353.45, ALogP 3.4, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): Fc1ccc(N2CCN(/C=C/c3nnnn3-c3ccccc3)CC2)cc1
InChIKey: DFWKLZIHKXTKHP-ZHACJKMWSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.4, ALogP 2.59, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)C(C)(C)C)c2ccccc21
InChIKey: INZTWJSSAGTCRH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.33, ALogP 2.07, HBA 4, HBD 1, PSA 50.78, QED 0.86
Compound (SMILES): Cl.c1cc(Nc2ncnc3sc4c(c23)CCC4)ccn1
InChIKey: HNSZGXWHELRPFF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.35, ALogP 3.32, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)N(C)c1ccccc1)n(C)c(=O)n2C
InChIKey: GWEISKMVMZEFNH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.42, ALogP 2.01, HBA 5, HBD 0, PSA 64.31, QED 0.73
Compound (SMILES): Cl.Clc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1
InChIKey: UQBAVTULSZGPDA-MERQFXBCSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 295.8, ALogP 3.44, HBA 5, HBD 1, PSA 50.95, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIKey: KGMRZKJOVPYEFY-ZRDIBKRKSA-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 = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.34, ALogP 5.06, HBA 4, HBD 0, PSA 73.35, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: CXBORCHEYGCLLH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.22, ALogP 1.09, HBA 8, HBD 0, PSA 88.12, QED 0.48
Compound (SMILES): Cc1cc(C)c(OCC(=O)OCCNC(=O)c2cccnc2)c(C)c1.Cl
InChIKey: RNTYTMXVYHSLKU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.4, ALogP 2.36, HBA 5, HBD 1, PSA 77.52, QED 0.62
Compound (SMILES): CC(C(=O)Nc1ccccc1)N(C)CCOc1ccc(Br)cc1
InChIKey: BAFGJGITHRQTCJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.28, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CCN(c1cccc(C)c1)c1nc2ccsc2c(=O)s1
InChIKey: GQVSKLNXXRGKBS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.42, ALogP 4.18, HBA 5, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C(CNC(c1ccccc1)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: JMEYDOCCTUJFHO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.85, ALogP 4.57, HBA 4, HBD 2, PSA 84.27, QED 0.45
Compound (SMILES): CCCCn1c(N)c(C(=O)OCCOC)c2nc3ccccc3nc21
InChIKey: SQWHLLBDJFRSGC-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 342.4, ALogP 2.77, HBA 7, HBD 1, PSA 92.26, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1O
InChIKey: JRZRLSLRTQZEIX-VZUCSPMQSA-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 460.51, ALogP 2.38, HBA 7, HBD 2, PSA 122.24, QED 0.46
Compound (SMILES): O=C(/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1
InChIKey: OCFAIVYRUUUZMC-DHDCSXOGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.85, ALogP 3.64, HBA 5, HBD 2, PSA 95.58, QED 0.7
Compound (SMILES): NCCSc1nc2ccccc2s1
InChIKey: HAEMSEOXEUXNRR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 210.33, ALogP 2.35, HBA 4, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CC1CCCCC1NC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: VDYVABAKTVYRMT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.43, ALogP 2.73, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: BUBJCZANUHVOHM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.46, ALogP 3.47, HBA 5, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): CC1(C)CC2CC(C)(CN2CC(O)COc2ccccc2)C1.O=C(O)C(=O)O
InChIKey: SHAKNVVRXHLEEF-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.45, ALogP 3.33, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Cc1ccc(-c2nc3nc(C)cc(C)n3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: NQHMZEDXMPWAHY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.46, ALogP 4.84, HBA 6, HBD 1, PSA 60.68, QED 0.55
Compound (SMILES): C=C(C)C(=O)OC1(C(F)(F)F)Oc2cc(C)ccc2NC1=O
InChIKey: PSEOZXIJUNTMJP-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 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 315.25, ALogP 2.7, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): CC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)/C1=C\c1ccc(C)o1
InChIKey: GURLDHGYGMJDIV-AUWJEWJLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.39, ALogP 1.37, HBA 6, HBD 0, PSA 108.45, QED 0.58
Compound (SMILES): COc1cccc(/C=C(/C#N)c2ccc(F)cc2)c1OCc1cccc(C(=O)O)c1
InChIKey: RHMXOWMKKJFRQQ-MOSHPQCFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.41, ALogP 5.18, HBA 4, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1
InChIKey: JBPNETUJKFMEDT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.4, ALogP 1.35, HBA 6, HBD 1, PSA 92.26, QED 0.92
Compound (SMILES): COCc1cc(C)nc2sc3c(c12)NC(c1ccc(O)cc1)N(c1ccc(C)cc1)C3=O
InChIKey: FSIZXZIEEDJADH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.54, ALogP 5.54, HBA 6, HBD 2, PSA 74.69, QED 0.43
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: XTZZAVASPGBCTA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.53, ALogP 3.23, HBA 7, HBD 0, PSA 90.61, QED 0.45
Compound (SMILES): COc1cccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)c1
InChIKey: DRFOZZIQAXWTKL-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 355.46, ALogP 3.19, HBA 5, HBD 1, PSA 65.36, QED 0.86
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nccs1
InChIKey: GBIMWUQMRRZGKP-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 324.36, ALogP 3.76, HBA 4, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): c1ccn2c(SCc3ccc4c(c3)OCO4)nnc2c1
InChIKey: PBGISIMZKZSNKZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.33, ALogP 2.75, HBA 6, HBD 0, PSA 48.65, QED 0.69
Compound (SMILES): CCc1cc2c(NC(C(=O)O)C(C)C)ncnc2s1
InChIKey: ZAROJAQKUIDXDM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.37, ALogP 2.77, HBA 5, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): Cc1cc(C)c2c(=O)[nH]n(C3CCOC(C)(C)C3)c2n1
InChIKey: KEDARAGILSGQPM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.35, ALogP 2.47, HBA 4, HBD 1, PSA 59.91, QED 0.87
Compound (SMILES): CCc1nn(CCCC(=O)NCc2ccccc2C)c(=O)c2cc3occc3n12
InChIKey: JHNVBCMXOFMKHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.46, ALogP 3.21, HBA 6, HBD 1, PSA 81.54, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(C)c(C)c3)o2)CC1
InChIKey: FXZCRLBWZDAAFP-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 404.49, ALogP 2.75, HBA 7, HBD 0, PSA 88.77, QED 0.71
Compound (SMILES): O=Cc1ccccc1Oc1ccccc1
InChIKey: IMPIIVKYTNMBCD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 198.22, ALogP 3.29, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): OC(CNC1CCCCC1)CN1CCN(CC(O)CNC2CCCCC2)CC1
InChIKey: PLNXOLIDWMZROI-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 396.62, ALogP 1.17, HBA 6, HBD 4, PSA 71, QED 0.44
Compound (SMILES): O=C(Oc1cccc(-n2cnnn2)c1)c1ccccc1
InChIKey: VCPOJKPQJKSTLQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.26, ALogP 1.88, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): CN(C)CCCN(C(=O)c1ccco1)c1nc2ccc(Cl)cc2s1.Cl
InChIKey: YLIDUGRFGNYFSS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.87, ALogP 4.14, HBA 5, HBD 0, PSA 49.58, QED 0.66
Compound (SMILES): CC(C)NC(=O)c1ccccc1NC(=O)CCS(=O)(=O)Cc1ccccc1
InChIKey: WKQUBFRLIHJPFY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.49, ALogP 2.77, HBA 4, HBD 2, PSA 92.34, QED 0.73