lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1
InChIKey: JSEHQJJIJOMWNN-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 332.84, ALogP 4.16, HBA 6, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): CCSc1nc(C2CC2)cc(-c2ccco2)c1C#N
InChIKey: XOPSNCJTERRGQF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.36, ALogP 4.2, HBA 4, HBD 0, PSA 49.82, QED 0.78
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: JQLBCXQLHUZBHY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.29, ALogP 4.51, HBA 4, HBD 0, PSA 64.35, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)cc1OC
InChIKey: CLZHLELOJJSNKP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.58, ALogP 4.2, HBA 7, HBD 1, PSA 93.65, QED 0.56
Compound (SMILES): CCOc1ccc(Nc2oc(-c3cccc(Cl)c3)nc2C#N)cc1
InChIKey: DCDPLUUUGJASDJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.78, ALogP 5.01, HBA 5, HBD 1, PSA 71.08, QED 0.71
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C)c2n1
InChIKey: ACPAMUUXGJTFDV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.76, ALogP 2.48, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC
InChIKey: QMCHPVPVCWITJR-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 521.61, ALogP 4.16, HBA 8, HBD 0, PSA 99.21, QED 0.33
Compound (SMILES): COc1ccccc1N=Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: ISTFTATZQQNYEU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.41, ALogP 6.17, HBA 4, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): CC(C)CCOc1ccc(C(=O)CCNC(C)C(=O)O)cc1
InChIKey: RALYRWANBIGJKG-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 307.39, ALogP 2.75, HBA 4, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): CCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIKey: XHCSDINFVFGFJY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.49, ALogP 2.38, HBA 6, HBD 0, PSA 68.09, QED 0.77
Compound (SMILES): O=C(CSC1=NCCS1)Nc1ccnc2ccccc12
InChIKey: TWOFHWRGBVXPPX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 303.41, ALogP 3.01, HBA 5, HBD 1, PSA 54.35, QED 0.95
Compound (SMILES): O=C(NC1CC1)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O
InChIKey: NQPMFVAONPKAOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 451.43, ALogP 3.65, HBA 5, HBD 3, PSA 108.39, QED 0.55
Compound (SMILES): Cc1ccccc1-n1nnnc1SCc1ncc(-c2ccccc2)o1
InChIKey: UYXWWZAGGVYOIS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 349.42, ALogP 3.92, HBA 7, HBD 0, PSA 69.63, QED 0.51
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1
InChIKey: FFYJZDYSOUIIGH-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 419.29, ALogP 4.14, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3)c2c1
InChIKey: RBJFGCYDLLDAEC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.37, ALogP 3.84, HBA 1, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): O=C(COc1ccc(Br)cc1Br)NC(=S)Nc1cccc(CO)c1
InChIKey: RCAXOGAKRIRKAQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.17, ALogP 3.6, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1
InChIKey: LNSQKTICTVMJHW-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 398.85, ALogP 5.22, HBA 4, HBD 2, PSA 80.57, QED 0.6
Compound (SMILES): CC1CC/C(=C\c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc2c(c1)OCO2
InChIKey: VKCHMLVEDVFTTP-YPOGWSRFSA-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 376.41, ALogP 4.61, HBA 5, HBD 0, PSA 53.99, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: KPVNCPNGBSWHME-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.42, ALogP 3.43, HBA 6, HBD 2, PSA 97.12, QED 0.65
Compound (SMILES): CN1CCN(c2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)CC1
InChIKey: DJNILIVSIUPKPD-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 1.27, HBA 6, HBD 1, PSA 78.43, QED 0.9
Compound (SMILES): Fc1cccc(COc2ccccc2CNc2ccccc2)c1
InChIKey: WXLHGVADSVDFPI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.37, ALogP 5.02, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): O=C1C(=Cc2ccc(Br)o2)C(=O)c2ccccc21
InChIKey: RSYMXQPQWJUWGI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.11, ALogP 3.5, HBA 3, HBD 0, PSA 47.28, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIKey: ZKUBPEFOSUUCFE-HNNXBMFYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.88, ALogP 4.35, HBA 5, HBD 2, PSA 100.92, QED 0.45
Compound (SMILES): Cn1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: WBHKPLKLHZOBRB-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 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 247.37, ALogP 3.07, HBA 4, HBD 1, PSA 30.71, QED 0.79
Compound (SMILES): Cc1cc(C)c(-c2csc(NC(=O)/C=C/c3cccs3)n2)c(C)c1
InChIKey: MONSOYVLBCRDFM-VOTSOKGWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.5, ALogP 5.45, HBA 4, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1cccc(F)c1
InChIKey: LTMGWXRHZPWXLV-YVLHZVERSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.41, ALogP 4.51, HBA 4, HBD 0, PSA 45.49, QED 0.59
Compound (SMILES): CCOC(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: REJNKQKHFWFZNK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.35, ALogP 2.89, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): CC(C)(C)C1=Nn2c(nnc2-c2[nH]nc3c2CCC3)SC1
InChIKey: GIZWZZKWNAZVAX-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 302.41, ALogP 2.51, HBA 6, HBD 1, PSA 71.75, QED 0.88
Compound (SMILES): CC(CC(=O)c1cccs1)CC(=O)c1cccs1
InChIKey: DXRYURZGJQIDLW-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 278.4, ALogP 4.29, HBA 4, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=c1c2c(n3nnnc3n1Cc1ccccc1)-c1ccccc1CC21CCCC1
InChIKey: STEPKYNRQJONAV-UHFFFAOYSA-N
Target: Bcl-2-like protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD36
Assay: PUBCHEM_BIOASSAY: Isothermal titration calorimetry (ITC) with Bcl-B and compounds active in primary screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1693]
Measurement: IC50  200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 383.46, ALogP 3.37, HBA 6, HBD 0, PSA 65.08, QED 0.53
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccccc3Cl)c(C)o2)c1
InChIKey: YXNVMQSZIZAJIX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.93, ALogP 3.88, HBA 5, HBD 1, PSA 87.42, QED 0.55
Compound (SMILES): COc1ccccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: JQUWCJPNSYGTEW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 386.86, ALogP 4.74, HBA 4, HBD 2, PSA 63.5, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2c3ccccc3n(CC)c2nc1N
InChIKey: RUWRGCBGNNYLCB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.33, ALogP 2.97, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): CCCc1cc(C(N)=O)c(NC(=O)C2CCCO2)s1
InChIKey: GLEKPBDUBXWOAQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.37, ALogP 1.92, HBA 4, HBD 2, PSA 81.42, QED 0.87
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4Cl)o3)cc2)C1
InChIKey: NHYJSKJPUUTARH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 460.94, ALogP 4.06, HBA 6, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): CCSc1nnc(NC(=O)c2ccccn2)s1
InChIKey: UMDFROBIOXQDLW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.35, ALogP 2.3, HBA 6, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): COCCNc1nc(-c2cccc(OC)c2)nc2ccccc12
InChIKey: NGFFKBXZSXYGSI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.37, ALogP 3.36, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1
InChIKey: HCLVAXCQYIDKIM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.37, ALogP 3.31, HBA 5, HBD 2, PSA 85.25, QED 0.72
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(C2CCCCC2)s1
InChIKey: OTZRLMAFJDZVRE-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 401.92, ALogP 4.99, HBA 6, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): COc1cc(C(=O)NC(=S)NCc2ccco2)cc(OC)c1OC
InChIKey: GVEHFRJJZJPJEI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.4, ALogP 2.11, HBA 6, HBD 2, PSA 81.96, QED 0.77
Compound (SMILES): O=C1NC(=O)C2=Cc3ccc(O)cc3OC2(O)N1
InChIKey: MBCMAJKYSIFXFC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.19, ALogP -0.35, HBA 5, HBD 4, PSA 107.89, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: FYEKSLAAEXYIMA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.95, ALogP 1.86, HBA 9, HBD 0, PSA 81.19, QED 0.46
Compound (SMILES): Oc1c2c(nc3cc(-c4ccc(Cl)cc4)nn13)CCS2
InChIKey: BSSAPLNJVHGELR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.77, ALogP 3.4, HBA 5, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)c1
InChIKey: CLBOIRXVQIRJCD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.45, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)c4ccncc4)C3)C2)cc1
InChIKey: KMQNOWGKKYOLNF-QFIPXVFZSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 360.46, ALogP 3.08, HBA 4, HBD 0, PSA 60.23, QED 0.84
Compound (SMILES): Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1Cc1ccco1
InChIKey: RNDRUEOHPFSIRN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.39, ALogP 3.98, HBA 6, HBD 1, PSA 72.95, QED 0.64
Compound (SMILES): CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@H](c4c(F)cccc4F)[C@H]3C1CC2
InChIKey: JBPGDEKLKIFDTA-AJVZMOHSSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.4, ALogP 2.85, HBA 5, HBD 1, PSA 100.63, QED 0.81
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C(C)C)cc2)sc2nc[nH]c(=O)c12
InChIKey: CNWKIJFMADPJNC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.41, ALogP 3.67, HBA 4, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CCCCOC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: QISZUXNANQFOSU-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 276.38, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ncc(Br)cc1Br)c1ccccc1
InChIKey: FKQZCORYQDAYHQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.11, ALogP 3.73, HBA 3, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): Cc1cc(-c2cccs2)c(C#N)c(S)n1
InChIKey: AJMSNHGKNZFNOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 232.33, ALogP 3.28, HBA 4, HBD 1, PSA 36.68, QED 0.77
Compound (SMILES): O=C(Nc1nc(=O)c2ccccc2s1)c1ccc(F)cc1
InChIKey: LLXRHWMYQMGCDT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.31, ALogP 3.05, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): O=C(CSC1=NCCS1)N1CCc2ccccc21
InChIKey: CWTPMMZLGFDHRT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.4, ALogP 2.41, HBA 4, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: WDRUEBKEVAZKMC-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 466.56, ALogP 4.4, HBA 5, HBD 2, PSA 77.93, QED 0.51
Compound (SMILES): COc1ccc(C(=O)c2oc3ccc(OC)cc3c2N)cc1
InChIKey: SUVDQCRXQVEAAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.31, ALogP 3.26, HBA 5, HBD 1, PSA 74.69, QED 0.75
Compound (SMILES): Cc1cc(C(=N)NOC(=O)c2ccc(Cl)cc2)no1
InChIKey: BHAOJCSJKASAMB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.68, ALogP 2.32, HBA 5, HBD 2, PSA 88.21, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)CSc2ncnc3c2cnn3Cc2ccccc2)c1
InChIKey: ILTQZISPMLBPQU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.48, ALogP 3.61, HBA 7, HBD 1, PSA 81.93, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c3ccccc3n2)cc1C
InChIKey: SNYVAIVACJFSEV-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 15923.2 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.42, ALogP 4.94, HBA 4, HBD 1, PSA 65.79, QED 0.58
Compound (SMILES): Cc1cc(-c2ccc(Br)s2)nc(-n2cccc2)n1
InChIKey: DMIQCCQPGJOZFK-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 320.22, ALogP 4.07, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CN(C1CCCC1)C1CCN(C(=O)CNC(=O)/C=C/c2ccccc2)CC1
InChIKey: BLYRUDXXTLJBPA-VAWYXSNFSA-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 369.51, ALogP 2.68, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2
InChIKey: RMVZECFNOTWEKD-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 424.49, ALogP 4.08, HBA 6, HBD 2, PSA 85.22, QED 0.72
Compound (SMILES): Brc1ccccc1OCCOCCOc1cccc2cccnc12
InChIKey: LPGRWVPBASBVQR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.26, ALogP 4.47, HBA 4, HBD 0, PSA 40.58, QED 0.53
Compound (SMILES): COC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
InChIKey: KFFRIQFCZUGKAV-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 359.41, ALogP 4.58, HBA 7, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIKey: SPYJSSLHOSNPTJ-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 426.52, ALogP 2.86, HBA 6, HBD 1, PSA 85.15, QED 0.59
Compound (SMILES): CCC(C)c1ccc(NC(S)=NCCn2cc(Br)cn2)cc1
InChIKey: LYJLSUIDABKXMN-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 381.34, ALogP 4.56, HBA 3, HBD 2, PSA 42.21, QED 0.44
Compound (SMILES): CC(C(=O)N(C)Cc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: ANTKIIZVEJYIIR-NTEUORMPSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  80220 nM (pChEMBL 4.0960001945495605)
Descriptors: MW 377.53, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): COc1cccc(N=Nc2c(N)nn3c(O)cc(-c4ccccc4)nc23)c1
InChIKey: QWZDAYOWZVUNRA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.38, ALogP 4.11, HBA 8, HBD 2, PSA 110.39, QED 0.53
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
InChIKey: PJNRSCIWBIDJJA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.47, ALogP 3.17, HBA 7, HBD 1, PSA 75.74, QED 0.55
Compound (SMILES): COCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3
InChIKey: VUKAFZKFNOJEEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.48, ALogP 3.43, HBA 7, HBD 1, PSA 64.86, QED 0.71
Compound (SMILES): O=C1N/C(=C/c2c[nH]c3ccccc23)C(=O)N1Cc1ccccc1F
InChIKey: LKEBYYIMIKDDMS-RQZCQDPDSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 335.34, ALogP 3.4, HBA 2, HBD 2, PSA 65.2, QED 0.57
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(O)cc2)nc2ccccn12
InChIKey: REKULTBPCDMZHR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.34, ALogP 2.68, HBA 6, HBD 2, PSA 75.86, QED 0.71
Compound (SMILES): O=C(O)c1cccc(CN2CCCCC2)c1
InChIKey: UIXWGRXBYZGOQK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 219.28, ALogP 2.37, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): Cc1nc2ccc(Br)cc2c(S)c1C/C=C/Cl
InChIKey: BHHIXHMAWNNRDI-QHHAFSJGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.66, ALogP 4.89, HBA 2, HBD 1, PSA 12.89, QED 0.77
Compound (SMILES): Clc1ccccc1OCc1nc(-c2ccc(Br)o2)no1
InChIKey: NCGVWNIUGAZFTH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.58, ALogP 4.32, HBA 5, HBD 0, PSA 61.29, QED 0.7
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: IJZURFAHRIKADK-KTKRTIGZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.4, ALogP 2.73, HBA 4, HBD 2, PSA 72.88, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc21
InChIKey: SJNIVFZEKRLLEP-AUWJEWJLSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  38400 nM (pChEMBL 4.415999889373779)
Descriptors: MW 283.24, ALogP 2.92, HBA 5, HBD 1, PSA 89.67, QED 0.52
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1CCN(Cc1cccnc1)C(S)=Nc1ccc(F)cc1
InChIKey: BIHVGGSXBOJXJF-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 93400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 436.53, ALogP 5.81, HBA 2, HBD 2, PSA 44.28, QED 0.23
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC2COc3ccccc3O2)n1
InChIKey: OZODCRVNXSUEMZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.39, ALogP 3.5, HBA 5, HBD 0, PSA 55.14, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)c1
InChIKey: YYLIOHAPDLYUTH-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 479.63, ALogP 5.17, HBA 8, HBD 0, PSA 66.24, QED 0.22
Compound (SMILES): Cc1cccc(OCCn2c(S)nc3ccccc32)c1
InChIKey: SXLRVSIKAKXSGF-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 284.38, ALogP 3.71, HBA 4, HBD 1, PSA 27.05, QED 0.74
Compound (SMILES): CC1CN(C2CCN(C(=O)COc3ccccc3)CC2)CC(C)O1
InChIKey: HHRXSHAESBKNRB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.44, ALogP 2.17, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCOc1ccccc1OCc1nn2c(COc3ccccc3)nnc2s1
InChIKey: PSYSJSXLGUDYNJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.45, ALogP 3.74, HBA 8, HBD 0, PSA 70.77, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1
InChIKey: SRAOHJODOOJPGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.94, ALogP 5.83, HBA 8, HBD 2, PSA 89.28, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1ccccc1
InChIKey: DZEIDZNKZARNTJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.47, ALogP 2.26, HBA 7, HBD 1, PSA 98.93, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(c3nc(=S)n(-c4ccccc4)c(C)c3C(C)=O)CC2)cc1
InChIKey: GDPYWRWORXNXDP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.57, ALogP 4.45, HBA 7, HBD 0, PSA 50.6, QED 0.44
Compound (SMILES): CCc1ccc2ncc(C(=O)c3ccc(C)c(C)c3)c(N3CCC(C(N)=O)CC3)c2c1
InChIKey: GAGHZNMJCOIMLJ-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 415.54, ALogP 4.35, HBA 4, HBD 1, PSA 76.29, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)c2c(N)n(CCCN3CCOCC3)c3nc4ccccc4nc23)cc1
InChIKey: XZHKFDZGYOLWDS-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 474.57, ALogP 2.83, HBA 8, HBD 2, PSA 107.53, QED 0.4
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)cc1
InChIKey: FPQOVWZKNLXAOV-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.95, ALogP 4.65, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CCc1ccccc1N1CC(c2nc3ccccc3n2CCC2CCCCC2)CC1=O
InChIKey: XERCYGGFYVOBJV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.58, ALogP 6.09, HBA 3, HBD 0, PSA 38.13, QED 0.49
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccc([N+](=O)[O-])c1)CCC2)NC1CCS(=O)(=O)C1
InChIKey: ROXZCYKEDQRCCP-QGOAFFKASA-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 535.58, ALogP 3.48, HBA 8, HBD 1, PSA 145.57, QED 0.29
Compound (SMILES): O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NCC1CCCO1
InChIKey: MCSJCHPSKQQBNA-NTEUORMPSA-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 = 49736.1 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.41, ALogP 1.22, HBA 5, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CCOCC(=O)Nc1cccc(C(=O)OCC)c1
InChIKey: LDYWYHOJSNWRSE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.28, ALogP 1.84, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(c2cc(O)n3nc(C)c(-c4ccc(F)cc4)c3n2)CC1
InChIKey: BFZOZLAMQAIRGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.44, ALogP 3.89, HBA 6, HBD 1, PSA 79.96, QED 0.72
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCCC(C(=O)NCc5ccccc5C)C4)nnc(C)c3c2C)cc1
InChIKey: TWGUWPJEYSLJIN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.61, ALogP 4.58, HBA 6, HBD 1, PSA 75.94, QED 0.46