lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F
InChIKey: KOWJQOYLMHWFCV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.2, ALogP 3.56, HBA 4, HBD 2, PSA 66.91, QED 0.78
Compound (SMILES): COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc1
InChIKey: GLLWHEFHFZTHRP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.51, ALogP 3.96, HBA 7, HBD 1, PSA 62.89, QED 0.56
Compound (SMILES): CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1CCc1ccccc1
InChIKey: PSLNGUKMSSKKCB-FQEVSTJZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.45, ALogP 4.08, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCCSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O
InChIKey: FETFOPLEWSNXRR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.49, ALogP 4.67, HBA 5, HBD 0, PSA 34.89, QED 0.33
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cccs2)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: HVRXOWPHYTWYOQ-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 491.58, ALogP 3.61, HBA 10, HBD 0, PSA 102.45, QED 0.27
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2n1
InChIKey: YGTASVWZTABDAA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.49, ALogP 2.17, HBA 7, HBD 1, PSA 109.56, QED 0.7
Compound (SMILES): CC(C)CC1(C)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O
InChIKey: KZUHWYWEXVHQAF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.37, ALogP 2.32, HBA 6, HBD 1, PSA 111.01, QED 0.49
Compound (SMILES): CCN1CCN(CC(=O)Nc2ccc(C(C)=O)cc2)CC1.Cl
InChIKey: OBGFFVMVISVWMY-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 289.38, ALogP 1.47, HBA 4, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c([N+](=O)[O-])n1
InChIKey: JSDBUVCPNDKBBV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.5, ALogP 2.88, HBA 7, HBD 1, PSA 131.74, QED 0.51
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(OC)c2)c2nc(Nc3ccccc3)cc(=O)n12
InChIKey: QFSITNJUDOKMOL-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 405.41, ALogP 2.81, HBA 9, HBD 1, PSA 99.75, QED 0.49
Compound (SMILES): Cc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)s3)sc2c1
InChIKey: FCQUWWDXGSTWHJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.4, ALogP 3.69, HBA 6, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): c1ccc(CNn2c(N3CCOCC3)nc3ccccc32)cc1
InChIKey: UUUALSMASWNDAV-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 308.38, ALogP 2.62, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2ccc(Cl)cc2)no1
InChIKey: UVAIWSFSLQBPLL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.78, ALogP 3.93, HBA 4, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1cccc(C)c1
InChIKey: MQFJELARWFGEHX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.38, ALogP 2.25, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)o1
InChIKey: IACUPSOPQKNKNV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.39, ALogP 2.49, HBA 5, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N2CCN(Cc3nc4cc([N+](=O)[O-])ccc4n3C)CC2)c1
InChIKey: UEJZPBCOGKLKNK-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 465.55, ALogP 3.64, HBA 7, HBD 0, PSA 93.74, QED 0.39
Compound (SMILES): COC(=O)C1CCN(C(=O)CSc2nnc(-c3ccncc3)o2)CC1
InChIKey: DQFRAAYVRGIYOW-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.41, ALogP 1.64, HBA 8, HBD 0, PSA 98.42, QED 0.58
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCC3)CCCCC2
InChIKey: IOUURZDPVBSSGL-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 408.55, ALogP 4.37, HBA 6, HBD 1, PSA 89.57, QED 0.6
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N(CC(O)CN(CC(C)C)CC(C)C)S(=O)(=O)c1ccc(C)cc1.Cl
InChIKey: BKXYMRSPBOSODM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 507.65, ALogP 4.08, HBA 7, HBD 1, PSA 113.22, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)c3ccccc3n2)cc1
InChIKey: LTNKTZLUELXRHA-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 588.69, ALogP 4.02, HBA 8, HBD 1, PSA 110.3, QED 0.34
Compound (SMILES): O=C(Nc1cccc2c1[nH]c1ccccc12)C(F)(F)F
InChIKey: ZZVSTWVVMYTUJI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.23, ALogP 3.82, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): FC(F)(Cl)c1nnc2ccc(Sc3ccccn3)nn12
InChIKey: PRQISCITYFZMIS-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 313.72, ALogP 2.96, HBA 6, HBD 0, PSA 55.97, QED 0.7
Compound (SMILES): CN1N=C(C(=O)N2CCc3c([nH]c4ccccc34)C2c2c(F)cccc2Cl)CCC1=O
InChIKey: OWQTUKBVECSRCH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 438.89, ALogP 4.04, HBA 3, HBD 1, PSA 68.77, QED 0.66
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NCC2CCCO2)c1
InChIKey: FTVLNWLXRYTRAE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.34, ALogP 1.98, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: NXPCCMVUKBCPFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 after 30 mins by luminescence assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.38, ALogP 2.59, HBA 5, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc2c(c1)CCC2
InChIKey: QEPIACIUXPDBPG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.47, ALogP 4.21, HBA 5, HBD 1, PSA 63.05, QED 0.66
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1c1ccoc1
InChIKey: NNCIFKNQFUWHCL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.34, ALogP 2.95, HBA 6, HBD 2, PSA 100.86, QED 0.76
Compound (SMILES): COc1cc(SC)ccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: QLWVYRVEADBFKJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.45, ALogP 3.87, HBA 3, HBD 2, PSA 54.12, QED 0.67
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccccc2)CC1
InChIKey: LYCLLMKTEUYBFF-ZHACJKMWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 469.56, ALogP 4.02, HBA 6, HBD 1, PSA 105.65, QED 0.56
Compound (SMILES): CCCSc1nc(O)c(C(c2ccc(OC)c(O)c2)c2c(O)nc(SCCC)n(C)c2=O)c(=O)n1C
InChIKey: PMCYJSWBAQVQIL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.66, ALogP 3.18, HBA 12, HBD 3, PSA 139.7, QED 0.26
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: NTDGEJHVMFIOKU-VOTSOKGWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 407.47, ALogP 2.2, HBA 6, HBD 0, PSA 100.83, QED 0.43
Compound (SMILES): Cc1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1Cl
InChIKey: BGPNXUWRKYVFOK-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 372.81, ALogP 2.8, HBA 5, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1nccs1
InChIKey: DQUWJTRSGFJKOE-INIZCTEOSA-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 452.56, ALogP 1.56, HBA 7, HBD 2, PSA 117.7, QED 0.66
Compound (SMILES): COc1cc(C)nc(N2CCC(C(=O)NC3CCCCC3)CC2)n1
InChIKey: ZTKLQHFVYFWXPD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 332.45, ALogP 2.46, HBA 5, HBD 1, PSA 67.35, QED 0.92
Compound (SMILES): Cc1c(N/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: QZEPDKZNIRWCEE-GHRIWEEISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.47, ALogP 2.19, HBA 7, HBD 2, PSA 105.44, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)CC2)cc1C
InChIKey: IXKAYJVCMUDJMW-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 325.43, ALogP 1.29, HBA 3, HBD 0, PSA 60.93, QED 0.82
Compound (SMILES): Br.CCn1ccc(=N)cc1
InChIKey: BWALSTLWHKQMNF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 122.17, ALogP 0.99, HBA 2, HBD 1, PSA 28.78, QED 0.58
Compound (SMILES): C/C=C\C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1
InChIKey: HAIZKMIMEAZPJA-VKMBCVRYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 548.64, ALogP 4.54, HBA 5, HBD 2, PSA 114.09, QED 0.32
Compound (SMILES): CCN=C(S)N1CCn2c(nc3ccccc32)C1
InChIKey: YXDMWDRHAIFTFX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 260.37, ALogP 2.16, HBA 3, HBD 1, PSA 33.42, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)n(-c2ccccc2)n1
InChIKey: WJQPPFLXUHKWQL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.65, ALogP 5.36, HBA 8, HBD 2, PSA 84.73, QED 0.33
Compound (SMILES): COC(=O)c1cnn(-c2ccc(C)c(C)c2)c1-n1cccc1
InChIKey: XCPMFLVQGRPNPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.34, ALogP 3.07, HBA 5, HBD 0, PSA 49.05, QED 0.7
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)CN3CCN(c4ccccn4)CC3)c2c1
InChIKey: AUJMQFUOXZSLLF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 2.88, HBA 4, HBD 1, PSA 52.23, QED 0.75
Compound (SMILES): CN=C(S)NNC(=O)c1ccccc1F
InChIKey: QUNMAWSUCYXCMT-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 = 17697.94 nM (pChEMBL 4.75)
Descriptors: MW 227.26, ALogP 0.98, HBA 2, HBD 3, PSA 53.49, QED 0.29
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)CC1
InChIKey: JGZSGXTUCLJOMX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.6, ALogP 3.31, HBA 5, HBD 1, PSA 38.82, QED 0.67
Compound (SMILES): COc1cccc(OCc2cc(C(=O)N3CCN(C(C)=O)CC3)no2)c1
InChIKey: ZDPNYUPTLJUQIQ-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 359.38, ALogP 1.57, HBA 6, HBD 0, PSA 85.11, QED 0.81
Compound (SMILES): COc1cc(C(=O)N(Cc2ccccn2)CC2CCCO2)cc(OC)c1OC.Cl
InChIKey: JPODWFSFBDKILM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.45, ALogP 2.93, HBA 6, HBD 0, PSA 70.12, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc(Br)o1
InChIKey: CLXUHLBNKWJORM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.2, ALogP 3.13, HBA 4, HBD 1, PSA 54.71, QED 0.92
Compound (SMILES): COc1cc(CNCCN(C)C)ccc1OCc1c(F)cccc1Cl.Cl
InChIKey: GIXYWTCPKSQWMA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.86, ALogP 3.72, HBA 4, HBD 1, PSA 33.73, QED 0.69
Compound (SMILES): CN(CC(=O)Nc1ccccc1F)CC(=O)Nc1ccc(F)c(F)c1F
InChIKey: XZGNBIFKOVEMSD-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.32, ALogP 2.75, HBA 3, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(F)cc1F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: DPCFSKKKYJEZJP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.39, ALogP 3.28, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): CCCN(CCC)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FNPLGUOFZNEWCZ-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 = 36672.73 nM (pChEMBL 4.440000057220459)
Descriptors: MW 340.49, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2OC)c1
InChIKey: HPSRXTKNOBRGLB-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 428.89, ALogP 2.63, HBA 6, HBD 1, PSA 94.17, QED 0.69
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1
InChIKey: CLWUXKMSFRDJQH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.52, ALogP 4.75, HBA 7, HBD 2, PSA 81.07, QED 0.48
Compound (SMILES): CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2cccs2)n1
InChIKey: GJLOFTBTEQBODT-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 349.42, ALogP 4.93, HBA 6, HBD 0, PSA 61.04, QED 0.51
Compound (SMILES): COc1cc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC
InChIKey: GBPZEGDRVCGMTG-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 467.57, ALogP 3.47, HBA 6, HBD 2, PSA 89.13, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(Cl)cc1
InChIKey: GEFYLDGSJPDPDR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.78, ALogP 2.79, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CC(=O)c1cnc(-c2cccc(Cl)c2)s1
InChIKey: OKEKBXCEKDVYJZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 237.71, ALogP 3.67, HBA 3, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C(F)(F)F)c2)n1
InChIKey: SCVQQDMTLYQKAC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 11330 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.34, ALogP 2.73, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c[nH]c4ccccc34)c2)cc1Cl
InChIKey: CIEGLKTXEYBKIC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 543, ALogP 4.7, HBA 7, HBD 1, PSA 115, QED 0.24
Compound (SMILES): COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCCC1)c1cccc(OC)c1OC
InChIKey: XPLLPOFURNSWOF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 567.67, ALogP 3.69, HBA 9, HBD 3, PSA 159.1, QED 0.33
Compound (SMILES): CSc1ccccc1NC(=O)Nc1ccccc1
InChIKey: DZEQJYIKROSGBK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.35, ALogP 4.05, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1cc(-c2nn(-c3ccccc3F)cc2CNCCc2c[nH]cn2)c(C)s1
InChIKey: STHZEIOPVQFWFI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.51, ALogP 4.41, HBA 5, HBD 2, PSA 58.53, QED 0.46
Compound (SMILES): O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1
InChIKey: PUHDKEAOTZDBBZ-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 397.55, ALogP 3.83, HBA 7, HBD 0, PSA 62.22, QED 0.54
Compound (SMILES): Cc1ccc2nc3c(cc(S(=O)(=O)c4ccccc4)c(=N)n3Cc3ccco3)c(=O)n2c1
InChIKey: MDZXNGSQWBAQAK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 446.49, ALogP 2.91, HBA 8, HBD 1, PSA 110.43, QED 0.43
Compound (SMILES): CCc1ccc(-n2nnnc2SCC(=O)Nc2ccc(NC(C)=O)cc2)cc1
InChIKey: UFQMMFCIGWSKDO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 396.48, ALogP 2.91, HBA 7, HBD 2, PSA 101.8, QED 0.6
Compound (SMILES): Cc1cc(OCC(=O)N(C)C2CCCCC2)ccc1Cl
InChIKey: VGTHJTOHJMCXDJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.81, ALogP 3.82, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c[nH]nc2c1
InChIKey: SANDQFMIFLGEGS-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 492.4, ALogP 2.66, HBA 5, HBD 2, PSA 98.4, QED 0.57
Compound (SMILES): Cc1cc(C(=O)NN=C(S)NC2CCCCC2)cs1
InChIKey: BYXQYPZYILPCEZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.45, ALogP 2.91, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)nnnc4c23)CS1
InChIKey: CUSWZTBJVHWOLT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.68, ALogP 2.78, HBA 11, HBD 1, PSA 88.53, QED 0.56
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2s1
InChIKey: NNLPRDFLHLZBIJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.35, ALogP 5.13, HBA 5, HBD 1, PSA 59.06, QED 0.61
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2ccccc2)n1
InChIKey: DAMLPIVDOPCSSN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.43, ALogP 3.8, HBA 6, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NCCCN2CCOCC2)c1
InChIKey: HJLKJTHYIKXTNX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.38, ALogP 0.6, HBA 6, HBD 1, PSA 101.78, QED 0.45
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc1
InChIKey: WMNIGOGJLWUBAI-KRWDZBQOSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.54, ALogP 3.32, HBA 7, HBD 3, PSA 139.48, QED 0.48
Compound (SMILES): OC1=C2C(=Nc3ccccc3NC2c2ccncc2)CCC1
InChIKey: BJMBXINYGMLQCJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 291.35, ALogP 4.32, HBA 4, HBD 2, PSA 57.51, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c(C)c1
InChIKey: IIPFQUGUACJUBP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.56, ALogP 4.68, HBA 6, HBD 1, PSA 64.74, QED 0.42
Compound (SMILES): CC(OC(=O)C1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCCC1
InChIKey: WPWBMDKIHIRQND-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 455.49, ALogP 0.66, HBA 8, HBD 1, PSA 147.36, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc2nsnc12
InChIKey: SSGUWQAALJPDJC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.32, ALogP 3.34, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(CSc1nnc(NC2CCCCC2)s1)Nc1ccc(N2CCOCC2)cc1
InChIKey: OUWLEYKNUVTUOV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 433.6, ALogP 3.85, HBA 8, HBD 2, PSA 79.38, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c4ccccc4ccn3c2C=O)cc1
InChIKey: SKGYLQUYZWRAHH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.33, ALogP 3.98, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): O=C1NC(=O)C(=Cc2ccsc2)C(=O)N1
InChIKey: XPIZDKMPDWJHGB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 222.22, ALogP 0.5, HBA 4, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): Cc1ccc(C2=NC3(CCCC3)N=C2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: HUSWRZYJZGRIBF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.55, ALogP 4.61, HBA 6, HBD 1, PSA 72.28, QED 0.76
Compound (SMILES): Cc1ccsc1/C=C1\CCc2ccccc2C1=O
InChIKey: OYQFLMJAFRQFBO-JLHYYAGUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.35, ALogP 4.27, HBA 2, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ZBFJGCPTEJGLQX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.6, ALogP 3.69, HBA 8, HBD 1, PSA 101.49, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1OC
InChIKey: SJPFGJZIMBCFNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.32, ALogP 0.35, HBA 7, HBD 1, PSA 91.56, QED 0.88
Compound (SMILES): CCSc1nnc(NC(=O)C(CC)(C(F)(F)F)C(F)(F)F)s1
InChIKey: VTTDLMLIADROQK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.34, ALogP 4.11, HBA 5, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): CCC(C)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(C)nc23)cc1
InChIKey: ABJOULSMPYSQCA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.39, ALogP 4.74, HBA 4, HBD 1, PSA 59.29, QED 0.72
Compound (SMILES): CCCCNC(=O)Nc1ccc(C2SCCS2)cc1
InChIKey: QHVVWGUSILODIM-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 35263 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.46, ALogP 4.09, HBA 3, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1cc(C)nc(SCc2nc3ncccn3c2Br)n1
InChIKey: COLCOIHFMMFGAP-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 350.25, ALogP 3.19, HBA 6, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIKey: SGDVVVVBUIMQNN-SFTDATJTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.61, ALogP 2.98, HBA 5, HBD 3, PSA 125.04, QED 0.49
Compound (SMILES): Cc1ccccc1-c1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: IHDOZWTYUJZLPU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.48, ALogP 2.69, HBA 8, HBD 0, PSA 82.67, QED 0.38
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCC3COc4ccccc4O3)cc12
InChIKey: QQTLLZHRWJKKQK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.4, ALogP 3.86, HBA 5, HBD 1, PSA 73.59, QED 0.59
Compound (SMILES): O=C(CCC(=O)c1cccs1)NCc1ccc(Cl)cc1
InChIKey: FTBHZWSANDYEBT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 307.8, ALogP 3.68, HBA 3, HBD 1, PSA 46.17, QED 0.83