lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1
InChIKey: HYPORYNNWVFEHU-AQTBWJFISA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.38, ALogP 3.28, HBA 5, HBD 2, PSA 114.48, QED 0.36
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NC1CCCCC1
InChIKey: AMJOTJTUEGFTSJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.62, ALogP 4.67, HBA 5, HBD 2, PSA 63.13, QED 0.5
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc(O)cc3)c3ccccc3n2)c1
InChIKey: UQNNTLJQMUOLIR-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 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): O=C(Nc1nccs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: SOBIZCJDCBPXTI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 334.36, ALogP 2.14, HBA 7, HBD 1, PSA 97.6, QED 0.68
Compound (SMILES): CCn1cc(Br)c(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2C)n1
InChIKey: LGWRKINMRCFORY-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 412.27, ALogP 3.01, HBA 6, HBD 2, PSA 102.09, QED 0.45
Compound (SMILES): Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1
InChIKey: PJBZIRWSJWKHBZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.36, ALogP 1.9, HBA 4, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): O=C(/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O)Nc1ccc(F)cc1
InChIKey: FFCFMRGYFJEUGB-DHDCSXOGSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 433.85, ALogP 3.64, HBA 5, HBD 2, PSA 95.58, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC)n2CCc2ccccc2)c1
InChIKey: RWTFBXHFXVMBBA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.65, ALogP 3.06, HBA 7, HBD 1, PSA 97.19, QED 0.42
Compound (SMILES): CCOC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: VOVUAZLJXBOTCE-MDWZMJQESA-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 295.34, ALogP 4.15, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=C(NCC1CCCO1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: UXXPESRWIFWLKD-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 366.48, ALogP 1.52, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Nc1cccc(-c2nc3ccccc3s2)c1
InChIKey: MKMRZZJJDIBAJF-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 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): C=CCSc1nc(N)c(C(=O)Nc2ccccc2OC)cc1C(=O)Nc1ccccc1
InChIKey: QYGPUMOCVIHYMI-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 434.52, ALogP 4.46, HBA 6, HBD 3, PSA 106.34, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O
InChIKey: MMGDJYKZHWHUSO-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 359.43, ALogP 2.67, HBA 4, HBD 2, PSA 87.74, QED 0.81
Compound (SMILES): Cc1cc(Nc2ccccc2)n(CCC#N)n1
InChIKey: MHJFZJJXUXOKHM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.28, ALogP 2.85, HBA 4, HBD 1, PSA 53.64, QED 0.87
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(F)cc2F)c1C
InChIKey: YUSHGZFQYRCFFO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.29, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c1
InChIKey: QBINHNJYYUKFOH-KRWDZBQOSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 355.46, ALogP 3.8, HBA 4, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1C1CC1
InChIKey: HZIWLVJCNQLIKK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.85, ALogP 3.56, HBA 5, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NC1CCS(=O)(=O)C1
InChIKey: PJIPXYKWPXOIID-JXMROGBWSA-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 504.59, ALogP 1.3, HBA 7, HBD 1, PSA 126.92, QED 0.44
Compound (SMILES): COc1ccc(C(=O)C2CN(C)CC2c2ccc(Cl)cc2)cc1
InChIKey: BJLIVVSDLXNEDM-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.83, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): N#C/C(=C\c1ccco1)C(=O)NCC1CCCO1
InChIKey: VOKPOWPYVFWWJL-JXMROGBWSA-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 246.27, ALogP 1.48, HBA 4, HBD 1, PSA 75.26, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC3(CC2)OCCO3)c1C
InChIKey: SUBYSPGCBJHMAW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.39, ALogP 1.79, HBA 5, HBD 1, PSA 80.86, QED 0.85
Compound (SMILES): COC(=O)CN1C(c2ccc(OC)cc2)=Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: OMIWVZGQMXEZLZ-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 420.9, ALogP 5, HBA 5, HBD 0, PSA 51.13, QED 0.54
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)C(=O)N1
InChIKey: SQEVUYLZKJPAGZ-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 301.3, ALogP 0.27, HBA 5, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1[C@@H](O)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIKey: KJWFOHVSTFGWGZ-ODZVBOMLSA-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 344.36, ALogP 2.88, HBA 6, HBD 1, PSA 85.97, QED 0.51
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: JXWKQOXNDCBKNF-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.36, ALogP 1.76, HBA 6, HBD 1, PSA 97.6, QED 0.66
Compound (SMILES): O=C(Nn1cnc2ccccc2c1=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: CMLUWEPPUNOJAP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.71, ALogP 2.34, HBA 6, HBD 1, PSA 107.13, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)c1
InChIKey: YGCVFNLGCDQOKK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.51, ALogP 4.24, HBA 6, HBD 1, PSA 76.88, QED 0.38
Compound (SMILES): CCCCC1CCC(C(=O)NNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: MLDCCZJTJAFDQQ-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 336.44, ALogP 1.52, HBA 6, HBD 2, PSA 85.13, QED 0.77
Compound (SMILES): CNC(=O)COc1coc(CN2CCN(c3ccccc3OC)CC2)cc1=O
InChIKey: LPGHVKIELRWPSO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.44, ALogP 1.1, HBA 7, HBD 1, PSA 84.25, QED 0.76
Compound (SMILES): COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1C(C)C
InChIKey: SJIAZPZGRTXILG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.33, ALogP 3.94, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): COc1ccc(CCNC(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1OC
InChIKey: PEGKGULYAXFYSA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 504.59, ALogP 2.49, HBA 9, HBD 2, PSA 116.76, QED 0.36
Compound (SMILES): C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1CC(=O)Nc2ccccc21
InChIKey: WYOQLGBDJSFHHS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.5, ALogP 3.26, HBA 7, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): S=P(Nn1cnnc1)(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: MEMABQVTWQXTLP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.12, ALogP 3.39, HBA 4, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): COP(=O)(NC(=O)C(Cl)(Cl)Cl)OC
InChIKey: FGXOGRSGUNCHQL-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 270.44, ALogP 1.87, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NNC(=O)c1ccccc1Cl
InChIKey: QPNJUXNJFSMETJ-JXMROGBWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  20420 nM (pChEMBL 4.690000057220459)
Descriptors: MW 364.81, ALogP 0.86, HBA 5, HBD 3, PSA 90.54, QED 0.32
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1cccc(N(C)C)c1
InChIKey: ZDMDVPONCMMHKM-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 282.39, ALogP 3.88, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCn1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: UOAGWHZLHPTLMC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.33, ALogP 2.87, HBA 5, HBD 1, PSA 56.51, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1
InChIKey: HHPULQZYWGZUDS-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 422.92, ALogP 3.54, HBA 6, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(N3CCOCC3)cc(C)nc21
InChIKey: RGTYVYBEPCPFDD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.36, ALogP 2.04, HBA 6, HBD 0, PSA 55.55, QED 0.69
Compound (SMILES): Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3c(C)nn(-c4ccccc4)c32)c1
InChIKey: XCTKZJZICGUBCJ-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 383.41, ALogP 2.98, HBA 6, HBD 1, PSA 85.57, QED 0.51
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIKey: GZUMEDJKIVUXAI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 482.48, ALogP 3.85, HBA 6, HBD 1, PSA 87.95, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CC(C)CC(C)C3)c(C)o2)cc1
InChIKey: JMPWKVRJTDILJU-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 404.53, ALogP 3.38, HBA 5, HBD 0, PSA 80.48, QED 0.76
Compound (SMILES): COc1ccc(OCCc2nnc(N)s2)cc1
InChIKey: HPSJYRLFUXKFRG-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 251.31, ALogP 1.75, HBA 6, HBD 1, PSA 70.26, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc2c(c1)nc(C)n2C
InChIKey: OYLXHWQXPINEBE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 310.36, ALogP 3.53, HBA 4, HBD 2, PSA 68.18, QED 0.78
Compound (SMILES): CCCN(CC1CC1)C(=O)CSc1ncnc2sc(C)c(C)c12
InChIKey: VMZPYOJRDQXPBE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.53, ALogP 4.05, HBA 5, HBD 0, PSA 46.09, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: NIABXQNAUHOSTJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.72, ALogP 3.91, HBA 4, HBD 1, PSA 72.47, QED 0.75
Compound (SMILES): O=C(CSCc1c(F)cccc1Cl)NCC1CCCO1
InChIKey: FVRVSMNDTATKHV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 317.81, ALogP 3.01, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCCCN2CCN(CCCNC(=O)/C=C/c3ccc(C)o3)CC2)o1
InChIKey: GWMZFICSAWBNFD-WGDLNXRISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.6, ALogP 2.85, HBA 6, HBD 2, PSA 90.96, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)c2cc(F)c(F)cc2Cl)no1
InChIKey: ZZSCWBQWLHDVTP-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 272.64, ALogP 3.17, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): Cc1cccc(N2C(=O)CCC2=O)c1
InChIKey: NFMINSVEMFOPCR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 189.21, ALogP 1.65, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): Cc1ccc(SCC(=O)OCn2nnc3ccccc3c2=O)cc1C
InChIKey: PHSNJBUTEFFJNT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.42, ALogP 2.7, HBA 7, HBD 0, PSA 74.08, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(O)CN2C(=O)NC(C)(C)C2=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ANYAMHUPTIUURU-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 476.51, ALogP 1.79, HBA 7, HBD 2, PSA 150.16, QED 0.33
Compound (SMILES): CC(=O)OCC1OC(OC(C)=O)C(NC(=O)c2cccnc2)C(OC(C)=O)C1OC(C)=O
InChIKey: JUXCRMPAZJANBT-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 452.42, ALogP -0.11, HBA 11, HBD 1, PSA 156.42, QED 0.43
Compound (SMILES): O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1CCCO
InChIKey: KWODDVHRFFROSJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.44, ALogP 3.11, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): O=C1c2ccccc2C(Nc2cccnc2)N1Cc1ccc2c(c1)OCO2
InChIKey: BSTFSAXEILMXPT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.39, ALogP 3.58, HBA 5, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): CC1Nc2nc(NC(=O)C(C)(C)C)nc(O)c2N(C)C1C
InChIKey: CZBSHPURFSFINK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 293.37, ALogP 1.81, HBA 6, HBD 3, PSA 90.38, QED 0.73
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3ccccc3)C(S)=NCCCN(C)C)cc2c1
InChIKey: JIIQJNQHBXVAEP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.63, ALogP 4.8, HBA 4, HBD 2, PSA 51.96, QED 0.23
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1cc(=O)c2ccccc2o1
InChIKey: LLLNAMBRGWSEIH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.31, ALogP 3.2, HBA 7, HBD 0, PSA 95.43, QED 0.52
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)N(C)c2ccccc2)cc1
InChIKey: XXUBNVVWARVLRK-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 354.44, ALogP 3.03, HBA 6, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): S=C(Nc1ccc(Br)cc1Cl)NC1CCN(Cc2ccccc2)CC1
InChIKey: LAMJXNKMRSGCNB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.82, ALogP 5.05, HBA 2, HBD 2, PSA 27.3, QED 0.65
Compound (SMILES): O=C(CN1C(=O)C2CCCCC2C1=O)Nc1nc(-c2ccccn2)cs1
InChIKey: ZGBLMESKSPROLP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.43, ALogP 2.32, HBA 6, HBD 1, PSA 92.26, QED 0.83
Compound (SMILES): COc1cc(CO)ccc1Oc1nnnn1-c1ccc(C(N)=O)cc1
InChIKey: DEACRDDAKVHBKV-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.33, ALogP 1.05, HBA 8, HBD 2, PSA 125.38, QED 0.69
Compound (SMILES): COc1ccc(NC(S)=NCC(c2cccnc2)N2CCOCC2)cc1
InChIKey: XIUNAHPQPIJFQD-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 372.49, ALogP 2.86, HBA 5, HBD 2, PSA 58.98, QED 0.46
Compound (SMILES): CCN(CC)CCOc1c(C)cccc1Cl
InChIKey: ZBKQNNABMGKDOX-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 241.76, ALogP 3.37, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COCCN(CCOC)C(=O)c1ccc(SCc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: YFEGXUAKXVPJQB-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 418.52, ALogP 3.93, HBA 6, HBD 0, PSA 81.91, QED 0.31
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: SCDXRVSGIAKNJZ-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 330.45, ALogP 2.6, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): Cc1cc(C)cc(OCC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)c1
InChIKey: UNUGCKXZTPHNCR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.39, ALogP 2.21, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc2sccc21
InChIKey: HJBJFGMBUKWFPA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.54, ALogP 3.62, HBA 6, HBD 1, PSA 72.8, QED 0.66
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: YEWYWWRBZDDFMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by UV spectrophotometric analysis
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.52, ALogP 3.71, HBA 6, HBD 1, PSA 94.22, QED 0.63
Compound (SMILES): Sc1n[nH]c(-c2ccco2)n1
InChIKey: PQFBWTHPDGFZBD-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 167.19, ALogP 1.35, HBA 4, HBD 2, PSA 54.71, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3ccccc3c2O)cc1
InChIKey: NYUPWRWEURCOPC-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 308.34, ALogP 2.88, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): CCCCCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: FDNXLKYKPISFER-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.5, ALogP 4.17, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)s1
InChIKey: OZGKKYZPUOJYBR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.39, ALogP 3.09, HBA 6, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): CCN(CC)CC(O)COc1ccc2c(c1)OCO2.Cl
InChIKey: MHMCDGCHUBULJX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.32, ALogP 1.5, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): C=CCn1c(O)c(CN2CCOCC2)c(C)c(C#N)c1=O
InChIKey: UJALSDYECBSPMG-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 289.34, ALogP 0.75, HBA 6, HBD 1, PSA 78.49, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: BIONSENAAARHRD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.48, ALogP 2.13, HBA 7, HBD 2, PSA 146.92, QED 0.48
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)C1CCCN(Cc2ccccc2O)C1
InChIKey: FRZPVUVHBAIXLY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.38, ALogP 4.51, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CCc1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: ZDZIWINYMLMGQZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.41, ALogP 1.28, HBA 8, HBD 0, PSA 82.67, QED 0.52
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCCC(=O)Nc1ccc(F)cc1
InChIKey: ONAMTNXCHHBGRJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.46, ALogP 3.7, HBA 3, HBD 2, PSA 44.7, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1.Cl
InChIKey: RLINRUXUBWEVLX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.48, ALogP 2.87, HBA 5, HBD 1, PSA 62.24, QED 0.8
Compound (SMILES): COCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GHHQOAXSDDRZPT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.34, ALogP 1.24, HBA 5, HBD 2, PSA 93.5, QED 0.35
Compound (SMILES): CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)OCC)C1=O
InChIKey: LKDDMJVWZFUSNP-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 375.38, ALogP 1.39, HBA 6, HBD 1, PSA 113.09, QED 0.42
Compound (SMILES): CCOC(=O)C1CCCN(c2c(NCC3CCCO3)c(=O)c2=O)C1
InChIKey: WNFLSYVHABSGNS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.39, ALogP 0.65, HBA 7, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: ZAWQYDIJZNZSAB-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 379.53, ALogP 2.38, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cc1c(C(c2ccccc2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: WJGYWGOVLWPNLP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.57, ALogP 4.17, HBA 7, HBD 1, PSA 74.09, QED 0.41
Compound (SMILES): O=C(CS(=O)(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12)NCc1ccc(F)cc1
InChIKey: OLCHQAIGJNBPJC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.53, ALogP 1.73, HBA 6, HBD 1, PSA 97.71, QED 0.56
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)c[nH]1
InChIKey: BYIUKOHNHWBUKF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.44, ALogP 2.79, HBA 4, HBD 1, PSA 79.47, QED 0.84
Compound (SMILES): CCOc1ccc2nc(SCC(=O)c3ccc(O)cc3O)sc2c1
InChIKey: PYLIOOOGLRRQDX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.44, ALogP 4.08, HBA 7, HBD 2, PSA 79.65, QED 0.51
Compound (SMILES): COC(=O)c1sc(NC(=O)CSc2nnnn2-c2cccc(OC)c2)nc1C
InChIKey: BZRSNRXZTNBHIT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.48, ALogP 1.95, HBA 11, HBD 1, PSA 121.12, QED 0.45
Compound (SMILES): CC(=O)N(CN1C(=O)CCC1=O)c1cccc(Cl)c1
InChIKey: WLKPVXNUQHDUGI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 280.71, ALogP 1.8, HBA 3, HBD 0, PSA 57.69, QED 0.79