lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1C
InChIKey: WNSPKAMFBKRPNB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.56, ALogP 3.85, HBA 5, HBD 2, PSA 104.54, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccccc1
InChIKey: GUJKTZSNYYLZHG-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 392.51, ALogP 5.28, HBA 4, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): COCCn1cc(C(=S)N2CCCCC2)c2ccccc21
InChIKey: BNSOZADKQDZFBH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.44, ALogP 3.45, HBA 3, HBD 0, PSA 17.4, QED 0.81
Compound (SMILES): Cc1cc(C(=O)NCc2cc(C(=O)O)oc2C)c(C)o1
InChIKey: BKWOSDQVFGPKFT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.28, ALogP 2.43, HBA 4, HBD 2, PSA 92.68, QED 0.89
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)n1
InChIKey: BZHPSGBFVPZZNA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 363.44, ALogP 1.65, HBA 6, HBD 1, PSA 90.29, QED 0.87
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)o1
InChIKey: YGQUBOCWYGOXIE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.58, ALogP 4.14, HBA 5, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): CCOC(=O)/C=C/S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: XUUCIYFOJPYKOI-CMDGGOBGSA-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 297.33, ALogP 1.5, HBA 5, HBD 1, PSA 89.54, QED 0.66
Compound (SMILES): COC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nc(O)c2c1C
InChIKey: BQTVSMJNYFDDOC-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 466.49, ALogP 3.83, HBA 8, HBD 1, PSA 78.79, QED 0.59
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cnc(N4CCCCC4)c4ccccc34)CC2)c(C)c1
InChIKey: VFLTZIWPZWCUSP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.58, ALogP 4.8, HBA 4, HBD 0, PSA 39.68, QED 0.6
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(-n2c(S)nnc2-c2cc(C3CC3)[nH]n2)c1
InChIKey: XUZQEWJSWSTMIY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.8, ALogP 4.5, HBA 5, HBD 2, PSA 59.39, QED 0.65
Compound (SMILES): Cc1nc(-c2cccc(F)c2)sc1CCNC(=O)Cc1ccc(F)cc1
InChIKey: BTIKNZLAAZOOQI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.44, ALogP 4.3, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): COc1cccc(N/C([S-])=C(/C(=O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)c1
InChIKey: KWYHXGUJQAMHJW-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 421.48, ALogP 3.87, HBA 6, HBD 1, PSA 85.35, QED 0.16
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)c1
InChIKey: PTZVFSABDNTEPD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.55, ALogP 3.73, HBA 7, HBD 3, PSA 105.24, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: YCWFUPLFIIMIQN-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 433.53, ALogP 1.84, HBA 5, HBD 1, PSA 99.93, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccco3)c2N)c1
InChIKey: CHXJILORSDMAPN-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 311.35, ALogP 1.99, HBA 6, HBD 2, PSA 98.97, QED 0.77
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIKey: NUMZNWMRXNYYDD-KPKJPENVSA-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 469.55, ALogP 2.81, HBA 7, HBD 3, PSA 122.31, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)s2)c1
InChIKey: HOCOMABXPVXZMW-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 474.57, ALogP 5.73, HBA 7, HBD 2, PSA 97.12, QED 0.24
Compound (SMILES): CCc1cc2c(N=Nc3c(O)[nH]c4ccccc34)ncnc2s1
InChIKey: XSUZDTDXCBFOBM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.38, ALogP 4.86, HBA 6, HBD 2, PSA 86.52, QED 0.53
Compound (SMILES): NC(=O)c1c(NC(=O)COC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)sc2c1CCC2
InChIKey: VFZGTUFHTLYDMA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 492.97, ALogP 3.31, HBA 9, HBD 2, PSA 137.41, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nc(-c4ccc(OC)c(OC)c4)no3)CC2)cc1Cl
InChIKey: WPVZZZRPRIFVEO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.93, ALogP 4.27, HBA 8, HBD 1, PSA 98.95, QED 0.54
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(N(C)c2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: UMXPYQWVUYNVLU-MRXNPFEDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.96, ALogP 4.65, HBA 7, HBD 2, PSA 79.1, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(NN=C2c3ccccc3Cc3ccccc32)c([N+](=O)[O-])c1
InChIKey: IURNRMYJBRECDR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.36, ALogP 4.27, HBA 6, HBD 1, PSA 110.67, QED 0.42
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(N2CCCNCC2)c2ncccc12
InChIKey: RLFLRJQCYGPBCP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 272.31, ALogP 1.94, HBA 5, HBD 1, PSA 71.3, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCCC(C(=O)NC2CCCCCCC2)C1
InChIKey: BKQMBPORDWAANM-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 316.47, ALogP 1.89, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4c[nH]nc4-c4ccccc4)S3)CC2)cc1
InChIKey: BQIRLOXWDIBZAZ-RCCKNPSSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.55, ALogP 4.18, HBA 5, HBD 1, PSA 64.59, QED 0.63
Compound (SMILES): O=C(O)CCn1cc(/C=C/C(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1
InChIKey: PYTRNXVWUCEWPD-RMKNXTFCSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 459.73, ALogP 5.34, HBA 4, HBD 1, PSA 72.19, QED 0.38
Compound (SMILES): Cc1nc2ccn(Cc3ccco3)c(=O)c2cc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: FQYQVMVGLILNQB-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 446.48, ALogP 3.45, HBA 6, HBD 0, PSA 71.58, QED 0.48
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: NIJTUDCAEFZYJX-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 394.8, ALogP 4.23, HBA 4, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): CCOc1ccc(NC2=NC(N)=NC(C)(C)N2)cc1
InChIKey: XABUHKCLFIROTA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.33, ALogP 1.51, HBA 6, HBD 3, PSA 84.03, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2Br)oc1NCc1ccccc1
InChIKey: XXUUAMACWOZJQF-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 503.81, ALogP 6.2, HBA 5, HBD 1, PSA 72.2, QED 0.34
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccncc1)c1ccco1
InChIKey: SVHULQYRBPYNSP-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 383.4, ALogP 1.59, HBA 7, HBD 1, PSA 96.11, QED 0.76
Compound (SMILES): COc1ccc(-n2c(=O)c3c4c(sc3n3c(S)nnc23)COC(C(C)C)C4)cc1
InChIKey: KDZGOUMGAAIQSN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.54, ALogP 3.49, HBA 9, HBD 1, PSA 70.65, QED 0.51
Compound (SMILES): Cc1cc(O)ccc1Nc1nc2ccccc2nc1Nc1ccc(O)cc1C
InChIKey: FFAZSEDZKZUJFQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 5.15, HBA 6, HBD 4, PSA 90.3, QED 0.37
Compound (SMILES): Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: KVVASTRPZBEADU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.49, ALogP 3.24, HBA 7, HBD 1, PSA 51.14, QED 0.53
Compound (SMILES): CC(=O)c1ccc(OCC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: VZBYBYUYZSNDKU-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 330.38, ALogP 4.82, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): COC(=O)c1cc2n(n1)CCN(Cc1cccc(OC)c1)C2=O
InChIKey: ALQWHKUJMNRJAN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 1.33, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Cc1cc(-c2cc(C(=O)NCc3ccccc3)on2)nc(NCC2CC2)n1
InChIKey: WJSQSMCYVVWVLW-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 363.42, ALogP 3.19, HBA 6, HBD 2, PSA 92.94, QED 0.67
Compound (SMILES): COc1ccc(CNc2nc(-c3c(C)noc3C)nc3ccccc23)c(OC)c1
InChIKey: GZMTZUSNJFFPLJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.44, ALogP 4.53, HBA 7, HBD 1, PSA 82.3, QED 0.52
Compound (SMILES): CCOC(=O)c1c(N)nn(C(=O)C(C)(C)C)c1-c1ccccc1
InChIKey: GBQHEKAGZSNEBI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.37, ALogP 3, HBA 6, HBD 1, PSA 87.21, QED 0.88
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIKey: OGRMCXPIMJWVHJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 508.58, ALogP 4.59, HBA 5, HBD 2, PSA 118.57, QED 0.27
Compound (SMILES): CS(=O)(=O)N(CC(N)=O)c1ccc2c(c1)OCO2
InChIKey: FQQVTWCZONDHOS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.28, ALogP -0.33, HBA 5, HBD 1, PSA 98.93, QED 0.81
Compound (SMILES): CCC(C(=O)OC)n1c(-c2ccccc2)nc2ccccc2c1=O
InChIKey: QMDWZEXTZVAQNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.36, ALogP 3.19, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2NCc2ccccc2)cc1
InChIKey: WOHPBXSVMBXVTL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.48, ALogP 5.23, HBA 5, HBD 1, PSA 72.2, QED 0.46
Compound (SMILES): CC(C)CN(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: JVBPVCGQWPGBNH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 0.49, HBA 9, HBD 0, PSA 90.64, QED 0.56
Compound (SMILES): COc1ccc(CN2CCN(CC(O)Cn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: WXIZYRMWFYFBOF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.56, ALogP 3.98, HBA 5, HBD 1, PSA 40.87, QED 0.48
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: HZXMUBFXMPJCON-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 300.79, ALogP 3.3, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CC(C)c1nc(N)nn1-c1ccccc1
InChIKey: ZMNISDGGUMILAN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP 1.97, HBA 4, HBD 1, PSA 56.73, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)n(-c2ccccc2)n1
InChIKey: QIZOOZZVDVKLPX-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 456.43, ALogP 4.88, HBA 7, HBD 2, PSA 89.91, QED 0.46
Compound (SMILES): CCOC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: DNVDHQDTUHKIFE-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 349.39, ALogP 0.37, HBA 8, HBD 1, PSA 102.22, QED 0.8
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccccc2)[n+]([O-])c1NCc1ccc2c(c1)OCO2
InChIKey: VIKRFDXJVGPOLM-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 355.31, ALogP 1.75, HBA 8, HBD 1, PSA 118.39, QED 0.32
Compound (SMILES): COc1ccc(CNC[C@@H](CCCCN(C)Cc2ccc(OC)cc2)N2C[C@H](c3ccccc3)N(CCc3ccc(Cl)c(Cl)c3)C(=O)C2=O)cc1
InChIKey: KDTMQIOUBMOSIC-FXBDCZLJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 731.77, ALogP 7.43, HBA 6, HBD 1, PSA 74.35, QED 0.08
Compound (SMILES): Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(Cl)cc2)C1=O
InChIKey: YJQNFJLZUUQYEY-LCYFTJDESA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 377.88, ALogP 3.22, HBA 5, HBD 1, PSA 54.34, QED 0.66
Compound (SMILES): CSc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1.[Cl-]
InChIKey: OUEMYCWLVXQIMW-UHFFFAOYSA-M
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 394.52, ALogP 5.69, HBA 4, HBD 1, PSA 28.8, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2CCc2ccccc2)n(C)c1=O
InChIKey: ZSEQOHWFEBVCMD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.57, ALogP 2, HBA 8, HBD 0, PSA 68.3, QED 0.44
Compound (SMILES): O=C(O)CCN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O
InChIKey: BICJQBMBVLSMSX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 356.29, ALogP 2.46, HBA 6, HBD 1, PSA 127.05, QED 0.48
Compound (SMILES): COc1cccc(C(C)NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: VSTMJQMJHGYXER-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 338.33, ALogP 4.6, HBA 2, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: ANBUMOGSYDQGMP-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 385.42, ALogP 4.6, HBA 4, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): O=C(C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)CC1)N1CCOCC1
InChIKey: OVKZCCYAHASKIW-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 485.58, ALogP 3.08, HBA 7, HBD 0, PSA 73.54, QED 0.56
Compound (SMILES): O=c1cc(CN2CCCc3ccccc32)nc2sccn12
InChIKey: LASLFPLEELDAOL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.38, ALogP 2.71, HBA 5, HBD 0, PSA 37.61, QED 0.73
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3ccc(C)o3)CC2CCO)cc1
InChIKey: VYWJPZVQRBDJLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.48, ALogP 3.06, HBA 5, HBD 1, PSA 49.08, QED 0.79
Compound (SMILES): COc1cc(OC)cc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)c1
InChIKey: WUEDQVZHKWJJFB-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 451.48, ALogP 2.38, HBA 8, HBD 0, PSA 92.12, QED 0.6
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: JGKMWMQAWOVZHJ-REIWBCNDSA-J
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 541.63, ALogP -0.98, HBA 14, HBD 7, PSA 279.13, QED 0.16
Compound (SMILES): Cc1nc2ccc(NC(=O)NCc3ccco3)cc2s1
InChIKey: MKCGLNSUYNTNGK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.34, ALogP 3.52, HBA 4, HBD 2, PSA 67.16, QED 0.77
Compound (SMILES): COc1ccc(OC)c(NC(=O)/C=C/c2ccc(C)o2)c1
InChIKey: CLIVDTURURSKGN-VQHVLOKHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 287.32, ALogP 3.26, HBA 4, HBD 1, PSA 60.7, QED 0.86
Compound (SMILES): CCn1c(SCc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: DGUVSZRYMSTTGC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.61, ALogP 4.43, HBA 6, HBD 0, PSA 68.09, QED 0.51
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cccs2)c1
InChIKey: CCASEKSAASJWGD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.32, ALogP 3.59, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(C(C)=O)cc3)cc2)c1N
InChIKey: YFQWVKWIQCCOME-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.42, ALogP 3.09, HBA 7, HBD 2, PSA 116.31, QED 0.49
Compound (SMILES): COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(C)C
InChIKey: JAFXBRDJPTXGFU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 4.01, HBA 4, HBD 0, PSA 36.16, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCCC(c2nc(O)c3nnn(Cc4ccc(OC(F)(F)F)cc4)c3n2)C1
InChIKey: YYQJQZQBZOQDMX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 568.97, ALogP 4.1, HBA 9, HBD 1, PSA 123.33, QED 0.37
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)c1
InChIKey: LTFMFZZHUKXPMV-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 411.49, ALogP 5.77, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): COCc1cc(O)nc(N=C(N)Nc2ccc(Oc3ccccc3)cc2)n1
InChIKey: HEIUVWXGUHFISP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.39, ALogP 3.18, HBA 6, HBD 3, PSA 114.88, QED 0.45
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: NBQVTLMGAPBCJA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.35, ALogP 2.73, HBA 4, HBD 2, PSA 96.36, QED 0.77
Compound (SMILES): CCCCC(CC)c1nnc(NC(=O)c2cccs2)s1
InChIKey: WEKAPFWWYGJNGM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.46, ALogP 4.54, HBA 5, HBD 1, PSA 54.88, QED 0.82
Compound (SMILES): COCCNc1cc(C)nc2c(-c3ccccc3OC)c(C)nn12
InChIKey: BPMVXIGARXCBKS-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 326.4, ALogP 3.08, HBA 6, HBD 1, PSA 60.68, QED 0.71
Compound (SMILES): CCCN(C(=O)Cn1ncc2c(=O)oc3ccccc3c21)c1cccc(C)c1
InChIKey: JBFIUQJJBDSLRD-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 375.43, ALogP 3.89, HBA 5, HBD 0, PSA 68.34, QED 0.5
Compound (SMILES): Cc1c(Br)c(=O)oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12
InChIKey: KQAZJQXFNDOORW-CABCVRRESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.33, ALogP 3.05, HBA 6, HBD 0, PSA 81.75, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)no1
InChIKey: PXIDZNHQAZVPHE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.25, ALogP 2.01, HBA 5, HBD 1, PSA 73.59, QED 0.89
Compound (SMILES): CCCC(=O)Nc1sc2c(c1C(=O)OC)C(C(=O)OC)CC2
InChIKey: FFEPOHSPOXJNTB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.39, ALogP 2.48, HBA 6, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): CC(C)COC(=O)NCC12C=CC(O1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C12
InChIKey: GNHMVTNVKQLOBK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.85, ALogP 2.54, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccncc2)cc1
InChIKey: FSBHTNOEVVGRTB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.33, ALogP 2.44, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)n1
InChIKey: QFNGSSPVKXWOFB-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 402.43, ALogP 2.68, HBA 8, HBD 1, PSA 107.73, QED 0.48
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1OC
InChIKey: UIDGDIOJHRMJNV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.4, ALogP 1.9, HBA 5, HBD 2, PSA 72.48, QED 0.82
Compound (SMILES): O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1)NCC1CCCO1
InChIKey: GERYPDLJHCJOSG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.51, ALogP 3.29, HBA 8, HBD 1, PSA 111.64, QED 0.4
Compound (SMILES): O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: MYHGUVBHLVZSTN-BVAGGSTKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 518.58, ALogP 4.55, HBA 5, HBD 1, PSA 62.24, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CN3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIKey: ZLHWFOFDJUOUMH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.47, ALogP 2.67, HBA 8, HBD 2, PSA 92.43, QED 0.64
Compound (SMILES): COc1ccccc1-c1nc(-c2cccc(C)c2)no1
InChIKey: OQWLLCHAISGPKT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.3, ALogP 3.72, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1
InChIKey: NTJDRAHDUUWXKY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 527.91, ALogP 4.78, HBA 5, HBD 1, PSA 109.62, QED 0.33
Compound (SMILES): COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CSc1nnc(N)s1
InChIKey: GPAKPHPOVJJALK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.55, ALogP 0.88, HBA 10, HBD 2, PSA 136.74, QED 0.59
Compound (SMILES): COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2
InChIKey: HSMYSPQKLCGUNK-DTQAZKPQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.5, ALogP 5.13, HBA 6, HBD 2, PSA 81.07, QED 0.38