lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: AYNKXYIBBKUWCC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 339.46, ALogP 2.83, HBA 3, HBD 3, PSA 87.3, QED 0.77
Compound (SMILES): COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)c2onc(C(N)=O)c2N)cc1
InChIKey: HEWOQMMQPNDFGI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.45, ALogP 1.07, HBA 7, HBD 3, PSA 153.78, QED 0.58
Compound (SMILES): O=C(O)c1c[nH]nc1-n1cnnn1
InChIKey: QRWRAPLZMIQPNY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 180.13, ALogP -0.92, HBA 6, HBD 2, PSA 109.58, QED 0.62
Compound (SMILES): Cc1noc(C)c1C(=O)NCCCc1ccccc1
InChIKey: IMDZNKVPALSKFI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.32, ALogP 2.65, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): CCC(C)c1ccc2oc(-c3ccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)cc3)nc2c1
InChIKey: NLYNSMYOEMBILH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.53, ALogP 3.39, HBA 9, HBD 1, PSA 116.95, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2cc3ccccc3nc2C1CO
InChIKey: HMLJGIJWOKYLQH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 300.36, ALogP 3.02, HBA 4, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): Oc1cc(CSc2nnnn2-c2ccccc2)nc(Nc2ccc(F)cc2)n1
InChIKey: SZCZQRMTFOINOL-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 395.42, ALogP 3.33, HBA 9, HBD 2, PSA 101.64, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: PLAPMLGJVGLZOV-YWFAZRBLSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.38, ALogP -0.2, HBA 11, HBD 8, PSA 201.28, QED 0.25
Compound (SMILES): CCOc1cc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCCCC2)ccc1O
InChIKey: YSBZLAHMJTXWGK-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 438.57, ALogP 5.25, HBA 5, HBD 2, PSA 82.36, QED 0.67
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1
InChIKey: ORXCRELKLXMEQX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.41, ALogP 1.71, HBA 5, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O
InChIKey: VMEDTSNKTYMQLG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 9354.86 nM (pChEMBL 5.03000020980835)
Descriptors: MW 435.87, ALogP 4.65, HBA 6, HBD 3, PSA 104.57, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIKey: BHZWQJFXFWHKQR-FQEVSTJZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 521, ALogP 2.3, HBA 6, HBD 3, PSA 137.67, QED 0.37
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2
InChIKey: UAPMDEQUIQRJJS-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 344.39, ALogP 2.31, HBA 5, HBD 2, PSA 60.98, QED 0.83
Compound (SMILES): CCCCC(=O)Nc1cc2nn(-c3ccc(OC)cc3)nc2cc1C
InChIKey: BHSSPHZDHLPGMM-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 338.41, ALogP 3.87, HBA 5, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2cccc([N+](=O)[O-])c2)Nc2nc3ccccc3n21
InChIKey: WPGNVRCXQYUTIU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.45, ALogP 4.98, HBA 6, HBD 2, PSA 102.09, QED 0.35
Compound (SMILES): Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N4CCCCC4C)nnc23)cc1
InChIKey: BUPJRUNUOCXYSO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.59, ALogP 3.89, HBA 7, HBD 0, PSA 72.5, QED 0.42
Compound (SMILES): O=c1cc(COc2ncnc3c(Cl)cc(Cl)cc23)nc2sccn12
InChIKey: QMSBGRMIUYUUIW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 379.23, ALogP 3.59, HBA 7, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CN(C(=O)CC1C(=O)NCCN1Cc1ccc2ccccc2c1)C1CCOCC1
InChIKey: NNGSDVQEZOQMPK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.5, ALogP 2.17, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): COc1cc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc(OC)c1O
InChIKey: JIJUNVBLNUUGJC-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 417.47, ALogP 4.57, HBA 7, HBD 3, PSA 96.73, QED 0.42
Compound (SMILES): CCOC(=O)C(NC(C)=O)(Nc1ccc(F)cc1)C(F)(F)F
InChIKey: VDIPNGWREPJZLR-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 322.26, ALogP 2.2, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): CN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21
InChIKey: HFACEIXXPMCFNE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.5, ALogP 3.41, HBA 5, HBD 0, PSA 59.08, QED 0.72
Compound (SMILES): CCCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1ccccc1OC
InChIKey: NYYXBLJDNIPIHR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.57, ALogP 3.51, HBA 8, HBD 1, PSA 115.38, QED 0.47
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)NCc1ccco1
InChIKey: LLRXXDULKJYDPZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.44, ALogP 2.93, HBA 7, HBD 2, PSA 97.12, QED 0.47
Compound (SMILES): CCN(CC)CCCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: XXDPHQLIRPYRNB-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 291.42, ALogP 2.79, HBA 4, HBD 1, PSA 41.03, QED 0.83
Compound (SMILES): CCCCCOc1ccc(CSc2n[nH]c(C)n2)cc1
InChIKey: OBWLWVWUWCTMNJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.42, ALogP 3.97, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): CCOC(=O)Nc1nc(C)c(C(=O)N(C)C)s1
InChIKey: UQALRUWBJINAOW-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 257.31, ALogP 1.72, HBA 5, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1
InChIKey: NUYAWHIPYCLUBY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.49, ALogP 1.83, HBA 7, HBD 2, PSA 126.7, QED 0.47
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1CC1CCCO1)Nc1ccccc1Cl
InChIKey: BBPXOAVVBXUIQG-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 429.93, ALogP 3.9, HBA 7, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1
InChIKey: KSEOMXZDMKWJJY-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 351.41, ALogP 2.27, HBA 5, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCCCCCN1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S
InChIKey: GEMOAMFASTVPGD-VBKFSLOCSA-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 371.53, ALogP 4.86, HBA 4, HBD 1, PSA 48.99, QED 0.43
Compound (SMILES): COC(=O)c1cnn2c(O)cc(CCl)nc12
InChIKey: SMKRDNLBYOSHNT-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 241.63, ALogP 0.96, HBA 6, HBD 1, PSA 76.72, QED 0.63
Compound (SMILES): COc1cc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc(OC)c1
InChIKey: UARSTOQQIAQCDK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.51, ALogP 3.22, HBA 4, HBD 1, PSA 36.97, QED 0.81
Compound (SMILES): Cc1cc(Br)ccc1OCC(=O)N1CCCCCC1
InChIKey: KEJQEZJGQURNPW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.23, ALogP 3.54, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)/C(C)=C/C(=O)O
InChIKey: ZNIINPDYRYUJNN-CMDGGOBGSA-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 277.28, ALogP 1.83, HBA 4, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): C/C=C\c1ccc(OC)cc1
InChIKey: RUVINXPYWBROJD-ARJAWSKDSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 148.2, ALogP 2.73, HBA 1, HBD 0, PSA 9.23, QED 0.63
Compound (SMILES): OCC1(CCc2ccccc2)CCN(Cc2cnn(-c3ccc(F)cc3)c2)CC1
InChIKey: GYRWGFWTYHPQHU-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 393.51, ALogP 4.22, HBA 4, HBD 1, PSA 41.29, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(C(=O)CC(C)S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: ZMHSCAXXVNBNGI-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 473.55, ALogP 1.93, HBA 7, HBD 1, PSA 105.25, QED 0.68
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: PGMNGAPZBLXHRN-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 340.42, ALogP 3.48, HBA 4, HBD 1, PSA 62.4, QED 0.87
Compound (SMILES): Nc1nc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n[nH]1
InChIKey: JRFXPBWVPWHKHR-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 373.4, ALogP -0.16, HBA 9, HBD 4, PSA 165.54, QED 0.34
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nnc(-c2ccc(Cl)cc2)o1
InChIKey: NFSONIZEOOZGHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.9, ALogP 3.8, HBA 6, HBD 0, PSA 93.37, QED 0.57
Compound (SMILES): O=C1C(=Cc2ccco2)C(=O)c2ccccc21
InChIKey: IVGUVWKWSGCMLD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.22, ALogP 2.74, HBA 3, HBD 0, PSA 47.28, QED 0.55
Compound (SMILES): Cc1ccc(/C=C/C(=O)CCC(=O)O)cc1
InChIKey: NEAWYNDZYLARBH-VOTSOKGWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.25, ALogP 2.44, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1sc(N)c(C#N)c1C
InChIKey: HNCPUGCSLAOXGJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.33, ALogP 1.99, HBA 4, HBD 1, PSA 70.12, QED 0.87
Compound (SMILES): CCC(C)NC(=O)CCS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: AQNMPAQSLKVQCE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.45, ALogP 0.32, HBA 7, HBD 1, PSA 107.24, QED 0.73
Compound (SMILES): Cc1ccc(SCc2c(C#N)c3ccccc3n2C)cc1
InChIKey: LLZKFUCDAATXRC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.41, ALogP 4.65, HBA 3, HBD 0, PSA 28.72, QED 0.66
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N3CCc4ccccc4C3)sc2n1
InChIKey: XMEVXXUTUWQSDT-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 337.45, ALogP 3.69, HBA 4, HBD 1, PSA 59.22, QED 0.74
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)c1ccc(Cl)cc1
InChIKey: KXKJYOGUPLQEES-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.56, ALogP 3.09, HBA 4, HBD 0, PSA 51.96, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1N1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: ZUTNAGBPVPAWSD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 317.3, ALogP 3.34, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2ccc(C)cc2)cc1C
InChIKey: RVUSCVIZHAPWST-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.59, ALogP 4, HBA 6, HBD 1, PSA 79.31, QED 0.55
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CSc1cccc[n+]1[O-]
InChIKey: ZCQHEYXYUBHMKG-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 44728.88 nM (pChEMBL 4.349999904632568)
Descriptors: MW 316.43, ALogP 2.55, HBA 3, HBD 1, PSA 56.04, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(N/C=C\c2nnnn2-c2ccc(Br)cc2)no1
InChIKey: RDXAJBFDEKBWFD-HJWRWDBZSA-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 389.26, ALogP 3.79, HBA 7, HBD 1, PSA 81.66, QED 0.73
Compound (SMILES): FC(F)(F)Sc1ccc(NC(S)=NCc2ccccc2)cc1
InChIKey: MGDTXWSHNLRQJC-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 342.41, ALogP 5.2, HBA 2, HBD 2, PSA 24.39, QED 0.35
Compound (SMILES): Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIKey: CJKUIBSGANFJTJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.41, ALogP 3.01, HBA 5, HBD 1, PSA 106.38, QED 0.63
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1O)NCc1ccco1
InChIKey: DFOLPCGIIWIRME-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 321.38, ALogP 3.82, HBA 3, HBD 2, PSA 62.47, QED 0.73
Compound (SMILES): O=C(NCCCCc1ccccc1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: LHEMOYUUPKUNPW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.41, ALogP 3.23, HBA 5, HBD 1, PSA 93.83, QED 0.44
Compound (SMILES): Cc1ccc(C2CC(=O)NC(SCC(=O)Nc3nccs3)=C2C#N)cc1
InChIKey: LOQIRQHGJVGIEL-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 384.49, ALogP 3.16, HBA 6, HBD 2, PSA 94.88, QED 0.83
Compound (SMILES): O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1
InChIKey: GOVPZEAQRYNQLF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.41, ALogP 3.07, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): NNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIKey: RNHZQACRAPQNPV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.8, ALogP 2.15, HBA 5, HBD 4, PSA 129.97, QED 0.23
Compound (SMILES): CSc1ccc(/C=C/C(=O)OCC(=O)NC(C)C)cc1
InChIKey: BQYSNBWMUKKIAM-RMKNXTFCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.39, ALogP 2.49, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): O=C(c1ccco1)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: PTDOIMLOIFBWKR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.39, ALogP 4.11, HBA 7, HBD 0, PSA 74.06, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIKey: HFQAHTHCTMCOSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 286.33, ALogP 3.2, HBA 4, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): Cn1c(NC(=O)c2ccc(Cl)cc2)c(-c2ccccn2)c(=O)c2ccccc21
InChIKey: CZWMBSOAHJLEGK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.84, ALogP 4.51, HBA 4, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIKey: DESUJIPNPKAJKI-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 445.59, ALogP 3.07, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): S=C(NCc1ccc(Cl)cc1Cl)Nc1ccccc1
InChIKey: UZZSBHPQFNQHIB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.24, ALogP 4.48, HBA 1, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): CCOC(=O)Cn1c(=O)n(C2CCCC2)c(=O)c2ccccc21
InChIKey: VRPPTTPHXRRAOW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.36, ALogP 1.84, HBA 6, HBD 0, PSA 70.3, QED 0.81
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(CC(=O)Nc4ccccc4C)cnc32)c1
InChIKey: HAYJYYDWVWVRIT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.4, ALogP 1.93, HBA 8, HBD 1, PSA 103.93, QED 0.56
Compound (SMILES): CC(C)OC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
InChIKey: JQGRFEXKKGQFJN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.37, ALogP 2.88, HBA 7, HBD 0, PSA 81.44, QED 0.63
Compound (SMILES): COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1
InChIKey: LICUOVREAZZIPP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.51, ALogP 2.89, HBA 9, HBD 0, PSA 83.52, QED 0.44
Compound (SMILES): CCCC(CCC(=O)NC1CCCCC1)C(=O)O
InChIKey: DECNCJAZQXURMI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.36, ALogP 2.72, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Fc1ccc(C2CCCN2Cc2nc(-c3cnccn3)no2)cc1
InChIKey: GTKOVSFMNDHKMS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.35, ALogP 3, HBA 6, HBD 0, PSA 67.94, QED 0.73
Compound (SMILES): Fc1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: PCLWAFVRAWUFRN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.39, ALogP 3.63, HBA 2, HBD 1, PSA 22.27, QED 0.8
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Oc3cccc(C(=O)O)c3)cc2)cc1
InChIKey: RNEFMYPTVKJMIA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.42, ALogP 3.99, HBA 5, HBD 2, PSA 101.93, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)c2sc3nsc(C)c3c2N)cc1
InChIKey: OCRAUJFBMZFGBG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.4, ALogP 3.79, HBA 5, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(S)=NCC3CCCO3)CC2)cc1
InChIKey: IIVFJKDZRRBGGY-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.5, ALogP 3.05, HBA 4, HBD 1, PSA 51.13, QED 0.38
Compound (SMILES): C=CCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: BYDCIBXURIFARK-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 356.45, ALogP 2.33, HBA 6, HBD 1, PSA 72.68, QED 0.4
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2)c1
InChIKey: ZYNJSOMXGMGFLA-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 311.38, ALogP 4, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1ccc2c3c(cccc13)CC2
InChIKey: JFSJYDQLBVISRP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.42, ALogP 5.11, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): Cc1ccccc1N=C(S)N(CCN1CCOCC1)Cc1ccccc1F
InChIKey: JGQPGTLVZZKNQJ-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 387.52, ALogP 3.89, HBA 3, HBD 1, PSA 28.07, QED 0.46
Compound (SMILES): CN(C)C(=O)CSc1nnc(-c2cnccn2)n1C
InChIKey: DDNPSTFFIOELDQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 278.34, ALogP 0.45, HBA 7, HBD 0, PSA 76.8, QED 0.76
Compound (SMILES): COc1ccc2nc(O)c(CNc3ccccc3OC)cc2c1
InChIKey: AOPRRISLVAEQGE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.35, ALogP 3.57, HBA 5, HBD 2, PSA 63.61, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1
InChIKey: QNJYDOHYKHNQJM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.45, ALogP 2.01, HBA 5, HBD 1, PSA 88.85, QED 0.83
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)C1
InChIKey: IPIHGFQZZHDFIH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.47, ALogP 3.47, HBA 2, HBD 1, PSA 53.17, QED 0.92
Compound (SMILES): CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)CC1
InChIKey: MXMPJJPDNWXFMD-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 440.5, ALogP 2.59, HBA 9, HBD 0, PSA 114.64, QED 0.57
Compound (SMILES): O=C(CCC1CCCC1)Nc1ccon1
InChIKey: RHWSWQMJYVSUMK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 208.26, ALogP 2.58, HBA 3, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): CCCCN(C(S)=Nc1cccc(SC)c1)C1CCN(C(C)=O)CC1
InChIKey: RSQRQHYLMQEFJB-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 379.6, ALogP 4.44, HBA 3, HBD 1, PSA 35.91, QED 0.34
Compound (SMILES): O=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/NNc1ccccc1
InChIKey: NLIZMFPQZIQLFL-DTQAZKPQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.48, ALogP 2.62, HBA 5, HBD 3, PSA 73.47, QED 0.24
Compound (SMILES): NC(=O)[C@H]1CC[C@@H](NC(=O)OCc2ccccc2)CC1
InChIKey: UPKLACXLVPIPPB-BETUJISGSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 276.34, ALogP 1.96, HBA 3, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): CC1(C(=O)O)CCC(C(=O)NNC(=O)c2ccccc2O)C1(C)C
InChIKey: OWDOGELISLBSCC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.37, ALogP 1.68, HBA 4, HBD 4, PSA 115.73, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(N4CCCC4)c4c(c3c2N)CC(C)(C)OC4)cc1
InChIKey: ADVGWCDPJBUFAT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.58, ALogP 4.59, HBA 7, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2nc[nH]n2)cc1
InChIKey: SKHVHBIPPOBPCZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.3, ALogP 2.09, HBA 4, HBD 2, PSA 79.9, QED 0.86
Compound (SMILES): O=C(c1ccccc1OCc1ccccc1Br)N1CCN(c2ncccn2)CC1
InChIKey: OBSNIISSPCGHGL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.34, ALogP 3.78, HBA 5, HBD 0, PSA 58.56, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)cc1
InChIKey: REDXCVKOQFZGCZ-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 351.48, ALogP 5.06, HBA 4, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): Cc1cc(C)c2nc(N3CCCC(C(=O)N4CCC(C(N)=O)CC4)C3)sc2c1
InChIKey: CFBWPCXTSGUHNR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.55, ALogP 2.85, HBA 5, HBD 1, PSA 79.53, QED 0.86