lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)n1
InChIKey: PJOAXYKGWZLCKO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.28, ALogP -0.24, HBA 7, HBD 1, PSA 90.5, QED 0.66
Compound (SMILES): Cc1nc2ccn(Cc3cccnc3)c(=O)c2cc1C(=O)N1CCN(c2ccccc2F)CC1
InChIKey: YLSCBXYLGQPLLE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 457.51, ALogP 3.25, HBA 6, HBD 0, PSA 71.33, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2oc(C)c3c(C)nnc(O)c23)ccc1OC(F)F
InChIKey: MZJZUHDVHNTLIX-FNORWQNLSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.39, ALogP 3.35, HBA 9, HBD 2, PSA 133.01, QED 0.38
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: SNPPCSIYVHPCCW-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 406.83, ALogP 3.15, HBA 6, HBD 1, PSA 108.93, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)cc1
InChIKey: KTDSBRFSTWEBIN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.49, ALogP 2.95, HBA 5, HBD 0, PSA 66.65, QED 0.69
Compound (SMILES): COc1ccc(CN(CCC#N)C(=S)NC(=O)c2ccccc2)cc1
InChIKey: VLJDUYMLWQZMGR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.45, ALogP 3.13, HBA 4, HBD 1, PSA 65.36, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: RIOKGPARXLBLEE-RMKNXTFCSA-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 446.48, ALogP 2.17, HBA 7, HBD 1, PSA 111.24, QED 0.51
Compound (SMILES): CC1CCN(c2ccc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2[N+](=O)[O-])CC1
InChIKey: QVBAQHGBYLROFX-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9987 nM (pChEMBL 5)
Descriptors: MW 463.47, ALogP 3.03, HBA 7, HBD 3, PSA 167.15, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)C2c2ccc(N(C)C)cc2)cc1
InChIKey: BUOCOYLLPODLCO-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 413.52, ALogP 4.36, HBA 3, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CC=CCC2C(=O)O)c1
InChIKey: JKNZNZPXDDOWOY-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 18560 nM (pChEMBL 4.730000019073486)
Descriptors: MW 273.33, ALogP 2.91, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: DISBFDYIBYWYJZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 245.23, ALogP 1.29, HBA 4, HBD 0, PSA 63.68, QED 0.59
Compound (SMILES): O=C(CSc1nncn1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: MZNVSXLTJHAJGB-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 379.27, ALogP 4.3, HBA 5, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)cc1[N+](=O)[O-]
InChIKey: DCASAJHKWBVVMV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.54, ALogP 4.36, HBA 6, HBD 2, PSA 96.74, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3cc2OC)cc1OC
InChIKey: CVEHNQOUYGCTGX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.38, ALogP 4.12, HBA 4, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): COc1ccc(OC)c(CNC(=O)CCN2C(=O)COc3ccccc32)c1
InChIKey: WRPSRZLNZDKEBW-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 370.41, ALogP 2.14, HBA 5, HBD 1, PSA 77.1, QED 0.81
Compound (SMILES): COc1ccc(-c2nc(C=O)cs2)cc1
InChIKey: YZUAAQCBGVFCRK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 219.26, ALogP 2.63, HBA 4, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c1ncn(CCN3CCCC3)c(=O)c1n2C
InChIKey: MJOQUPBJAFHXSW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 1.99, HBA 6, HBD 0, PSA 52.29, QED 0.74
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)COc3ccccc3F)CC2)c(F)c1
InChIKey: QQGODVKWYWTJIR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.39, ALogP 2.9, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): NC(=O)COc1c(-c2ccc(Br)o2)oc2ccccc2c1=O
InChIKey: KGIGMCONNWRUGX-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 364.15, ALogP 2.68, HBA 5, HBD 1, PSA 95.67, QED 0.77
Compound (SMILES): Cc1ccc(-c2cnc(-c3ccncc3)o2)cc1
InChIKey: DKOMHWUGLNQZPW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.27, ALogP 3.71, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): O=C(O)CC1OCC=C2CN3CCC45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=NC4C1C2CC35
InChIKey: XUFZCDNDAPCEKP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.41, ALogP 0.88, HBA 8, HBD 2, PSA 142.57, QED 0.29
Compound (SMILES): NC(=NOC(=O)CCC1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: TZZSRMGVRJRGPX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.36, ALogP 3.12, HBA 5, HBD 1, PSA 107.82, QED 0.28
Compound (SMILES): O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCCCN1CCOCC1
InChIKey: KKQOXIOQUVUUIJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.38, ALogP 1.89, HBA 5, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): Cc1ccc(Cl)cc1N1C(=O)CC(C)(C)CC1=O
InChIKey: CRFBVWPRZYQREK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.74, ALogP 3.33, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): NC1=C(c2nc(-c3ccc(F)cc3)cs2)C(=O)CN1Cc1ccc(Cl)cc1
InChIKey: VZQCYMBWOKZKBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 399.88, ALogP 4.31, HBA 5, HBD 1, PSA 59.22, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1
InChIKey: AJGOXCJYTGXLPC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.48, ALogP 5.06, HBA 4, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1c2ccccc2S(=O)(=O)c2ccccc21
InChIKey: FLAVCMBHYMHMHK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.9, ALogP 4.27, HBA 5, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2CCCCC2)cc1
InChIKey: ZHLRFJBSIJISEG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.43, ALogP 0.48, HBA 4, HBD 2, PSA 92.5, QED 0.8
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc[nH]n2)cc1
InChIKey: YPPNRHUDHGTUCZ-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.34, ALogP 1.93, HBA 5, HBD 2, PSA 79.9, QED 0.79
Compound (SMILES): O=C(c1ccc(Cl)cc1)n1c(S)nnc1NCc1ccccc1
InChIKey: OHQOPWVMOVQLSE-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 344.83, ALogP 3.52, HBA 6, HBD 2, PSA 59.81, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)cc1
InChIKey: ABYNBCNJVIBURA-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 425.5, ALogP 4.38, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]
InChIKey: DUBNHZYBDBBJHD-UHFFFAOYSA-L
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 121.23, ALogP 0.76, HBA 1, HBD 1, PSA 3.24, QED 0.37
Compound (SMILES): O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)NCc1cccs1
InChIKey: GOUOQRYVDWBIQR-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 349.44, ALogP 1.91, HBA 6, HBD 2, PSA 83.96, QED 0.71
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1
InChIKey: QOOKXPHENYJYSD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 436.58, ALogP 4.73, HBA 6, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): O=C(Cn1ccc([N+](=O)[O-])n1)NCc1cccs1
InChIKey: IRKAKZBAFKREEH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.28, ALogP 1.17, HBA 6, HBD 1, PSA 90.06, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)OC(C)CN2CCOCC2)cc1.Cl
InChIKey: OCXYSRVLWRRDJO-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 263.34, ALogP 1.87, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COC(=O)c1cccnc1N=C(S)NC(C)C
InChIKey: YDRJSNDZICPDEO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 253.33, ALogP 1.78, HBA 4, HBD 2, PSA 63.58, QED 0.37
Compound (SMILES): Nc1nnc(CSCc2ccc(F)cc2)s1
InChIKey: RVDXIJIAKMLTCW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.34, ALogP 2.69, HBA 5, HBD 1, PSA 51.8, QED 0.91
Compound (SMILES): CC(COc1ccc(C(C)C)cc1)NC(=O)c1ccc(Br)o1
InChIKey: ORCIUKOCHWNMAJ-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 366.26, ALogP 4.36, HBA 3, HBD 1, PSA 51.47, QED 0.83
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc(OCC)c([N+](=O)[O-])c1
InChIKey: MPXLTIJOAZNGBC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.34, ALogP 3.64, HBA 5, HBD 1, PSA 90.7, QED 0.62
Compound (SMILES): Cc1cc(C)c(C)c(OCC(=O)NCCN(C)C)c1
InChIKey: QPDZOBBSJNYIBW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.37, ALogP 1.67, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Oc1ccc(CN2CCCCC2)c2cccnc12
InChIKey: LZFBSWZQNARANH-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 242.32, ALogP 2.93, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): N#CCCN(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F
InChIKey: RQNZPWRUWGTZPF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.55, ALogP 2.96, HBA 5, HBD 1, PSA 85.67, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCC(=O)NC2CC2)cc1
InChIKey: PUTKRLRZDLBBIJ-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 297.38, ALogP -0.26, HBA 4, HBD 3, PSA 101.29, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2cccc(F)c2)cc1
InChIKey: XAPSHNNUKFNVGA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.42, ALogP 4.74, HBA 5, HBD 1, PSA 88.43, QED 0.46
Compound (SMILES): CCc1nc(C)c(CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)[nH]1
InChIKey: PJNIZAZDWHCMSB-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 353.39, ALogP 3.02, HBA 4, HBD 1, PSA 48.05, QED 0.92
Compound (SMILES): CCC(=O)N1c2ccccc2CC1C(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: NJKUFLPGFKNJNE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.46, ALogP 2.73, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N(C)C3CCCCC3)=C2)cc1
InChIKey: YVJLUMXARODNNJ-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 375.49, ALogP 2.65, HBA 3, HBD 0, PSA 70.05, QED 0.82
Compound (SMILES): CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: JAOLDHYWJNAAAH-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 376.48, ALogP 2.06, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CSCCC(NC(=O)c1ccco1)C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1
InChIKey: MHFRRFRASORURA-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 439.53, ALogP 2.22, HBA 7, HBD 3, PSA 126.74, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)OC1CCC2CC1CCC2OC(=O)Nc1ccccc1
InChIKey: ZDOATINBKFYDSR-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 394.47, ALogP 5.43, HBA 4, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12
InChIKey: WHWMBRCCLUDFRJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 498.92, ALogP 3.78, HBA 6, HBD 4, PSA 141.86, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cccs2)cc1
InChIKey: OQBFRSVAQKNPAW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.31, ALogP 3.1, HBA 4, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): Cc1ccc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: PYKKINWQNKDMGG-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.92, ALogP 5.12, HBA 5, HBD 0, PSA 53.35, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc3c4ccccc4c(C)nn23)c1
InChIKey: AEEYUUOMKSZOEL-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 317.35, ALogP 3.21, HBA 5, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): CCCCNC(=O)OCCNC(=O)NC
InChIKey: RUILNTBSGCCSEH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 217.27, ALogP 0.44, HBA 3, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): Br.CCN(CC)CCn1c(=N)n(CC(=O)c2ccc(C)cc2)c2ccccc21
InChIKey: BSIYEUZTOQSGMO-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 364.49, ALogP 3.46, HBA 5, HBD 1, PSA 54.02, QED 0.62
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN=C1SCc1ccccc1
InChIKey: DUHFANRVVXMVFU-UHFFFAOYSA-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 = 2511886.4 nM (pChEMBL 2.5999999046325684)
Descriptors: MW 355.42, ALogP 3.27, HBA 5, HBD 0, PSA 75.81, QED 0.61
Compound (SMILES): CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2c(C)nc(O)nc2O)C1
InChIKey: ALMFKUDQRLYYHG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.49, ALogP 1.63, HBA 8, HBD 3, PSA 141.95, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)c(C)c1
InChIKey: WLTPLGGUVXWLTJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 413.53, ALogP 5.07, HBA 5, HBD 1, PSA 55.09, QED 0.46
Compound (SMILES): COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: IDBVFMQNTZKERH-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 486.62, ALogP 4.03, HBA 7, HBD 0, PSA 76.15, QED 0.49
Compound (SMILES): COc1ccccc1CNC(=O)CCCN1C(=O)CCn2nc(-c3cn(C)c4ccccc34)cc21
InChIKey: UQWCJULAEYAKSZ-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 471.56, ALogP 3.88, HBA 6, HBD 1, PSA 81.39, QED 0.42
Compound (SMILES): COc1cc(C(=O)NCCNC(=O)c2cc(OC)c(C)c(OC)c2)cc(OC)c1C
InChIKey: QRECKOWMQOPNTG-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.47, ALogP 2.5, HBA 6, HBD 2, PSA 95.12, QED 0.61
Compound (SMILES): S=C(NCC1CCCCC1)Nc1cccnc1
InChIKey: WPJMQPDQKNHQOS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.38, ALogP 2.95, HBA 2, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)N1CCCc2ccccc21
InChIKey: FWVFRJMUFAPRGB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.86, ALogP 4.44, HBA 5, HBD 0, PSA 72.64, QED 0.59
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)C2CC2)cn1
InChIKey: KUPIVLVWGJMWLV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.3, ALogP 2.17, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(F)cc2)c(=O)n(C)c1=O
InChIKey: GOAVWQYZTVDZMN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.37, ALogP 0.96, HBA 8, HBD 1, PSA 113.39, QED 0.59
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)NC1CC1
InChIKey: MVNXOMHBQUTVKY-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 228.65, ALogP 2.76, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1
InChIKey: VYIRVAXUEZSDNC-RDJLEWNRSA-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 584.89, ALogP 9.81, HBA 3, HBD 2, PSA 57.53, QED 0.19
Compound (SMILES): COCCn1c(Cc2ccccc2)nnc1SCc1nc(O)c2ccccc2n1
InChIKey: FENQYRYNNIMBPR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 407.5, ALogP 3.46, HBA 8, HBD 1, PSA 85.95, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)NC(Nc1cccc2ccccc12)C(Cl)(Cl)Cl
InChIKey: INXGQZGQVLGBLJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.73, ALogP 5.31, HBA 2, HBD 2, PSA 41.13, QED 0.44
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc3c[nH]nc3c2)C(=O)c2ccccc21
InChIKey: NYOUWELKHWCYQM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.74, ALogP 3.5, HBA 4, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: MGHRGGHCCMMDND-ONEGZZNKSA-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 370.48, ALogP 2.72, HBA 6, HBD 1, PSA 72.68, QED 0.39
Compound (SMILES): CCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: ZGZCDLPPASRPHK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.39, ALogP 2.05, HBA 6, HBD 1, PSA 88.85, QED 0.66
Compound (SMILES): CSCCC1NC2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12
InChIKey: TYLRUVIEZBZHEU-WZHMAMEKSA-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 433.96, ALogP 2.76, HBA 5, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccccn1
InChIKey: GCCHPMMXBOYGLA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.22, ALogP 3.86, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cl.FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCCl)CC1)c1ccccc1S2
InChIKey: KGXTXMNKUAOQHG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.98, ALogP 5.55, HBA 4, HBD 0, PSA 9.72, QED 0.53
Compound (SMILES): O=C(Nc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1)OCc1ccccc1
InChIKey: YSFSBMBNNHAGMN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.45, ALogP 5, HBA 7, HBD 3, PSA 101.06, QED 0.48
Compound (SMILES): CC(C)c1ccc(-c2nnn(CCC#N)n2)cc1
InChIKey: RWCZHIQXMLCAJC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 241.3, ALogP 2.38, HBA 5, HBD 0, PSA 67.39, QED 0.82
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccc(F)cc3)c2)CC1
InChIKey: CBVISMKUQOMHMG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 587.65, ALogP 3.78, HBA 7, HBD 1, PSA 104.19, QED 0.49
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C)ccc1NC(=O)c1ccco1
InChIKey: DGHNJYFIBSFUOC-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 464.5, ALogP 3.52, HBA 8, HBD 2, PSA 115.46, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(CN(CC)Cc2ccccc2)NC(=O)NC1c1ccc(OC(C)C)cc1
InChIKey: CIRKDOSLJLFKPN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.57, ALogP 4.17, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CNC(=O)c1ccc(OC)c(OC)c1
InChIKey: LAJNRUXAUPQDNB-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 372.38, ALogP 1.86, HBA 6, HBD 2, PSA 102.96, QED 0.72
Compound (SMILES): COc1cccc(-c2cn3nc(C)c(C)nc3n2)c1
InChIKey: TUGABTLPPLKZHC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.29, ALogP 2.42, HBA 5, HBD 0, PSA 52.31, QED 0.7
Compound (SMILES): CCCCC(=O)NN/C=C1\C(=O)NC(=O)N(c2cccc3ccccc23)C1=O
InChIKey: PDLZJRNOSVCZST-NTCAYCPXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.4, ALogP 2.12, HBA 5, HBD 3, PSA 107.61, QED 0.4
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc2C1
InChIKey: LLXWEERKNGYQMJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.32, ALogP 1.68, HBA 5, HBD 0, PSA 81.27, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: ZIMOBRADKHFCIB-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 324.79, ALogP 2.46, HBA 4, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): COc1ccc(Oc2nccc(-c3ccc(F)cc3)c2C#N)cc1
InChIKey: FKTRMFRXCBTNBD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.32, ALogP 4.56, HBA 4, HBD 0, PSA 55.14, QED 0.71
Compound (SMILES): Cc1csc(N(C(=O)c2ccccc2F)c2ccccc2)n1
InChIKey: FZWDMJPYLOYFAW-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 312.37, ALogP 4.57, HBA 3, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CCCN(C(=O)c2c(-c3ccccc3)noc2C)CC1
InChIKey: SUWUGKHKSNTVMT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 470.53, ALogP 4.6, HBA 6, HBD 0, PSA 92.68, QED 0.43
Compound (SMILES): CCC1(CC)Cc2ccccc2C(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)N1
InChIKey: CMJGQSXBSWSDDU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.51, ALogP 4.27, HBA 4, HBD 1, PSA 51.32, QED 0.73