lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)[C@H](N)c1nnc(SCC(=O)Nc2ccc(C)cc2C)o1
InChIKey: HGYVJZXZELOPLP-MHTVFEQDSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.47, ALogP 3.46, HBA 6, HBD 2, PSA 94.04, QED 0.74
Compound (SMILES): O=C(Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1)NCc1ccccc1Br
InChIKey: VUFPYXVPEMJAPG-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 492.42, ALogP 5.68, HBA 2, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc[nH]c(=O)c3c2C)cc1OC
InChIKey: JGIUTPOZMNFQIQ-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 345.38, ALogP 2.56, HBA 6, HBD 2, PSA 93.31, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3ccccc3cc2OC)c1
InChIKey: VKMXQSOHQMSBAR-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 337.38, ALogP 4.12, HBA 4, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): COC(=O)c1cn(NC(=O)C2COc3ccccc3O2)c(=O)c2ccccc12
InChIKey: UWTGCCSAQRNOBN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.36, ALogP 1.7, HBA 7, HBD 1, PSA 95.86, QED 0.7
Compound (SMILES): CCOC(=O)/C=C/C(=O)OCC(=O)Nc1cccc(Cl)c1Cl
InChIKey: XXJJHZPGNLANHZ-VOTSOKGWSA-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 346.17, ALogP 2.59, HBA 5, HBD 1, PSA 81.7, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1cc(Nc2ncnc3sccc23)ccc1C
InChIKey: XJMYGBBUQAIYKB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.43, ALogP 2.65, HBA 6, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): CN(C)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIKey: ZIWKLLLJMCWKCO-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 308.76, ALogP 1.33, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): CCOc1ccc2nc(CN3CCN(Cc4ccsc4)C(CCO)C3)ccc2c1
InChIKey: UEFMQICMWILKST-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 411.57, ALogP 3.76, HBA 6, HBD 1, PSA 48.83, QED 0.61
Compound (SMILES): CCOC(=O)C1CCCN(c2c(NCCCN(C)c3ccccc3)c(=O)c2=O)C1
InChIKey: URWYOJIYVMUXRL-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.49, ALogP 2, HBA 7, HBD 1, PSA 78.95, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Cc2cccc3ccccc23)cc1
InChIKey: WKPCXXCMEFFMCU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli guaB using IMP as substrate incubated for 3 hrs in presence of NAD
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.35, ALogP 4.03, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CCc1ccc(NC(=O)N2CCN(c3nnc(C)c4c(C)n(-c5ccc(Cl)cc5)nc34)CC2)cc1
InChIKey: NWBFKLIMERXVBG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.01, ALogP 5, HBA 6, HBD 1, PSA 79.18, QED 0.44
Compound (SMILES): COc1ccc(C(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: ALKHTRVLZRZLAZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.42, ALogP 3.06, HBA 5, HBD 0, PSA 69.67, QED 0.72
Compound (SMILES): CCOc1ccccc1N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: YCWAJADYBSNMAU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.66, HBA 5, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(NC(S)=NCCc2ccccn2)cc1
InChIKey: MWJWDTJRFYHACU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.47, ALogP 4.32, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): Cc1cc2c(sc3ccccc32)c(C)n1.Cl
InChIKey: CHQALSZTYXWPCF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 213.31, ALogP 4.07, HBA 2, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): CNC(C)CCC=C(C)C.O=C(O)C(O)C(O)C(O)C(O)C(=O)O
InChIKey: HZEDCQLNSYIOTE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1
InChIKey: QFZCXSQSNPMBIJ-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 288.4, ALogP 4.02, HBA 6, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CC(C)CCP(=O)(O)c1ccccc1
InChIKey: GMPNQRWOLIZKFX-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 212.23, ALogP 2.63, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)no1
InChIKey: XPVFNOPBJMHLOQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.2, ALogP 0.73, HBA 7, HBD 1, PSA 116.09, QED 0.63
Compound (SMILES): Cc1[nH]c2ccccc2c1C(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RWRFCOMBTMHJRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.45, ALogP 4.35, HBA 3, HBD 2, PSA 42.5, QED 0.68
Compound (SMILES): COC(=O)c1ccc(CSc2nnc3c(Cl)cc(Cl)cn23)o1
InChIKey: WALKKMRODCYMIX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.21, ALogP 3.71, HBA 7, HBD 0, PSA 69.63, QED 0.52
Compound (SMILES): O=C1CC(c2ccsc2)c2cc3c(cc2N1)OCCO3
InChIKey: VNMFLSUEYXEXKE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.34, ALogP 2.99, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): COCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccncc1
InChIKey: HSGVDKLONXTVIZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.47, ALogP 2.14, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): O=[N+]([O-])C(Cl)(Cl)Cl
InChIKey: LFHISGNCFUNFFM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 164.38, ALogP 1.59, HBA 2, HBD 0, PSA 43.14, QED 0.24
Compound (SMILES): COc1ccccc1CN1CC(C(=O)N2CCOCC2)CCC1=O
InChIKey: NZJBABRMDWNPGF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.4, ALogP 1.29, HBA 4, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): O=C(C1CC1)N1CCN=C1SCc1ccccc1
InChIKey: UDDFRVZYRABJNZ-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 = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 260.36, ALogP 2.53, HBA 3, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)N1c2ccc(F)cc2CCC1C
InChIKey: WRNFCWYETUYKGZ-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 314.36, ALogP 4.21, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1
InChIKey: DXVPEGWXUFKLJD-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 294.4, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(C)OC(=O)CC12CN3CC(CC(=O)OC(C)C)(CN(C1)C(=O)c1ccccc1C3=O)C2=O
InChIKey: FYMPDLNRVDAJHV-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.52, ALogP 1.84, HBA 7, HBD 0, PSA 110.29, QED 0.58
Compound (SMILES): Cc1c(NC(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)c(=O)n(-c2ccccc2)n1C
InChIKey: PXPVSMGQMHBAEB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 526.91, ALogP 5.12, HBA 7, HBD 1, PSA 86.22, QED 0.35
Compound (SMILES): COCCN=C(S)NN=C1CCCCC1
InChIKey: WWAUIHTXCVIFRA-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 229.35, ALogP 1.83, HBA 3, HBD 2, PSA 45.98, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)C2C(=O)N(CCO)C3(C)CC2c2ccccc2O3)cc1
InChIKey: GAZFRBHNVWRJFX-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 396.44, ALogP 2.37, HBA 5, HBD 2, PSA 88.1, QED 0.76
Compound (SMILES): CCOC(=O)c1cn2ccc(C)cc2n1
InChIKey: AVYYNZWWGNNXRW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 204.23, ALogP 1.82, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): CC(C)C1COC(c2cccn2Cc2ccccc2Cl)=N1
InChIKey: PFNJEHBNLBUBKE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.81, ALogP 3.99, HBA 3, HBD 0, PSA 26.52, QED 0.84
Compound (SMILES): CCC(=O)c1ccc(OCC(O)CN2CCOCC2)cc1
InChIKey: OLGRRKKKZVVCNR-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 293.36, ALogP 1.35, HBA 5, HBD 1, PSA 59, QED 0.77
Compound (SMILES): CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1
InChIKey: LHBYINKXIPJKGB-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 444.44, ALogP 4.78, HBA 6, HBD 1, PSA 109.98, QED 0.32
Compound (SMILES): O=c1ncn(-c2ccccc2F)c2ncccc12
InChIKey: IONSTPPNKVJMNN-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 241.22, ALogP 1.92, HBA 4, HBD 0, PSA 47.78, QED 0.65
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)NCCc4cccc(C)c4)c(C)n3n2)c1
InChIKey: MWVHVLIKHCHTDQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 472.59, ALogP 4.63, HBA 6, HBD 1, PSA 77.75, QED 0.38
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1ccc(Cl)cc1
InChIKey: OBYYBOYJAOJUDP-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.93, ALogP 3.59, HBA 4, HBD 2, PSA 74.33, QED 0.6
Compound (SMILES): COc1ccc(CNCC(=O)Nc2ccccc2-n2cccc2)cc1.Cl
InChIKey: HWXBCTJCWFUBFM-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 335.41, ALogP 3.21, HBA 4, HBD 2, PSA 55.29, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(Br)cc2)CC1.O=C(O)C(=O)O
InChIKey: DPZLWFHPULANMP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.28, ALogP 3.78, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccco3)cc2)c1
InChIKey: RJSXHPRSGHSKFN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.43, ALogP 3.02, HBA 5, HBD 2, PSA 97.64, QED 0.65
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cccn(Cc3cccc(C)c3)c2=O)c1
InChIKey: JCEIILPFALHRGJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.41, ALogP 3.66, HBA 4, HBD 1, PSA 68.17, QED 0.71
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NC1CCCC1
InChIKey: MTHYGMBTWPZOCM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.91, ALogP 2.34, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)O)sc2n1
InChIKey: ZAYBTAGWQGMXRC-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 305.4, ALogP 3.24, HBA 5, HBD 1, PSA 66.32, QED 0.92
Compound (SMILES): Cc1cc(NC(=O)c2cccc(F)c2)ncc1NC(=O)c1ccco1
InChIKey: QZSMVYNLYAZMOV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.33, ALogP 3.63, HBA 4, HBD 2, PSA 84.23, QED 0.76
Compound (SMILES): C=CCn1c(C)nnc1SCC(=O)NC1CCCCC1
InChIKey: CHEGYMYYBBKXBX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.42, ALogP 2.31, HBA 5, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)cc1
InChIKey: AUDMNFRPEZPOKT-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 339.4, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): CC(C)COCc1ccc(O)c2ncccc12
InChIKey: MNOCWVILUCHHQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.29, ALogP 3.11, HBA 3, HBD 1, PSA 42.35, QED 0.88
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1
InChIKey: NERYAZZKCCGKIW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.43, ALogP 2.97, HBA 5, HBD 1, PSA 65.26, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N2C3=C(CCCC3)C(=O)NC23CCCCC3)cc1
InChIKey: YYLVPMMZDJCUIW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.45, ALogP 4.06, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=C(CSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1)Nc1nccs1
InChIKey: DJANHYPRDSHXIU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.44, ALogP 2.85, HBA 9, HBD 2, PSA 105.82, QED 0.39
Compound (SMILES): Cc1nc(-c2cccc(F)c2)sc1CCNC(=O)c1ccc(F)c(F)c1
InChIKey: WKZFXDZBRWPEEZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.4, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CC(=O)OC(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: UNEWPABCEADDIA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.4, ALogP 2.78, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nc(C)cs2)c1OC
InChIKey: AQGSSKKGDXPPIK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.55, ALogP 1.82, HBA 7, HBD 1, PSA 84, QED 0.69
Compound (SMILES): CCn1cc(C(=O)NCCCN(CC(C)C)CC(C)C)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
InChIKey: UGJUNHGQKWPMFW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 560.81, ALogP 4.71, HBA 6, HBD 1, PSA 91.72, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2C)C(=O)c2ccccc2[S+]3[O-])cc1
InChIKey: GPCFYDNTYJKKRM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 510.62, ALogP 5.26, HBA 4, HBD 1, PSA 81.7, QED 0.36
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\c3ccccc3OC)S(=O)(=O)C2c2cccc([N+](=O)[O-])c2)cc1
InChIKey: BETYVEVROYAGKR-XQNSMLJCSA-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 494.53, ALogP 4.5, HBA 7, HBD 0, PSA 116.05, QED 0.27
Compound (SMILES): COC(=O)CSc1nc(C2CC2)cc(C(F)(F)F)c1C#N
InChIKey: OEVFMFILPWISDE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.3, ALogP 3.11, HBA 5, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): Cc1ccnc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)n1
InChIKey: KUMNMCKEKMGNPU-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 426.5, ALogP 5.31, HBA 6, HBD 1, PSA 91.81, QED 0.33
Compound (SMILES): Cc1ccc(C(=N)Nc2ccccc2)cc1
InChIKey: QSIUGNVXHQWBEP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 210.28, ALogP 3.43, HBA 1, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CC(n3nc(C)cc3C)C2=O)c1
InChIKey: BYVAJCFCGNOIFP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.36, ALogP 2.62, HBA 4, HBD 0, PSA 55.2, QED 0.8
Compound (SMILES): O=C(NC1c2ccccc2-c2ccccc21)c1ccccc1
InChIKey: GVXZRMUTTMLKIZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 4.19, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc(N)cc(O)n1
InChIKey: LBGMVTYMAWIENW-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 350.4, ALogP 1.86, HBA 8, HBD 3, PSA 131.19, QED 0.31
Compound (SMILES): Cc1cnc(C(=O)OCc2c(C)cc(C(C)(C)C)cc2C)cn1
InChIKey: TXPAYJRDZUJOFU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.41, ALogP 4.06, HBA 4, HBD 0, PSA 52.08, QED 0.8
Compound (SMILES): COc1ccc(C2/C=C\C(c3ccc(OC)cc3)N(Cc3ccc(F)cc3)C(=O)C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: DKLXIDYQCKSYNG-VXPUYCOJSA-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 568.62, ALogP 6.39, HBA 4, HBD 0, PSA 59.08, QED 0.18
Compound (SMILES): CCOc1ccccc1-c1nc(-c2cccc(Br)c2)no1
InChIKey: UTNGDOVABKIONI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.2, ALogP 4.56, HBA 4, HBD 0, PSA 48.15, QED 0.7
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(=O)n(C)c1=O
InChIKey: WFOYSLADRGHXTP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 500.51, ALogP 0.34, HBA 11, HBD 1, PSA 152.16, QED 0.42
Compound (SMILES): COc1ccc(-c2c(O)c(C#N)c(-c3ccccc3)n(-c3ccc(OC)cc3)c2=O)cc1
InChIKey: ULYIZCPCSKJQJN-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 424.46, ALogP 4.77, HBA 6, HBD 1, PSA 84.48, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc3scc(CCNC(=O)c4cccc(Br)c4)n3n2)cc1
InChIKey: HKXXJAUZCFHSLW-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.35, ALogP 4.5, HBA 5, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): Cn1cnc2c(NCc3ccco3)ncnc21
InChIKey: RGMVFYIAYDVJCK-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 229.24, ALogP 1.57, HBA 6, HBD 1, PSA 68.77, QED 0.74
Compound (SMILES): CN(Cc1ccccc1)C(=S)NC(=O)C1CCCCC1
InChIKey: YYKLYVISEGYZJB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.43, ALogP 3.1, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C1CC(N2CCSCC2)C(=O)N1c1ccc(F)cc1
InChIKey: LLMKTDQDFYIJMW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.35, ALogP 1.51, HBA 4, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CN(C)CCn1c(=S)[nH]c2ccc(Cl)cc2c1=O
InChIKey: UJVJNRLICRWZPA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.78, ALogP 2.27, HBA 4, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: JDITUEKLIANXBF-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 477.56, ALogP 3.58, HBA 6, HBD 1, PSA 93.63, QED 0.48
Compound (SMILES): O=C(NC(CO)Cc1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIKey: HYKZHDMASNZUKI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.13, ALogP 1.42, HBA 4, HBD 2, PSA 92.47, QED 0.47
Compound (SMILES): Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChIKey: MPIPASJGOJYODL-SFHVURJKSA-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 416.14, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIKey: INWDNTJIXXOCCG-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 513.48, ALogP 6.27, HBA 2, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccs2)c1
InChIKey: GBZXCRWJNWKZFY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.41, ALogP 2.01, HBA 4, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CCCCP(=O)(O)c1ccccc1
InChIKey: OBQIMLAGVUXZMH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 198.2, ALogP 2.38, HBA 1, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)Nc3cc(C)cc(C)c3)nc3cccnc32)cc1
InChIKey: OZUACQIJNJOBJA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.51, ALogP 4.68, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1/C=C1/NC(=S)NC1=O
InChIKey: UFKNVXBWMBITCM-YRNVUSSQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.34, ALogP 0.91, HBA 4, HBD 2, PSA 73.8, QED 0.63
Compound (SMILES): COc1ccc(CCNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)cc1OC
InChIKey: ZQRJMQSQVBEXAM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.47, ALogP 3.16, HBA 6, HBD 1, PSA 73.97, QED 0.46
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1
InChIKey: QTSHBPBDALBSLB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.44, ALogP 3.3, HBA 8, HBD 0, PSA 100.15, QED 0.25
Compound (SMILES): O=C1/C(=C\c2ccco2)SC(=S)N1C1CCS(=O)(=O)C1
InChIKey: GXKQTSQNBJJWKH-UXBLZVDNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.42, ALogP 1.67, HBA 6, HBD 0, PSA 67.59, QED 0.61
Compound (SMILES): CCCc1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: VMKKMEQKLKBRDS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.75, ALogP 2.58, HBA 6, HBD 1, PSA 76.72, QED 0.8