lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccc(OC)cc3OC)nc2c1
InChIKey: OKROVFJXRLOXJY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.57, ALogP 3.11, HBA 10, HBD 1, PSA 117.98, QED 0.26
Compound (SMILES): CC(C)COc1cccc(C(=O)NC(=S)NCc2cccnc2)c1
InChIKey: VETLJWGBGLRVCE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.45, ALogP 2.92, HBA 4, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12
InChIKey: SLTJVFXKOMINPC-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 300.32, ALogP 2.15, HBA 6, HBD 1, PSA 93.9, QED 0.73
Compound (SMILES): COc1cnc(-c2ccccc2)nc1OC
InChIKey: WEZMXXMSIFOFDN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 216.24, ALogP 2.16, HBA 4, HBD 0, PSA 44.24, QED 0.79
Compound (SMILES): CN(CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C)Cc1ccccc1
InChIKey: MCPNFXFRQZHAHL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.5, ALogP 2.89, HBA 5, HBD 1, PSA 59.27, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Cl)cc1
InChIKey: JRNOQJPYZMIZOV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 334.12, ALogP 5.26, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CNC(SCc1cc2c(cc1Cl)OCO2)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: ZYSDKWCAWCJYGL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.84, ALogP 1.78, HBA 7, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): CSc1nc2nccc(-c3ccc4c(c3)OCO4)n2n1
InChIKey: HBVDSXJNHFDLNX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.32, ALogP 2.24, HBA 7, HBD 0, PSA 61.54, QED 0.67
Compound (SMILES): O=C(NN=C(S)Nc1ccc(Cl)cc1)c1ccccc1OC(F)F
InChIKey: PVXFDMFLZZZFCR-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 371.8, ALogP 3.98, HBA 3, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): COc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)cc1
InChIKey: TVADRGJZOLIJCE-GOIUDQGLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.49, ALogP 3.79, HBA 7, HBD 1, PSA 96.57, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(Cc2cccnc2)CC1.O=C(O)C(=O)O
InChIKey: LURYGMRFRGRUOY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 295.39, ALogP 1.97, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: ZXHYVAYUSQNTFI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 336.35, ALogP 3.04, HBA 5, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl
InChIKey: HDNSDHJKNMJWTB-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 417.68, ALogP 4.38, HBA 5, HBD 1, PSA 77.52, QED 0.71
Compound (SMILES): O=C(NCCCN1CCN(C2CCCCC2)CC1)Nc1ccccc1C(F)(F)F
InChIKey: YMRPEOFBUIDGHV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.5, ALogP 4.17, HBA 3, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccccc1
InChIKey: BHBOHQJWSQQUHG-CMDGGOBGSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.71, ALogP 4.29, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)NCc1cccs1
InChIKey: BZHVCOXKGFTLAZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 373.23, ALogP 2.8, HBA 6, HBD 1, PSA 90.06, QED 0.64
Compound (SMILES): CSc1cccc(NC(=O)CSc2ncccc2C(=O)Oc2cccc([N+](=O)[O-])c2)c1
InChIKey: KPVQRZDFLZJYMI-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 455.52, ALogP 4.66, HBA 8, HBD 1, PSA 111.43, QED 0.17
Compound (SMILES): O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: ZRCULAADVPEVDO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.41, ALogP 1.95, HBA 6, HBD 1, PSA 109.58, QED 0.64
Compound (SMILES): COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: GOWFWFSXCXCLOM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.35, ALogP 2.29, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): O=C(NCc1ccco1)C(c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIKey: PWYDTFXSKZRRGW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.53, ALogP 3.75, HBA 7, HBD 1, PSA 106.4, QED 0.32
Compound (SMILES): CCSC1=NC2(CCCCC2)Nc2sc3c(c21)CCCC3.I
InChIKey: APFKIPGQBVZYCL-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 320.53, ALogP 5.21, HBA 4, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): Cc1cccc(SCC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIKey: BTSHTAJTINCNSU-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 302.36, ALogP 3.63, HBA 4, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): CCc1c(C)nc(N)n2c(SCC(=O)N3CCN(c4ccccc4F)CC3)nnc12
InChIKey: MEZVBYRPAVSNCG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.53, ALogP 2.16, HBA 8, HBD 1, PSA 92.65, QED 0.62
Compound (SMILES): O=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCCCC1
InChIKey: KCTDIHDKJNNSKH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.42, ALogP 4.32, HBA 2, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): Cc1c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)c(=O)n(-c2ccccc2)n1C
InChIKey: YLODKBMOSJRQRM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 409.45, ALogP 3.54, HBA 5, HBD 0, PSA 64.31, QED 0.48
Compound (SMILES): CCOc1ccccc1Oc1c(C)oc2cc(OC(=O)N3CCOCC3)ccc2c1=O
InChIKey: PFKLCTGUQJLWFJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.44, ALogP 4.12, HBA 7, HBD 0, PSA 87.44, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cnccn2)cc1
InChIKey: YBFBEOFKXYLFBP-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 258.28, ALogP 2.52, HBA 4, HBD 2, PSA 76.14, QED 0.88
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1O
InChIKey: BDJVCSWNINLTLF-HWKANZROSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  47110 nM (pChEMBL 4.327000141143799)
Descriptors: MW 369.4, ALogP 0.26, HBA 7, HBD 2, PSA 119, QED 0.55
Compound (SMILES): COc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(CCCn3ccnc3)c(=O)c21
InChIKey: YQJOIICSDOBTGW-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 417.47, ALogP 2.67, HBA 8, HBD 1, PSA 108.09, QED 0.66
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: ASTRUPYRGLUCSI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.45, ALogP 3.49, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1NC(=O)CCl
InChIKey: JODIIXWJOSLNFW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 303.81, ALogP 3.3, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CN(Cc1ccco1)C(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: VYLIUBJIYCDWTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.47, ALogP 2.8, HBA 7, HBD 0, PSA 67.4, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(F)cc3)o2)nc2ccccc12
InChIKey: QNUJPPMEIZVUHQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.32, ALogP 5, HBA 3, HBD 1, PSA 63.33, QED 0.57
Compound (SMILES): COc1ccc(CNC(c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: TVHQVHWADWPAQA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.85, ALogP 5.23, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OC3CCCC3=O)cc12
InChIKey: DKUFZERQVGZAPY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.88, ALogP 4.39, HBA 6, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): O=C(NC1CC1)C1CCCN1C(=O)NC1CCCCC1
InChIKey: UESJQIUZGYHHIC-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 279.38, ALogP 1.77, HBA 2, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)c2ccc(C)s2)sc2c1CCCCC2
InChIKey: KBJYZBPFHZAXLI-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 407.51, ALogP 3.97, HBA 7, HBD 1, PSA 81.7, QED 0.6
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: LQLMKCMWMLAWAH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.42, ALogP 4.41, HBA 3, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1
InChIKey: QICVRXOTRQFQID-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 477.57, ALogP 0.49, HBA 8, HBD 0, PSA 123.91, QED 0.61
Compound (SMILES): Cc1cccc2c(C(=O)N3CCN(c4ccccn4)CC3)cc(-c3cccc(Br)c3)nc12
InChIKey: HFZXNGJLLMICAA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 487.4, ALogP 5.33, HBA 4, HBD 0, PSA 49.33, QED 0.39
Compound (SMILES): COc1cccc(CN(C)C(S)=Nc2cccc(C)c2)c1
InChIKey: BDYNYXINAYHYHG-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 300.43, ALogP 4.05, HBA 2, HBD 1, PSA 24.83, QED 0.52
Compound (SMILES): Cc1cccc(Cn2cnc3c(NS(C)(=O)=O)c(C)c(C)cc32)c1
InChIKey: BBKXRCHPDAVHLF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.45, ALogP 3.38, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1c(NS(=O)(=O)c2cc(NC(=O)CCN3CCCC(C)C3)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: SZIPYDNCIMKNCL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4671.63 nM (pChEMBL 5.329999923706055)
Descriptors: MW 546.09, ALogP 4, HBA 7, HBD 2, PSA 105.44, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2ccccc2)no1
InChIKey: POZPNDPDKFMYES-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.62, ALogP 4.59, HBA 6, HBD 2, PSA 104.54, QED 0.43
Compound (SMILES): CCN(CC)C(=O)/C(NC(=O)c1ccccc1)=C(/Sc1ncccn1)c1ccccc1
InChIKey: LMCYGNHRPLQRFQ-MRCUWXFGSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.55, ALogP 4.24, HBA 5, HBD 1, PSA 75.19, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2sc(C)c(C)c2CN2CCOCC2)cc1
InChIKey: JCIXIFAERWNNHG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.48, ALogP 3.46, HBA 5, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCN3CCCCC3C)o2)c1
InChIKey: UOKROBANECDKOL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.56, ALogP 3.31, HBA 5, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIKey: ZSSNIDDQXDTNTJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 431.29, ALogP 3.67, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)Nc1ccccc1
InChIKey: RGBGXPAVLXGXON-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 451.31, ALogP 5.68, HBA 3, HBD 3, PSA 83.12, QED 0.35
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S
InChIKey: QDWGUMMVADLWCN-YFHOEESVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.39, ALogP 2.24, HBA 5, HBD 2, PSA 86.29, QED 0.66
Compound (SMILES): COc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1
InChIKey: QMMOECYWDSGKOM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.48, ALogP 3.21, HBA 6, HBD 0, PSA 72.22, QED 0.57
Compound (SMILES): COc1cccc(CNc2ncnc3cc(Cl)ccc23)c1
InChIKey: UYOOQSXCESVFKD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.76, ALogP 3.9, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2cccc(OC)c2)cc1
InChIKey: FUIFEEFOQGMHNF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 448.55, ALogP 3.96, HBA 8, HBD 2, PSA 107.95, QED 0.33
Compound (SMILES): COCC(C)NC1=NN=C(c2ccc(NC(C)=O)cc2)CS1
InChIKey: AMGDLCZLNMBXEA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.42, ALogP 2.08, HBA 6, HBD 2, PSA 75.08, QED 0.87
Compound (SMILES): Cc1c(C(c2ccc(Cl)cc2Cl)c2c(O)oc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: NHBXRQRKMMKNMD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 507.37, ALogP 5.78, HBA 6, HBD 1, PSA 77.37, QED 0.33
Compound (SMILES): Cc1ccc(NNC(=O)C(=O)N2CCCCC2)cc1
InChIKey: CASBYPZBKSLVOJ-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 261.32, ALogP 1.45, HBA 3, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): Cc1cccc(NCc2ccccc2O)c1C
InChIKey: LKMUKMVVBSRNDX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.31, ALogP 3.62, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)no1
InChIKey: ZPKACMNZWLAVPH-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 387.32, ALogP 3.96, HBA 6, HBD 1, PSA 85.32, QED 0.58
Compound (SMILES): N#Cc1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CCCC2
InChIKey: URRMPWMUUOMBLF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.51, ALogP 3.81, HBA 7, HBD 1, PSA 83.6, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3cccc(S(N)(=O)=O)c3)nc3ccccc32)cc1
InChIKey: MCQGUUXUHCSZSE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69496 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 452.56, ALogP 3.71, HBA 6, HBD 2, PSA 107.08, QED 0.43
Compound (SMILES): COc1cc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2cccc(OC)c2OC)ccc1-n1cnnn1
InChIKey: XSOCZBAJYYCDFW-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 590.71, ALogP 4.52, HBA 10, HBD 1, PSA 120.7, QED 0.27
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: PRELNDLEHGZOCA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.62, ALogP 3.57, HBA 7, HBD 1, PSA 74.25, QED 0.66
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)NCCc2ccccc2)c(C#N)c1-c1cccs1
InChIKey: SJUCPKDGHIEMPP-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 419.54, ALogP 3.59, HBA 7, HBD 2, PSA 115.59, QED 0.57
Compound (SMILES): O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1cccc2ncccc12
InChIKey: QDVKWSZNLMNYSB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 361.18, ALogP 4.49, HBA 3, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): CCc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: BBAKCWSHKUPKPH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.43, ALogP 0.62, HBA 10, HBD 1, PSA 124.91, QED 0.5
Compound (SMILES): Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIKey: YAMAWEHHRSSRNW-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 452.51, ALogP 4.23, HBA 7, HBD 1, PSA 67.98, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NC2CC2)cc1)N1CCOCC1
InChIKey: KQDWJVTZPYKNEP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.46, ALogP 1.16, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)n1
InChIKey: NWWICVJBMKOJAD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.5, ALogP 4.74, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Oc1ccc(N=Nc2ccccc2-c2nn[nH]n2)c(O)c1
InChIKey: SRUNSHZEEZKOTP-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 282.26, ALogP 2.69, HBA 7, HBD 3, PSA 119.64, QED 0.64
Compound (SMILES): C[N+]1(CC(=O)OC2CCCCCCCCCCC2)CCCC1.[I-]
InChIKey: CIXAWHMSQKFPLZ-UHFFFAOYSA-M
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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 310.5, ALogP 4.44, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): O=C(NCc1cccnc1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIKey: RJLYCJQZOKHVQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.35, ALogP 2.56, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: SARHDPBKBASXBI-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 404.51, ALogP 5.36, HBA 3, HBD 2, PSA 71.19, QED 0.54
Compound (SMILES): Cc1cc(C)cc(OCC(=O)ON=C(N)c2ccccn2)c1
InChIKey: YKNKGVFHELIFEL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.33, ALogP 1.94, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): O=C(c1ccco1)N(CCC(c1ccccc1)c1ccco1)Cc1ccc(F)cc1
InChIKey: OCQPLQXYVHFSCL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.45, ALogP 5.88, HBA 3, HBD 0, PSA 46.59, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccc(OC)cc23)cc1
InChIKey: VUFIYALZHDLLHI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK3 beta Activity Measured in Biochemical System Using Microfluidics - 2046-10_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 376.39, ALogP 2.68, HBA 5, HBD 3, PSA 117.72, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc23)cc1
InChIKey: ZOSMWHAANRLDMS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 502.53, ALogP 3.17, HBA 8, HBD 2, PSA 120.78, QED 0.36
Compound (SMILES): CCN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)Cc1nc(O)c2ccccc2n1
InChIKey: BOJNFYHEDKCWKP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.48, ALogP 1.44, HBA 7, HBD 3, PSA 138.51, QED 0.53
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: CWOTXTPBYYTSAR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.43, ALogP 4.6, HBA 5, HBD 2, PSA 84.3, QED 0.3
Compound (SMILES): COCC(C)NC(=O)c1noc2c1CCc1cc(OC)ccc1-2
InChIKey: VWZJDSZNSVLIET-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.36, ALogP 2.21, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): CCn1c2ccccc2c2cc(C3N=C(N)Nc4nc5ccccc5n43)ccc21
InChIKey: AWIDHKDTBUAXSO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 380.46, ALogP 4.45, HBA 6, HBD 2, PSA 73.16, QED 0.48
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1
InChIKey: AETUHKOKVUAZOM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 332.43, ALogP 2.56, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COc1cc(-n2c(=O)c3ccccc3n(CC(=O)c3ccc(Br)cc3)c2=O)cc(OC)c1OC
InChIKey: XDMAZEMSWLQLSW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 525.36, ALogP 3.82, HBA 8, HBD 0, PSA 88.76, QED 0.34
Compound (SMILES): C[C@@H]1CCC[C@@]2(O[C@H](CCO)C[C@@H](O)[C@@H]2O)O1
InChIKey: ZNKRNBMMTYREOQ-JCIQBVFBSA-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 246.3, ALogP 0.16, HBA 5, HBD 3, PSA 79.15, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(-c2noc3cc(C(F)(F)F)cnc23)cc1
InChIKey: YEQXEBIFBRVPKU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.2, ALogP 3.82, HBA 5, HBD 0, PSA 82.06, QED 0.53
Compound (SMILES): CCOc1ccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: ZMUNDAVSDPQTNP-LFIBNONCSA-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 360.41, ALogP 4.67, HBA 4, HBD 1, PSA 75.11, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OC(=O)C4CCCCC4)c(Cl)cc23)cc1
InChIKey: FNFNFGHMBJQGJY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.87, ALogP 5.61, HBA 5, HBD 0, PSA 65.74, QED 0.32
Compound (SMILES): CCN(CC)C(=O)CC(c1ccc(F)cc1)c1ccc(OC(C)C)cc1
InChIKey: IBTIMVGJHZLNGC-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 357.47, ALogP 5, HBA 2, HBD 0, PSA 29.54, QED 0.67