lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(S)nnc1-c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: KTJHSPNDWFEPTP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 358.85, ALogP 3.28, HBA 6, HBD 1, PSA 52.71, QED 0.56
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1[nH]ncc1Cl
InChIKey: NXBRAMWLCPLPNW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.64, ALogP 2.22, HBA 4, HBD 2, PSA 100.92, QED 0.66
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: XHDZYQWZENEFGZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.47, ALogP 3.09, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCC3(CC2)OCCO3)cc1
InChIKey: TWQJDKDQDQIOGT-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 394.51, ALogP 4.33, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): CCc1nc2nc(C)cc(Nc3cccc(C(F)(F)F)c3)n2n1
InChIKey: ZJMLNGPBBWICAD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim). (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.31, ALogP 3.76, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccco3)ccc12
InChIKey: GAJNSYFOLYIDBY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.38, ALogP 4.53, HBA 5, HBD 2, PSA 81.15, QED 0.57
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c3ccccc3nc-2c1O
InChIKey: MTTFCMZMADXWOI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.52, ALogP 3.82, HBA 8, HBD 2, PSA 106.34, QED 0.24
Compound (SMILES): CCOC(=O)C(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)OCC
InChIKey: GRUQHCUGUXJBLD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.45, ALogP 2.59, HBA 9, HBD 0, PSA 96.2, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1OC
InChIKey: WLZFOHOTRBTTSJ-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 361.4, ALogP 3.79, HBA 6, HBD 0, PSA 71.52, QED 0.7
Compound (SMILES): Cc1ccsc1/C=C1/SC(N2CCOCC2)=NC1=O
InChIKey: KZNUVOHTMZRUNU-DHZHZOJOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.4, ALogP 2.36, HBA 5, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1
InChIKey: UPSLYCUVNKUACH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.54, ALogP 4.65, HBA 7, HBD 3, PSA 116.59, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)C(=O)NCc2ccncc2)c1
InChIKey: HWQYZKGEYMMICH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.3, ALogP 1.35, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): CCn1cc(C(C)NC(=O)COc2ccc(Cl)cc2C)c(C)n1
InChIKey: VFEISYOJYVZMHZ-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 335.84, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.88
Compound (SMILES): Oc1ccc2[nH]c(Cc3ccccc3)nc2c1
InChIKey: IBUGFPGBFUVOCW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.26, ALogP 2.86, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(N=Nc2nn(C)c(C)c2[N+](=O)[O-])cc1
InChIKey: WDERFMIIJYFHQP-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 378.44, ALogP 5.08, HBA 7, HBD 0, PSA 88.92, QED 0.33
Compound (SMILES): CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1cnccn1
InChIKey: CVRJZEXVLMQRJP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2343, AID2344, AID2348, AID2352, AID2356, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488819, AID488822, AID488824, AID488831, AID488833, AID488842, AID488925, AID488935]
Measurement: EC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 384.48, ALogP 3.33, HBA 5, HBD 1, PSA 88.33, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)nc1
InChIKey: PTJUURWRCJARRF-VOTSOKGWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.52, ALogP 3.49, HBA 7, HBD 1, PSA 118.54, QED 0.6
Compound (SMILES): CCc1nnc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1
InChIKey: BZULQYFYDUIGLN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.55, ALogP 3.25, HBA 7, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)c2ccccc2)c1-c1ccccc1
InChIKey: IVJIRIRKJITLCS-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 332.32, ALogP 2.13, HBA 8, HBD 1, PSA 112.72, QED 0.57
Compound (SMILES): CN(C)c1ccccc1C(=O)c1ccccc1N(C)C
InChIKey: YJLQJOKWTHABDK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.36, ALogP 3.05, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Cn2c(C(=O)/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: URNRXQBYTUFKOE-DTQAZKPQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.45, ALogP 5.12, HBA 4, HBD 0, PSA 51.96, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: LEZRECMJLAVILH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.34, ALogP 3.63, HBA 4, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): CC(C)CN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)C1CCS(=O)(=O)C1
InChIKey: RDNOOZGCWVHWPC-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.56, ALogP 1.53, HBA 6, HBD 1, PSA 100.98, QED 0.65
Compound (SMILES): CC1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: LSRQCZCDBRHPHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 210.3, ALogP 1.55, HBA 3, HBD 2, PSA 69.11, QED 0.74
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCCC2)c1
InChIKey: AATFGQMTHPPNTJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.31, ALogP 3.43, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(O)c1cc2c(nc1O)CCCC2
InChIKey: AUVZLBBKIYHBIO-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 193.2, ALogP 1.36, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2cc(Cl)ccc2O)n1C
InChIKey: JQOAAESCIOFUED-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483, ALogP 4.43, HBA 8, HBD 2, PSA 97.86, QED 0.38
Compound (SMILES): c1cnc(NC2CCCCCC2)nc1
InChIKey: DYFJUGGWBNHTMD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 191.28, ALogP 2.61, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)c1C
InChIKey: FDIILZXGDJKVHJ-VGOFMYFVSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  30190 nM (pChEMBL 4.519999980926514)
Descriptors: MW 439.54, ALogP 4.87, HBA 5, HBD 2, PSA 101.3, QED 0.51
Compound (SMILES): COc1ccc2nc(C)c(C(=O)NN)cc2c1
InChIKey: FIBNRQLTJHSITF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 231.25, ALogP 1.16, HBA 4, HBD 2, PSA 77.24, QED 0.46
Compound (SMILES): COc1cc(CNCCc2ccccc2F)ccc1OCc1ccc(Cl)nc1.Cl
InChIKey: OHHHLNUGZYPVKB-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 400.88, ALogP 4.79, HBA 4, HBD 1, PSA 43.38, QED 0.41
Compound (SMILES): CCc1ccc(CN(C)C(=O)CC2C(=O)NCCN2Cc2ccoc2)cc1
InChIKey: GLDFECHXTPUOLT-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 369.46, ALogP 2.19, HBA 4, HBD 1, PSA 65.79, QED 0.81
Compound (SMILES): Cc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)c1
InChIKey: TZNOEKNHTQZISS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.48, ALogP 2.81, HBA 7, HBD 0, PSA 96.18, QED 0.65
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: SSMSRCREMRPYPE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476.6, ALogP 5.46, HBA 6, HBD 0, PSA 41.37, QED 0.35
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccc(F)cc3)nc2C#N)cc1
InChIKey: BRUSNJKVUJBKGT-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 = 9902.01 nM (pChEMBL 5)
Descriptors: MW 367.38, ALogP 3.93, HBA 6, HBD 1, PSA 80.31, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccn1)c1cc(Cl)cc(Cl)c1O
InChIKey: XYDGLNDCTUQBAE-SNAWJCMRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.14, ALogP 3.99, HBA 3, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): COc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1
InChIKey: BNCMEAGMMYNBAL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.36, ALogP 1.98, HBA 6, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): COc1ccc2cnn(-c3ccc(C)cc3)c(=O)c2c1OC
InChIKey: TWPXAUWWMFEOEX-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 296.33, ALogP 2.71, HBA 5, HBD 0, PSA 53.35, QED 0.75
Compound (SMILES): CCCc1ccc(-c2cc(C(=O)NC3=NCCS3)c3ccccc3n2)cc1
InChIKey: KUEYDUWQMUQEIY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.5, ALogP 4.69, HBA 4, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): CCCC(=O)C1=C(Nc2ccccc2O)CC(C)(C)CC1=O
InChIKey: UTPOHXXFQFBJCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.39, ALogP 3.82, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCCC3)cc2)CC1.O=C(O)C(=O)O
InChIKey: PNUBCTADZIQRKQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.5, ALogP 2.14, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1
InChIKey: OSONOOMSGZJDBA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.73, ALogP 4.87, HBA 2, HBD 1, PSA 35.25, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)n3cnnc3S2)cc1
InChIKey: NZANEAPUUVIPHO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 304.33, ALogP 1.43, HBA 7, HBD 1, PSA 86.11, QED 0.92
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: HUEQBQBFEDPHSG-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 = 8841.83 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.48, ALogP 3.79, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2cccs2)C1=O)c1ccco1
InChIKey: AYPOEJRTSKWQHE-XFXZXTDPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.41, ALogP 2.81, HBA 6, HBD 1, PSA 79.62, QED 0.84
Compound (SMILES): O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2
InChIKey: QTKRLZDSHXZXNP-IIYDPXPESA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 17720 nM (pChEMBL 4.75)
Descriptors: MW 292.34, ALogP 3.61, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): c1ccc(Nc2ccc3c4c(cccc24)CC3)cc1
InChIKey: XVVRBGXWPDPMBY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 245.33, ALogP 4.68, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): O=c1c2ccccc2sn1-c1nccs1
InChIKey: VNXHYDLIKDKGJP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 234.31, ALogP 2.51, HBA 5, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCC(O)CNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3
InChIKey: PZXPANFBNIFWHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.51, ALogP 3.56, HBA 7, HBD 2, PSA 75.86, QED 0.72
Compound (SMILES): O=C(NC(=S)NCCc1ccccc1)c1ccco1
InChIKey: VFZZTTWXHNDYHT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.35, ALogP 2.13, HBA 3, HBD 2, PSA 54.27, QED 0.84
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1
InChIKey: OPKSIGCTIQRPTB-VNVABUEJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.53, ALogP 4.29, HBA 5, HBD 1, PSA 66.48, QED 0.43
Compound (SMILES): Fc1ccc2nc(Nc3ccccc3)sc2c1
InChIKey: LPCVVVLTUPKXIU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.29, ALogP 4.18, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)cc1OC
InChIKey: OHDYUTYXXYIQBQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.5, ALogP 2.01, HBA 8, HBD 1, PSA 101.43, QED 0.61
Compound (SMILES): COc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc2ccccc12
InChIKey: KJWGWSGKLQSTJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.44, ALogP 3.9, HBA 5, HBD 1, PSA 65.26, QED 0.58
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)nc2c1
InChIKey: BONPLKUPJWJQMZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.41, ALogP 3.82, HBA 5, HBD 2, PSA 100.92, QED 0.41
Compound (SMILES): Cc1ccc2c(c1C)NC(C)CC2C.Cl
InChIKey: WYYACMZHVQKUGZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 189.3, ALogP 3.61, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)cc1)C1CCN2CC1
InChIKey: POSSWFZBBZCNKG-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 384.89, ALogP 4.03, HBA 5, HBD 1, PSA 69.02, QED 0.81
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c2cc(C)ccc2n1C
InChIKey: VXELVRHJEORZGM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.54, ALogP 3.04, HBA 7, HBD 1, PSA 76.04, QED 0.58
Compound (SMILES): CCc1ccc(NC2=NC(=O)/C(=C/c3ccc(OCC(=O)O)c(OC)c3)S2)cc1
InChIKey: NNJIPHJXQKKQKV-WQRHYEAKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.47, ALogP 3.8, HBA 6, HBD 2, PSA 97.22, QED 0.67
Compound (SMILES): CCOc1ccc2c(c1)OC(c1ccc(C)cc1)(C(F)(F)F)NC2=O
InChIKey: DNNOJTRLPRSEFP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.32, ALogP 3.93, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(C(=O)CSc2ccc(-c3ccc(C)cc3)nn2)cc1
InChIKey: VXRKBLFTZSIQFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.44, ALogP 4.44, HBA 5, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): CCn1c(-c2ccc(N)cc2)nc2ccccc21
InChIKey: IRTDEAMFWIIOHK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.31, ALogP 3.31, HBA 3, HBD 1, PSA 43.84, QED 0.69
Compound (SMILES): CCOc1ccc(C(=O)COc2ccc(NC(C)=O)cc2)cc1
InChIKey: WWZOMRGMHUQGCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.35, ALogP 3.31, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
InChIKey: BPCFSEBMIVLXKW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 432.48, ALogP 4.78, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CCn1cc(Cl)c(C(=O)Nc2ccc(OC)c(OC)c2)n1
InChIKey: CLASNMGCTROMMF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.75, ALogP 2.83, HBA 5, HBD 1, PSA 65.38, QED 0.92
Compound (SMILES): C=CCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)O
InChIKey: MVWIPZLDZGAODL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.41, ALogP 3.2, HBA 5, HBD 2, PSA 92.43, QED 0.59
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1C1Nc2ccccc2-n2cccc21
InChIKey: TWIGDZGBHDQKOR-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 331.2, ALogP 5, HBA 3, HBD 2, PSA 37.19, QED 0.66
Compound (SMILES): Cc1ccc(OCCCCn2ccnc2)c([N+](=O)[O-])c1
InChIKey: LHVHOJILFZETBG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.31, ALogP 2.96, HBA 5, HBD 0, PSA 70.19, QED 0.44
Compound (SMILES): CN(C)CCN/C=C1/C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21
InChIKey: GGKNFWDEBJGUQU-LDADJPATSA-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 393.44, ALogP 2.09, HBA 6, HBD 1, PSA 71.11, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCCC3=O
InChIKey: ITWUGZSJDMBOPH-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 199.25, ALogP 3, HBA 1, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): O=C(CCn1cnc2ccccc2c1=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: RASQLSXSMJLKJJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.34, ALogP 4.31, HBA 6, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): C=C(C)CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: ZEHIERPRNLXUDX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.41, ALogP 2.84, HBA 5, HBD 1, PSA 76.07, QED 0.64
Compound (SMILES): Cc1ccccc1Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O
InChIKey: HUAFITKUNHRAHW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.37, ALogP 2.53, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CC3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@@H]2C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: CXJSWAJWSJFGBK-NQUIPPIDSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  16800 nM (pChEMBL 4.775000095367432)
Descriptors: MW 676.69, ALogP 5.24, HBA 9, HBD 2, PSA 200.37, QED 0.17
Compound (SMILES): Cc1cccc2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc(-c3cccc(Br)c3)nc12
InChIKey: UIQFBSZKGJMVGL-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 504.38, ALogP 5.16, HBA 4, HBD 0, PSA 66.65, QED 0.39
Compound (SMILES): O=c1oc2cc(OCc3ccc(F)cc3F)ccc2cc1-c1ccc2ccccc2n1
InChIKey: BNGAOJCPQQULDM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.4, ALogP 5.87, HBA 4, HBD 0, PSA 52.33, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1)N1CCCC1
InChIKey: VTHMHXSRJKCOEJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.55, ALogP 3.86, HBA 9, HBD 0, PSA 115.22, QED 0.37
Compound (SMILES): CCOC(=O)c1cnc2sc3c(n2c1=O)CCCC3
InChIKey: BGMNZDHZPMWRQA-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 278.33, ALogP 1.81, HBA 6, HBD 0, PSA 60.67, QED 0.79
Compound (SMILES): CCc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2nc(O)nc(O)c21
InChIKey: AMORDMNBOMYMPR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.45, ALogP 2.36, HBA 8, HBD 3, PSA 145.59, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1C
InChIKey: HWGCUTSWCUNIKW-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 437.57, ALogP 2.8, HBA 9, HBD 2, PSA 104.29, QED 0.61
Compound (SMILES): CC(=O)N1CCc2cc(C(=O)CN3CCC(C)CC3)ccc21
InChIKey: CIVJKCJNCZQMEZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CCCCCCC(=O)NN/C=C1\C(=O)NC(=S)N(C(C)CC)C1=O
InChIKey: AOXNJCIOAOFNDR-ZRDIBKRKSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.48, ALogP 1.5, HBA 5, HBD 3, PSA 90.54, QED 0.19
Compound (SMILES): N#CC1=C(N)N=C(S)C(C(N)=O)C1c1ccccc1F
InChIKey: YAAPJKWMAGHGGK-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 290.32, ALogP 1.05, HBA 4, HBD 3, PSA 105.26, QED 0.71
Compound (SMILES): COC(=O)c1sc(NC(=O)COc2ccccc2)nc1C
InChIKey: MTKPXSBSHWFCGN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.34, ALogP 2.26, HBA 6, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccc(Cl)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2
InChIKey: VHQXAHKFEJEDIE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.99, ALogP 3.04, HBA 10, HBD 2, PSA 110.24, QED 0.54
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nc[nH]n1
InChIKey: QBJLEMKEFPWEHE-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.5, ALogP 2.17, HBA 8, HBD 2, PSA 101.6, QED 0.61
Compound (SMILES): CC(C)n1c(S)nc2cc(Cl)ccc21
InChIKey: ZEUJUWLYXXACIB-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 226.73, ALogP 3.56, HBA 3, HBD 1, PSA 17.82, QED 0.74
Compound (SMILES): COc1ccc(CCNC(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2N)cc1OC
InChIKey: GFTDUGFNPKHYDV-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 425.45, ALogP 1.61, HBA 9, HBD 2, PSA 122.75, QED 0.59
Compound (SMILES): Cc1nnc(NCCc2ccccc2)c2ccccc12
InChIKey: HAMQQKTWBRIYLP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.34, ALogP 3.59, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1ccccc1)CS2
InChIKey: OHFCMAKJCYLGAZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 375.48, ALogP 4.48, HBA 6, HBD 0, PSA 47.25, QED 0.49
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C1NN=C(c2cccc3ccccc23)S1
InChIKey: FIMZPIPHFUPFON-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 4.45, HBA 6, HBD 1, PSA 76.76, QED 0.55