lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2c(nc3n1CCCCC3)sc1c(O)cccc12
InChIKey: ROGKCGCLJPZITK-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 286.36, ALogP 3.04, HBA 5, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): CC1=Nc2ccc(C)cc2N(Cc2ccccc2)C(=O)C1
InChIKey: KUQWFPDSBDBWKK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.36, ALogP 4.02, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): Nc1[nH]nc2nc(N3CCOCC3)nc(-c3ccccc3)c12
InChIKey: WAAHEJZKDOBDEQ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 296.33, ALogP 1.44, HBA 6, HBD 2, PSA 92.95, QED 0.74
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccc2)n1CCc1ccccc1
InChIKey: DSUBGHYDPIPQKP-FOCLMDBBSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 352.44, ALogP 4.81, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): O=C(NC1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O)c1cccnc1
InChIKey: SPRBOMJBDPWGTM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.27, ALogP 1.42, HBA 5, HBD 2, PSA 104.54, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc3nc(C)cc(C)n3n2)cc1
InChIKey: UVVMCIKINUABHH-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 237.31, ALogP 3.32, HBA 3, HBD 0, PSA 30.19, QED 0.65
Compound (SMILES): CCC(C)N(CCNC(=O)CC1Oc2ccc(C)cc2NC1=O)C1CCCCC1
InChIKey: UQEQFXDUZFOSKU-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 401.55, ALogP 3.63, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Cc1ccc(O)c(CNc2cccc3cccnc23)c1
InChIKey: RUCHCXVTCIWRSI-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 264.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccco1
InChIKey: LPHQKRKEXZBEJK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 2312.42 nM (pChEMBL 5.639999866485596)
Descriptors: MW 319.77, ALogP 3.6, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): S=C1SCN(C2CCCCCCCCCCC2)CN1C1CCCCCCCCCCC1
InChIKey: CJFAIXBNZPIDFS-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 466.85, ALogP 8.88, HBA 3, HBD 0, PSA 6.48, QED 0.37
Compound (SMILES): COc1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(OC)c1
InChIKey: MMAUNIXBVYSDGB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.47, ALogP 2.62, HBA 5, HBD 1, PSA 49.86, QED 0.84
Compound (SMILES): COC(=O)c1sc(NC(=O)c2ccc(OC)cc2OC)nc1C
InChIKey: UVJAIZRIKRBEIP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.37, ALogP 2.51, HBA 7, HBD 1, PSA 86.75, QED 0.84
Compound (SMILES): O=C(CCSc1nccn1Cc1ccccc1)N1CCOCC1
InChIKey: ODDZFVKNGBAKSV-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 331.44, ALogP 2.27, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: BUBNWQTYHRMCGT-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 352.82, ALogP 3.16, HBA 4, HBD 1, PSA 77.92, QED 0.35
Compound (SMILES): COc1ccccc1OC(=O)Cc1cccc2ccccc12
InChIKey: SDNYDTGCHIPKIY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.33, ALogP 4, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): O=C(CCCn1c(=O)c2cccn2c2ccc(F)cc21)NCCc1ccccc1
InChIKey: JYFMJLUQQJFNAV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.45, ALogP 3.53, HBA 4, HBD 1, PSA 55.51, QED 0.52
Compound (SMILES): CC1=NN(C(=O)Cn2ccc([N+](=O)[O-])n2)C(O)(C(F)(F)F)C1
InChIKey: CKBFQIWITZJUFB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.22, ALogP 0.65, HBA 7, HBD 1, PSA 113.86, QED 0.65
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)sc2c1CCCC2
InChIKey: PPAYUGIXYIWIJJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 498.63, ALogP 4.8, HBA 6, HBD 1, PSA 92.78, QED 0.49
Compound (SMILES): S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2
InChIKey: WYUBEURJAUJPFP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.23, ALogP 4.71, HBA 3, HBD 0, PSA 26.03, QED 0.71
Compound (SMILES): CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: SOQGMJOQWMDRTC-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 345.45, ALogP 4.2, HBA 5, HBD 0, PSA 60.17, QED 0.66
Compound (SMILES): CCC1=NN(C(=O)CCc2ccccc2)C(O)(C(F)(F)F)C1
InChIKey: XBODEDFLVBAUKT-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 314.31, ALogP 2.87, HBA 3, HBD 1, PSA 52.9, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(C(CNC(=O)c2ccc3c(c2)OCO3)c2cccnc2)CC1
InChIKey: AGNBJHMUTSKESE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.53, ALogP 3.11, HBA 7, HBD 1, PSA 76.16, QED 0.58
Compound (SMILES): O=C(NCc1ccncc1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIKey: OXEJBJTVKYBTLG-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 396.52, ALogP 3.26, HBA 5, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCCCN2CCOCC2)c1C
InChIKey: IRIKGZKNZSOKDY-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 459.61, ALogP 3.17, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)Nc3nnc(C)s3)nn2)cc1
InChIKey: LNJRUHIJMZZWDA-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 373.46, ALogP 3.04, HBA 8, HBD 1, PSA 89.89, QED 0.66
Compound (SMILES): Cc1cccc(Nc2c3c(nc4ccccc24)CCC3)c1.Cl
InChIKey: DQTXIZQHYAYPQO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.37, ALogP 4.78, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): SC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChIKey: ULILTJWAJZIROM-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 286.79, ALogP 4.15, HBA 2, HBD 1, PSA 24.72, QED 0.76
Compound (SMILES): CN(C)C(=O)Nc1ccccc1
InChIKey: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 164.21, ALogP 1.78, HBA 1, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CSc1nnc(-c2ccccc2)o1
InChIKey: JVTKECPNVZDYJL-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.24, ALogP 2.46, HBA 4, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): Cc1ccc(OCCCn2ccnc2)cc1C
InChIKey: BVJQFSKSXFEDIP-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 230.31, ALogP 2.97, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCC1CCCO1
InChIKey: FRBMCMJRYKDUFZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.52, ALogP 2.39, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): Cc1ccc(N2CS(=O)(=O)/C(=C/N(C)C)C2=O)cc1
InChIKey: BSQIADCBLJDKBB-XYOKQWHBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.35, ALogP 1.12, HBA 4, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): COC(=O)c1cc(C(=O)OC)n(Cc2ccc(Cl)cc2Cl)n1
InChIKey: KEVRYSBFLOWPMO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.17, ALogP 2.81, HBA 6, HBD 0, PSA 70.42, QED 0.8
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)NCCc1ccc(Cl)cc1Cl
InChIKey: JLQGXAOKYWDYIU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.22, ALogP 3.22, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)c2cc(C)n(C)c2C)nnc1-c1ccncc1
InChIKey: AXEMUEGZIPUGKE-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 417.54, ALogP 4.57, HBA 7, HBD 0, PSA 65.6, QED 0.34
Compound (SMILES): CCc1c(O)n(-c2ccccc2)c(SCC(=O)N2CCOCC2)nc1=O
InChIKey: AYASHUMJBIVJBZ-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 375.45, ALogP 1.45, HBA 7, HBD 1, PSA 84.66, QED 0.63
Compound (SMILES): N=C(NOC(=O)CCc1ccccc1)c1cccc(Br)c1
InChIKey: BGAMIZAUMRPBLP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.21, ALogP 3.46, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)nc(C)n1
InChIKey: VNRCJQACNSCQTJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.41, ALogP 2.74, HBA 6, HBD 2, PSA 114.19, QED 0.71
Compound (SMILES): Cc1ccc(-c2noc(CN3CCC(C(N)=O)CC3)n2)cc1
InChIKey: GIDNBTUQGPFZOK-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 300.36, ALogP 1.74, HBA 5, HBD 1, PSA 85.25, QED 0.93
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc3c(c2)COC3=O)n1-c1ccccc1
InChIKey: UMLQZNQBQVYNQW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.43, ALogP 2.98, HBA 7, HBD 1, PSA 86.11, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)cc1
InChIKey: NUCXLRUAMAHFDI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.53, ALogP 2.61, HBA 7, HBD 0, PSA 83.7, QED 0.49
Compound (SMILES): Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1cccc(Cl)c1
InChIKey: QRGMLNROZHGDDK-ZHACJKMWSA-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 397.89, ALogP 5.01, HBA 4, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1ccc(Br)cc1
InChIKey: XKMYIJQYWDMUCN-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 374.19, ALogP 2.9, HBA 5, HBD 1, PSA 77.13, QED 0.76
Compound (SMILES): O=c1c(Cc2ccccc2)c(O)ccn1CCc1c[nH]cn1
InChIKey: BNWQQVNTPDKTJC-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 295.34, ALogP 2.11, HBA 4, HBD 2, PSA 70.91, QED 0.76
Compound (SMILES): C=CCN1C(=O)/C(=C/C=C2/N(CC)c3ccc(S(=O)(=O)N(C)C)cc3N2CC)SC1=S
InChIKey: HAAJPIJKVHMFJR-ZAORYEFMSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 478.67, ALogP 3.37, HBA 7, HBD 0, PSA 64.17, QED 0.34
Compound (SMILES): O=C(Nc1nnc(CCc2ccccc2)s1)c1cccc(F)c1
InChIKey: HDOQUCOURGRLPG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.38, ALogP 3.71, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1cc2cc(C)c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nc2cc1OC
InChIKey: WCFUYXTWYRYOMI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 455.54, ALogP 3.23, HBA 7, HBD 0, PSA 85.11, QED 0.53
Compound (SMILES): CCOc1ccc(-c2csc3ncnc(O)c23)cc1
InChIKey: ZGLDOJGKZUHSDE-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 272.33, ALogP 3.46, HBA 5, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): O=c1oc(-c2cccnc2)nc2ccccc12
InChIKey: GZRBBQAPCOAZMQ-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 224.22, ALogP 2.25, HBA 4, HBD 0, PSA 55.99, QED 0.64
Compound (SMILES): COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: SQJDIRVYSVZUQW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.41, ALogP 3.27, HBA 4, HBD 0, PSA 55.84, QED 0.84
Compound (SMILES): O=S(=O)(NCC(c1ccccc1)N1CCNCC1)c1ccc(Cl)cc1
InChIKey: OCHOVJBRJLQERP-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 379.91, ALogP 2.26, HBA 4, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): Cc1nc2cnc(Oc3ccccc3)nc2n(CCC#N)c1=O
InChIKey: WMKCYNXSPKVKFA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.31, ALogP 2.2, HBA 7, HBD 0, PSA 93.69, QED 0.73
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1SC
InChIKey: OXKZIQYJGVGGBK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.9, ALogP 4.82, HBA 6, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): C=CC(=O)OCCOCCOCCOCCOC(=O)C=C
InChIKey: HCLJOFJIQIJXHS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.32, ALogP 0.49, HBA 7, HBD 0, PSA 80.29, QED 0.26
Compound (SMILES): CCCOC(=O)C(C)n1c(-c2ccccc2)nc2ccccc2c1=O
InChIKey: OTXMWVCFKBNCNR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.39, ALogP 3.58, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): COCCCNCCCCOc1ccc(Br)cc1C.O=C(O)C(=O)O
InChIKey: ORTVQYFTGXPTSF-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 330.27, ALogP 3.54, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21
InChIKey: FIRXFJFJHQIIRB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.26, ALogP 3.15, HBA 4, HBD 0, PSA 60.96, QED 0.52
Compound (SMILES): CC(C)(C)NCC(O)Cn1cc(C=O)c2ccccc21
InChIKey: AXZGRYWTUSUHTJ-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 274.36, ALogP 2.2, HBA 4, HBD 2, PSA 54.26, QED 0.82
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: JXFLBGVQIPHSBV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.26, ALogP 3.4, HBA 5, HBD 0, PSA 61.29, QED 0.72
Compound (SMILES): CCOC(=O)N1N=C(c2ccc(OC)cc2)CC1(O)C(F)(F)F
InChIKey: GMTLLNORIVCRLL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 332.28, ALogP 2.51, HBA 5, HBD 1, PSA 71.36, QED 0.92
Compound (SMILES): Cc1ccc2nc(O)c(CN(CC3CCCO3)C(S)=Nc3ccccc3)cc2c1
InChIKey: VXCFYSZCYCIQSG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.54, ALogP 4.85, HBA 4, HBD 2, PSA 57.95, QED 0.36
Compound (SMILES): COc1ccc(OCC(O)Cn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: PORNAGAEUFLJES-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 425.24, ALogP 0.63, HBA 8, HBD 2, PSA 111.37, QED 0.56
Compound (SMILES): O=C(CCS(=O)(=O)Cc1ccccc1)N1CCc2ccccc2C1
InChIKey: IGYYPYVMAPUIEF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.45, ALogP 2.58, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F
InChIKey: GXLKSVCDXUMIAV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 1578.5 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.36, ALogP 2.69, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): O=C1C=CC2C(c3ccc4c(c3)OCO4)CC1N2Cc1ccccc1
InChIKey: ONQQYFYIKCBECT-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 333.39, ALogP 3.28, HBA 4, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC(n2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)CC1
InChIKey: XIUIRBACTBFYRV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 480.59, ALogP 3.6, HBA 7, HBD 1, PSA 93.53, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OCc3cccs3)cc2N)cc1
InChIKey: JGNAIXWLJTWOTO-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 365.44, ALogP 2.35, HBA 8, HBD 1, PSA 96.44, QED 0.72
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C3CC3(Cl)Cl)cc2)c1
InChIKey: DXVPQIOUPUSTMC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.22, ALogP 4.61, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCC(c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(C)cc(C)c2nc1O
InChIKey: KIZHVHZKNYXRBU-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 440.59, ALogP 4.02, HBA 8, HBD 2, PSA 100.19, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)CNCCC2=CCCCC2)cc1
InChIKey: JBBBPTBJJPKVLT-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 288.39, ALogP 3.11, HBA 3, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): CCc1ccc(Nc2c([N+](=O)[O-])nn(-c3ccccc3)[n+]2[O-])cc1
InChIKey: TVDWLDDNBLQLFK-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 325.33, ALogP 2.72, HBA 6, HBD 1, PSA 99.93, QED 0.34
Compound (SMILES): Oc1cc(Cc2ccccc2)cnc1CN1CCOCC1
InChIKey: TTWJMTDJYIBJDS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.36, ALogP 2.21, HBA 4, HBD 1, PSA 45.59, QED 0.93
Compound (SMILES): Cc1ccc2oc(=O)c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)sc3c2c1
InChIKey: GGOUALDSHVBDQJ-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 422.46, ALogP 3.51, HBA 6, HBD 0, PSA 83.97, QED 0.46
Compound (SMILES): O=C(CSCc1ccco1)c1ccc(Cl)s1
InChIKey: YGBLFLNSSKKUQV-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 272.78, ALogP 4.11, HBA 4, HBD 0, PSA 30.21, QED 0.77
Compound (SMILES): CC1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1
InChIKey: QTSRJRZREJUWSD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.51, ALogP 4.47, HBA 6, HBD 0, PSA 63.41, QED 0.66
Compound (SMILES): CC(=O)NC1CC2CCCC(C1)N2CC(=O)NCc1ccc(F)cc1
InChIKey: CMQKFRXCWMINRL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.43, ALogP 1.96, HBA 3, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): Cc1ccnc(NC(=O)CCC2CCCCC2)c1
InChIKey: DTDPKLFLLWCJKR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.35, ALogP 3.69, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)c(OC)c1
InChIKey: IEQHBJQTPGJDJS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.56, ALogP 5.6, HBA 6, HBD 2, PSA 77.41, QED 0.4
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)Nc1nc(-c2ccccc2)ns1
InChIKey: UVRGKMOSEKULHP-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 395.47, ALogP 2.91, HBA 9, HBD 1, PSA 98.48, QED 0.5
Compound (SMILES): Cc1sc2nc(SCC(=O)N3CCOCC3)nc(O)c2c1-c1ccccc1
InChIKey: LQBLWIPGDLKUNL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.51, ALogP 3.32, HBA 7, HBD 1, PSA 75.55, QED 0.53
Compound (SMILES): CCCOC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)OCCC)C2=O)SC1=S
InChIKey: KBFJYVASJNXGQT-FOCLMDBBSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 518.7, ALogP 3.39, HBA 10, HBD 0, PSA 93.22, QED 0.22
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIKey: ZODULVRNJSKRQD-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.52, ALogP 4.34, HBA 7, HBD 1, PSA 97.66, QED 0.38
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12
InChIKey: VESHGKGXRCRQEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.47, ALogP 4.34, HBA 6, HBD 2, PSA 101.67, QED 0.47
Compound (SMILES): O=C(Nc1cccnc1Cl)c1noc2c1CCc1ccccc1-2
InChIKey: OIIRGTUUPCKHCK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.75, ALogP 3.74, HBA 4, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2csc(-c3ccc(F)cc3)n2)cc(OC)c1OC
InChIKey: ZXLXLKZFEBKXFD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 447.51, ALogP 4.1, HBA 7, HBD 2, PSA 81.71, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2ccc(Cl)cc2)CC1
InChIKey: CULQEFVJYMPVNH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.99, ALogP 3.15, HBA 5, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(CN2CCN(c3ccccn3)CC2)c1C
InChIKey: JVCOZJLKHRVZMW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.52, ALogP 3.93, HBA 6, HBD 1, PSA 61.61, QED 0.71
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: RSBWHENPHTUAPP-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.34, ALogP 2.99, HBA 6, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CCSc1ccccc1C(=O)Nc1cccnc1
InChIKey: QJWGKXGWIXOWDY-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 258.35, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1c(C(=O)Oc2cccc3cccnc23)cccc1[N+](=O)[O-]
InChIKey: CUSNXHYJUYQOIV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.29, ALogP 3.67, HBA 5, HBD 0, PSA 82.33, QED 0.32
Compound (SMILES): CC1Cc2nc(SCC(=O)Nc3nccs3)n(C)c(=O)c2S1
InChIKey: OEZMADCAVQEUFJ-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 354.48, ALogP 2, HBA 8, HBD 1, PSA 76.88, QED 0.67
Compound (SMILES): C=CCC(CC=C)(CNC(=O)C(=O)Nc1cc(C)ccc1OC)c1ccc(OC)c(OC)c1
InChIKey: ZOTYZOROUVYZRD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.55, ALogP 4.17, HBA 5, HBD 2, PSA 85.89, QED 0.39
Compound (SMILES): COc1ccc(Nc2oc(/C=C/c3cccc(OC)c3)nc2C#N)cc1
InChIKey: SVBIWUHWWSBPFZ-IZZDOVSWSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 347.37, ALogP 4.48, HBA 6, HBD 1, PSA 80.31, QED 0.71