lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIKey: ANHIFGOUEWFZKJ-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 330.38, ALogP 3.31, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): CCOC(=O)C1C(c2ccc3c(c2)OCO3)NC(=O)NC1(O)C(F)(F)F
InChIKey: WJTQLKCPGBCRIV-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 376.29, ALogP 1.2, HBA 6, HBD 3, PSA 106.12, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=S)N2CCCCCC2)cc1
InChIKey: PNGQGBJDIHGAAR-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 278.42, ALogP 3.66, HBA 2, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)C(SCC(=O)NCCc1ccccc1)CC1(CCCC1)O2
InChIKey: VTXLZSURMFOLII-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.57, ALogP 5.22, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc4c5cc(C)ccc5n(C)c4n3)CC2)cc1
InChIKey: AWUAWNZHYQDLCW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.58, ALogP 3.27, HBA 8, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): CC[n+]1c(SC)ccc2cc(OC)ccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SSEZCQPSPXDRIQ-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.34, ALogP 2.88, HBA 2, HBD 0, PSA 13.11, QED 0.6
Compound (SMILES): O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccc(Cl)cc1Cl
InChIKey: OGKHZDFYDUFQJT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.32, ALogP 4.13, HBA 5, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccc(O)cc3)N2C[C@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: SAECWEWCSFODFL-MZBJOSPHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 591.55, ALogP 4.8, HBA 6, HBD 2, PSA 77.4, QED 0.37
Compound (SMILES): Oc1nc(CSc2nc3ccccc3[nH]2)nc2c1cnn2-c1ccccc1
InChIKey: BZMUPRDSDRGONW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.43, ALogP 3.69, HBA 7, HBD 2, PSA 92.51, QED 0.47
Compound (SMILES): Cc1ccn(C(=O)c2ccc(NC(=O)C3CC3)cc2)n1
InChIKey: PJCNNNQDCAMAOU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.3, ALogP 2.23, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): C=CCNC(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O
InChIKey: KRJWYSYBRBWGAT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.49, ALogP 1.76, HBA 7, HBD 1, PSA 90.92, QED 0.55
Compound (SMILES): Cc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc3ncccc3c2)cc1
InChIKey: RMVNLAZXFXZRIW-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 544.64, ALogP 3.36, HBA 8, HBD 3, PSA 153.53, QED 0.31
Compound (SMILES): N#C/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIKey: AHSNLKHGVOXYOY-GDNBJRDFSA-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 282.73, ALogP 3.63, HBA 2, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: WKFIJJVXMHKRMA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.54, ALogP 4.36, HBA 6, HBD 2, PSA 96.74, QED 0.39
Compound (SMILES): C=CCSc1nc(O)c2c(n1)OC(N)=C(C#N)C2c1ccccc1
InChIKey: NLRDBOCNKMTXSD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.39, ALogP 2.68, HBA 7, HBD 2, PSA 105.05, QED 0.5
Compound (SMILES): Cc1ccc(N=C(S)N2CCC(c3ccccc3)C2)c(Cl)c1
InChIKey: CSJVNRFDBUOBAF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.88, ALogP 5.06, HBA 1, HBD 1, PSA 15.6, QED 0.46
Compound (SMILES): COc1ccc(-n2c(C)nc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1
InChIKey: MCYFWOAVAGAENV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.81, ALogP 3.54, HBA 6, HBD 0, PSA 61.94, QED 0.56
Compound (SMILES): CCCCN(C(=O)c1cc(O)nc2ccccc12)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: FFYDGBISCLVFRO-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 425.49, ALogP 2.62, HBA 7, HBD 3, PSA 134.31, QED 0.51
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1)NCC1CCCO1
InChIKey: WOKAJDHLEBIKQT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 535.67, ALogP 2.52, HBA 8, HBD 1, PSA 96.77, QED 0.33
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCCc2ccccc2)n1
InChIKey: PPQKDRLIGDVOGR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.56, ALogP 5.48, HBA 6, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): Cc1ccc(-c2nnn(C(C)C(=O)N3c4ccccc4CCc4ccccc43)n2)cc1
InChIKey: VPCCNAJQAUVEMF-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 409.49, ALogP 4.67, HBA 5, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): Fc1ccc(COc2cccc(-c3nnc(S)o3)c2)cc1
InChIKey: HTDYANBDNKDDTD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.33, ALogP 3.74, HBA 5, HBD 1, PSA 48.15, QED 0.75
Compound (SMILES): CCCCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21
InChIKey: VTQHJERMTAXMPH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.44, ALogP 3.3, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): CCc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCCC3)c2c1
InChIKey: RQQJGRPBADURDQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.54, ALogP 4.85, HBA 4, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: CLOPBGDTJPRBKQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 519.46, ALogP 3.74, HBA 7, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)cc1
InChIKey: SNIWMIDFDJUNLH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.48, ALogP 3.13, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): COCCNc1nc(Cl)c(C#N)s1
InChIKey: VSQTWYPEJDDFDW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 217.68, ALogP 1.73, HBA 5, HBD 1, PSA 57.94, QED 0.78
Compound (SMILES): COCCn1c(SCC(=O)N2CCOCC2)nc2c(c1=O)SCC2
InChIKey: MUDQNVHPNUKBEN-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 371.48, ALogP 0.49, HBA 8, HBD 0, PSA 73.66, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(CSc2cccc[n+]2[O-])c1
InChIKey: YVIWUNMKCOPXSY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.43, ALogP 1.86, HBA 4, HBD 0, PSA 64.32, QED 0.48
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cccc(Cl)c1
InChIKey: RHOPKNAPSLGREM-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 264.69, ALogP 4.12, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)c2coc3ccc(O)cc23)cc1
InChIKey: PZBCCJPEYGBHGM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 252.27, ALogP 3.68, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): C=COCCn1c(C)c(C(C)=O)c2cc(O)ccc21
InChIKey: QBZWEEZHPPHSQZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 259.31, ALogP 3.02, HBA 4, HBD 1, PSA 51.46, QED 0.51
Compound (SMILES): Cc1noc(C)c1COC(=O)C1COc2ccccc2O1
InChIKey: KBFWGHHNGJOMEF-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 289.29, ALogP 2.17, HBA 6, HBD 0, PSA 70.79, QED 0.81
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCCC3)c(C)o2)c1
InChIKey: QBCGSSFWBZYHCM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 374.51, ALogP 3.66, HBA 4, HBD 1, PSA 78.19, QED 0.78
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: OWGMFAPMPBXPDU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.8, ALogP 3.83, HBA 7, HBD 1, PSA 99.89, QED 0.63
Compound (SMILES): CC(NCCC1=CCCCC1)=C1C(=O)NC(=O)NC1=O
InChIKey: NHFWYKIHVDEHMN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.32, ALogP 1.11, HBA 4, HBD 3, PSA 87.3, QED 0.41
Compound (SMILES): O=C(Nc1cccnc1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: KNCCBDFDBNPWBA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.35, ALogP 4.11, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CC(C)CC(COCc1ccc(F)cc1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CCC1=O
InChIKey: JOSVOUWTPVPBNH-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 494.53, ALogP 5.15, HBA 3, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): Cc1cc(C)cc(N2CC(c3nc4ccccc4n3C)CC2=O)c1
InChIKey: OJGQXNFCYNDNNC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.41, ALogP 3.71, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)c2cccs2)n1)Nc1ccccc1
InChIKey: QIRXFCOKGJAYTH-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 404.46, ALogP 3.29, HBA 7, HBD 2, PSA 101.8, QED 0.51
Compound (SMILES): O=C(O)C(Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1ccccc1
InChIKey: OHJSUXJSAJSGMU-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 406.82, ALogP 5.32, HBA 4, HBD 1, PSA 76.74, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: FGEZSQLBDMKKQL-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 374.4, ALogP 3.92, HBA 7, HBD 1, PSA 69.91, QED 0.58
Compound (SMILES): COc1cc(C(=O)NNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc(OC)c1OC
InChIKey: UDYLJUNFLNZPAD-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 429.47, ALogP 2.77, HBA 6, HBD 3, PSA 114.99, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NCCC(=O)N1CC(=O)Nc2ccccc21
InChIKey: WNXYUTGFSFKLMU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.38, ALogP 1.8, HBA 4, HBD 2, PSA 87.74, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: LNBUSGJHMLUDOD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.52, ALogP 0.25, HBA 8, HBD 2, PSA 132.5, QED 0.53
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1
InChIKey: UPMLUHLPIBAJTJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.83, ALogP 3.7, HBA 3, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: POVDHEPFCFYWAV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.56, ALogP 4.03, HBA 4, HBD 0, PSA 70.83, QED 0.75
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=O)n(CCCN4CCOCC4)c3nc12
InChIKey: IFKLADYTZXVADH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.42, ALogP 0.91, HBA 8, HBD 0, PSA 92.63, QED 0.63
Compound (SMILES): CNc1nc(SCC(=O)OC)nc(N2CCOCC2)n1
InChIKey: WACXSUAFLBNRGA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 299.36, ALogP 0.01, HBA 9, HBD 1, PSA 89.47, QED 0.6
Compound (SMILES): CCOc1cc(-c2noc(-c3ccncc3)n2)cc(Br)c1OC
InChIKey: AVYKLTWPGDYUHA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.21, ALogP 3.97, HBA 6, HBD 0, PSA 70.27, QED 0.67
Compound (SMILES): CCc1nccn1Cc1cc(C=O)ccc1OC.Cl
InChIKey: OFRHTYRFNSXCLK-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 244.29, ALogP 2.31, HBA 4, HBD 0, PSA 44.12, QED 0.76
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCN4CCc5ccccc5C4)sc3nc2c1
InChIKey: OGJUNEWMAVBDKW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 417.53, ALogP 4.25, HBA 5, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)NC1CC1
InChIKey: AKSADRHJFBOBBF-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 211.18, ALogP -0.54, HBA 6, HBD 1, PSA 102.95, QED 0.53
Compound (SMILES): CCc1ccc(-c2nc(CN3CCC(C(=O)NCc4ccccc4OC)CC3)c(C)o2)cc1
InChIKey: MBMSEQXNHWPJPP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.58, ALogP 4.75, HBA 5, HBD 1, PSA 67.6, QED 0.54
Compound (SMILES): CC1=CC(c2ccc(Cl)cc2)n2nc(NC(=O)CCC(=O)O)nc2N1
InChIKey: SPGMFGKWYCTDTN-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 361.79, ALogP 2.65, HBA 6, HBD 3, PSA 109.14, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)CC(NCc3ccncc3)C2=O)cc1
InChIKey: WROBVBYFOJNARO-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 311.34, ALogP 1.51, HBA 5, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1OCCN1CCCC1
InChIKey: UXGQGAYTSOWVHY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)sc2c1CCC(C)C2
InChIKey: ICYLYWQHTRKZIC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.5, ALogP 3.77, HBA 5, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): O=C1NCCCN1Cc1ccc(F)cc1Cl
InChIKey: MTHQVUIKPJICSO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 242.68, ALogP 2.39, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=S(=O)(Nc1ccccc1O)c1ccc(Cl)nc1
InChIKey: ZXNVTQNRWSYAMZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.72, ALogP 2.24, HBA 4, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): CN(C)N1C(N)=C(C#N)C(c2ccc(F)cc2)C2=C1CCCC2=O
InChIKey: FPQIRLAHUWZINC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.38, ALogP 2.4, HBA 5, HBD 1, PSA 73.36, QED 0.9
Compound (SMILES): COc1ccc2cnnc(SCC(=O)Nc3ccc(C(C)=O)cc3)c2c1OC
InChIKey: YJOBCKCVKSWCSB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.46, ALogP 3.58, HBA 7, HBD 1, PSA 90.41, QED 0.48
Compound (SMILES): CCc1nnc(NC(=O)COc2ccc3ccccc3c2)s1
InChIKey: QAZVHYSZQRGANU-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 313.38, ALogP 3.27, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1
InChIKey: HHTITCIDOJOXNM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.37, ALogP 0.51, HBA 5, HBD 3, PSA 88.69, QED 0.54
Compound (SMILES): COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)C1CCCO1
InChIKey: QLRFQZFOXHAFFG-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 349.38, ALogP 3.46, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)C(CC)Sc2nncn2C)s1
InChIKey: AMFKMOLYLKHMPX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 370.46, ALogP 1.28, HBA 10, HBD 1, PSA 111.89, QED 0.55
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)NCc3cc(C)n(C)n3)c2c1
InChIKey: FIVGTHARPRUSPX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.47, ALogP 3.89, HBA 5, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: WBAVCJQQCFWSHL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.49, ALogP 2.55, HBA 4, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): COc1ccccc1N=C(S)Nc1cccc(F)c1
InChIKey: CNMTZVFGLUWLQK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 276.34, ALogP 3.86, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): CC1CCCN(C(=O)CCS(=O)(=O)Cc2ccccc2)C1
InChIKey: NDMBVDABJIJNFM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 309.43, ALogP 2.25, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): Cc1ccc(N2C(N)=NC(N)=NC23CCCC3)c(C)c1.Cl
InChIKey: APRVIDKXOOAPAH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.37, ALogP 2.02, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): CCc1cc(=O)oc2cc(C)cc(O)c12
InChIKey: BGKWMMAJZNSSGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 204.22, ALogP 2.37, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIKey: HAQFQRXFUKCAFR-SXGWCWSVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.43, ALogP 2.38, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): CN(C)P(=O)(CCl)Nc1ccccc1
InChIKey: SHCNCBNWMCBWAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 232.65, ALogP 3.05, HBA 1, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): Cc1cc(C)c(OCCOCCN2CCNCC2)c(C)c1.O=C(O)C(=O)O
InChIKey: PGWLYLLFCORLOK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.42, ALogP 1.91, HBA 4, HBD 1, PSA 33.73, QED 0.78
Compound (SMILES): O=C(NC1=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: XGOQZHCTKBHLGV-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 402.84, ALogP 4.47, HBA 4, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N1CCCCCC1
InChIKey: VJQXVQDZXSRKKR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.74, ALogP 3.89, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1cccc(Nc2nc(-c3sc(C)nc3C)cs2)c1
InChIKey: POTDIBTZTJWIHB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.44, ALogP 4.64, HBA 6, HBD 1, PSA 47.04, QED 0.76
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ncc(Cl)cc1Cl
InChIKey: XQRFFOJALXEDCR-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 554.84, ALogP 4.58, HBA 6, HBD 1, PSA 105.67, QED 0.45
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2ccc(Cl)cc2)cc1
InChIKey: RMLMLLHAWZPLLR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.38, ALogP 5.11, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)Cc1cccs1
InChIKey: LMCDZBXCMUYAKU-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 319.38, ALogP 2.16, HBA 5, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): Cc1cc(C(=O)COc2cccnc2[N+](=O)[O-])c(C)n1-c1ccccc1F
InChIKey: AQZCIBHYJJRIRN-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 369.35, ALogP 3.8, HBA 6, HBD 0, PSA 87.26, QED 0.37
Compound (SMILES): O=C1CN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2N1
InChIKey: ALAKZKZUSKGPRO-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 331.71, ALogP 2.85, HBA 4, HBD 1, PSA 92.55, QED 0.68
Compound (SMILES): Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: QGMGHALXLXKCBD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 = 19840 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.27, ALogP 2.1, HBA 3, HBD 3, PSA 81.14, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1
InChIKey: IBBTULHGQHRVHA-JCMHNJIXSA-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 473.49, ALogP 2.92, HBA 5, HBD 4, PSA 133.83, QED 0.35
Compound (SMILES): CN(C)CCN=C(S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: HHJKGHLPDBGQBK-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 339.47, ALogP 3.49, HBA 3, HBD 3, PSA 56.31, QED 0.38
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: IZBAYLILQMFOHH-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 385.42, ALogP 5.05, HBA 5, HBD 1, PSA 77.25, QED 0.5
Compound (SMILES): CC1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccn1
InChIKey: WPXCTHANIZEFGH-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 414.56, ALogP 3.39, HBA 7, HBD 0, PSA 68.09, QED 0.47
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(CCc2ccc(F)cc2)c1
InChIKey: KQHIZZVLJMVANY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.18, ALogP 2.78, HBA 4, HBD 0, PSA 48.3, QED 0.79
Compound (SMILES): O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: HYCSQNXBHCVGSS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.2, ALogP 4.96, HBA 4, HBD 1, PSA 55.13, QED 0.73