lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)C1CC=C(CN2CC(C)OC(C)C2)CC1
InChIKey: HABGVALJRPPCLM-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 249.4, ALogP 3.4, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: SNLJQIFKDLDHJB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.45, ALogP 4.16, HBA 6, HBD 1, PSA 92.87, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)Nc2cccc(C)c2C)c1C
InChIKey: WIZFNDBMNZEDKL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.54, ALogP 5.29, HBA 5, HBD 1, PSA 69.56, QED 0.49
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIKey: KBBFDKHKXLBPKU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 514.65, ALogP 5.46, HBA 8, HBD 1, PSA 112.37, QED 0.58
Compound (SMILES): CCCCCCn1cc(C(=O)O)c(=O)c2ccccc21
InChIKey: NZRGLIHYPOTAON-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.33, ALogP 3.28, HBA 3, HBD 1, PSA 59.3, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(/C=C(/C#N)C(=O)NCc3ccccc3)o2)cc1
InChIKey: ZCBQIWFQIWFHMW-UYRXBGFRSA-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 435.51, ALogP 3.29, HBA 5, HBD 2, PSA 112.2, QED 0.42
Compound (SMILES): Clc1cccc(-n2ncc3c(N4CCCCC4)ncnc32)c1
InChIKey: NWBMNUNCZCPHMS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.79, ALogP 3.46, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1
InChIKey: BIBJZANOSKUUMA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.49, ALogP 1.95, HBA 7, HBD 1, PSA 114.63, QED 0.64
Compound (SMILES): O=C(C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1)N1CCOCC1
InChIKey: WWGCWYYXPOQSOG-PKOBYXMFSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.44, ALogP 2.05, HBA 5, HBD 1, PSA 68.23, QED 0.75
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NCc4ccco4)c3)CC2)c1C
InChIKey: KBSSLURKVBNDSL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.01, ALogP 3.99, HBA 5, HBD 1, PSA 82.86, QED 0.57
Compound (SMILES): CN1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1
InChIKey: DARZRPCNHBRTOT-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 411.98, ALogP 5.62, HBA 5, HBD 0, PSA 39.92, QED 0.52
Compound (SMILES): C=CCNC(S)=Nc1sc2c(c1C(=O)OCC)CC(C)(CC)OC2
InChIKey: ZNWWFVSDWQOFOT-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 368.52, ALogP 3.86, HBA 5, HBD 2, PSA 59.92, QED 0.26
Compound (SMILES): C/C(NCc1cccnc1)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: RKXCVQDBGBJXPX-DTQAZKPQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 350.38, ALogP 2.04, HBA 5, HBD 2, PSA 91.4, QED 0.65
Compound (SMILES): CN(C)c1cc[n+](CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1.[Cl-]
InChIKey: YSQXVTXCOUTJCV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.66, ALogP 3.64, HBA 2, HBD 1, PSA 36.22, QED 0.85
Compound (SMILES): Cc1ccc(C)c(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)c1
InChIKey: DFYDGBKNKXUZCD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.98, ALogP 6.05, HBA 2, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
InChIKey: SPXACGZWWVIDGR-UZCCENTOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): Cc1c(C(=O)NN)sc(=S)n1C
InChIKey: NQBQMKKMZLVXKM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 203.29, ALogP 0.73, HBA 5, HBD 2, PSA 60.05, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2C)cc1
InChIKey: WDJQYZSPNXKRJE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.52, ALogP 3.77, HBA 7, HBD 1, PSA 86.11, QED 0.56
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1CCc2ccccc2C1
InChIKey: KRHLNBMPDUWYEO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 3.13, HBA 4, HBD 0, PSA 59.48, QED 0.73
Compound (SMILES): Cl.NCc1cc2c3c(c1)CCCN3CCC2
InChIKey: IVWMHUSEHPEKFE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.3, ALogP 1.84, HBA 2, HBD 1, PSA 29.26, QED 0.75
Compound (SMILES): CCc1nn(CC(=O)NCC(C)c2ccccc2)c(=O)c2cc3c(OC)cccc3n12
InChIKey: KNRVWHCXGQNSHC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.5, ALogP 3.14, HBA 6, HBD 1, PSA 77.63, QED 0.5
Compound (SMILES): Nc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1
InChIKey: RNCLYYFBWCHAAW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.28, ALogP 2.11, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CNCc1ccccc1Sc1cc(O)ccc1O.O=C(O)/C=C\C(=O)O
InChIKey: AGYMFYABMLHWEH-BTJKTKAUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CCCC(O)(CCC)C(=O)NN(C(=O)CCl)c1cccc(C)c1
InChIKey: UWDMMQBUMADKQS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.85, ALogP 2.93, HBA 3, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)NCc2ccccc2OC)c1C
InChIKey: SKZPWJJEMMSEBG-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 450.54, ALogP 4.36, HBA 6, HBD 1, PSA 78.79, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc(C(=O)NC4CCCC4)cc3)CC2)cc1
InChIKey: TYPPIJPVDZFTQR-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 443.57, ALogP 2.88, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): O=C(Nc1nnc(SCc2ccccn2)s1)C1CC(=O)N(c2ccccc2)C1
InChIKey: YRENSKJNKPLNPY-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 411.51, ALogP 3.22, HBA 7, HBD 1, PSA 88.08, QED 0.49
Compound (SMILES): c1coc(-c2ccnc3nc(-n4cccc4)nn23)c1
InChIKey: RUNGQOYRFRSBCN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 251.25, ALogP 2.17, HBA 6, HBD 0, PSA 61.15, QED 0.55
Compound (SMILES): CC(C)N(C(=O)CSc1nc2ccccc2n1Cc1ccccc1F)C(C)C
InChIKey: GOEJHGNPVFMSKZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.54, ALogP 4.96, HBA 4, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@H]1c1ccc(Br)cc1
InChIKey: WSQYIXJQYZACJD-INIZCTEOSA-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 405.25, ALogP 3.76, HBA 4, HBD 1, PSA 71.78, QED 0.79
Compound (SMILES): Cc1nc(NC(=O)c2cc3c(s2)CCCCC3)sc1C(=O)N(C)C
InChIKey: FYXSOOUPCMWSEA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.51, ALogP 3.74, HBA 5, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccco3)c(=O)oc2c1
InChIKey: ILTSDUFMLKVXCG-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 299.28, ALogP 2.32, HBA 5, HBD 1, PSA 81.68, QED 0.75
Compound (SMILES): CCc1ccc(-n2nc(C)c3c(C(=O)NCCc4ccc(OC)c(OC)c4)cc(C)nc32)cc1
InChIKey: SGVGTRIHFZRPCU-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 458.56, ALogP 4.59, HBA 6, HBD 1, PSA 78.27, QED 0.42
Compound (SMILES): O=C1NC(=Nc2ccccc2)CS1
InChIKey: WJWWDONJARAUPN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 192.24, ALogP 2.17, HBA 3, HBD 1, PSA 41.46, QED 0.74
Compound (SMILES): C=CCNC(=S)NN=C1CCCCCCC1
InChIKey: UJGRNSVQALIUFN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 239.39, ALogP 2.74, HBA 2, HBD 2, PSA 36.42, QED 0.45
Compound (SMILES): Cn1c(-c2ccc(Br)cc2)cnc1NCc1cccnc1
InChIKey: XGRDDAXHCITUGZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 343.23, ALogP 3.86, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): CCC(CC)c1nnc(NC(=O)C2COc3ccccc3O2)s1
InChIKey: DAHLLWMPBZUWAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.41, ALogP 3.22, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): COc1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
InChIKey: WILNOBIWENAFTR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.35, ALogP 2.96, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): Cc1cc(CNC(=O)c2cccc([N+](=O)[O-])c2C)c2ccccc2n1
InChIKey: KQHTVSKIORZGBF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 3.69, HBA 4, HBD 1, PSA 85.13, QED 0.58
Compound (SMILES): O=C1S/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1Cc1c(F)cccc1Cl
InChIKey: CRHKUMWOQVFSSH-MHWRWJLKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.87, ALogP 4.15, HBA 6, HBD 0, PSA 62.99, QED 0.69
Compound (SMILES): CCCCCn1c(CN2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: JQVGWNDJQCWNDX-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 362.48, ALogP 0.37, HBA 8, HBD 0, PSA 68.3, QED 0.69
Compound (SMILES): O=C(COc1ccc(F)cc1Br)N1CCc2ccccc21
InChIKey: UGXQECQFBIEIGN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.19, ALogP 3.56, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Cc1cc(C)c2c(n1)SCCN2C(=O)Nc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1
InChIKey: FQNLQNYJDUTCLF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.6, ALogP 6.22, HBA 4, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1
InChIKey: XQJDMAAGKKAAQW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.62, ALogP 4.61, HBA 6, HBD 1, PSA 59.81, QED 0.35
Compound (SMILES): CN1CC[C@@]2(CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: XAYWPIVMOZDOAH-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.36, ALogP 4.28, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CNC(S)=NNS(=O)(=O)c1ccc(OC)cc1OC
InChIKey: ZVLQPEMESSQTSG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.38, ALogP 0.4, HBA 5, HBD 3, PSA 89.02, QED 0.32
Compound (SMILES): CCn1c(=O)n(Cc2ccccc2C)c(=O)n([C@@H](Cc2ccccc2)C(=O)O)c1=O
InChIKey: UZZSBDWFMYGUCW-SFHVURJKSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.44, ALogP 1.42, HBA 7, HBD 1, PSA 103.3, QED 0.64
Compound (SMILES): Cn1c(NCC(O)c2ccccc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C
InChIKey: XIAVRZZENBPOLJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.9, ALogP 2.28, HBA 8, HBD 2, PSA 94.08, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1C(=O)C1CCCN(CCO)C1
InChIKey: DYSSNWLOTOHESF-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 297.78, ALogP 2.24, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COCCN(C(S)=Nc1ccc(C)cc1C)C(C)c1cccs1
InChIKey: GMRXOQBEWLZGKU-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 348.54, ALogP 4.99, HBA 3, HBD 1, PSA 24.83, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O
InChIKey: LIOIRKVULFDPGZ-JTQLQIEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 336.34, ALogP 3.03, HBA 3, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(C)n2)c1C
InChIKey: PDRKSPXCMKTYMV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.32, ALogP 2.79, HBA 3, HBD 2, PSA 74.85, QED 0.84
Compound (SMILES): Nc1nc(SCc2ccc(Cl)cc2)ns1
InChIKey: GEFZGDQTGXINOI-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 257.77, ALogP 3.07, HBA 5, HBD 1, PSA 51.8, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: BRCIWKRQRFYEGQ-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 422.49, ALogP 5.39, HBA 4, HBD 2, PSA 83.98, QED 0.45
Compound (SMILES): Sc1nnc(C(c2ccccc2)C2CCCCC2)o1
InChIKey: BSIDSCSPWVPLLP-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 274.39, ALogP 4.07, HBA 4, HBD 1, PSA 38.92, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)Cn2sc3nc(C)cc(C)c3c2=O)cc1
InChIKey: JIHUFZOSRZWDIV-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 357.44, ALogP 3.11, HBA 6, HBD 1, PSA 73.22, QED 0.76
Compound (SMILES): COc1ccc(C(=O)c2cn(-c3nc(C)cc(C(F)(F)F)n3)nn2)cc1
InChIKey: GXZVYSGUSPLIMH-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 363.3, ALogP 2.62, HBA 7, HBD 0, PSA 82.79, QED 0.66
Compound (SMILES): Cc1cnc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)cn1
InChIKey: NCWHUSYIFWNKKR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.56, ALogP 0.81, HBA 8, HBD 1, PSA 107.97, QED 0.7
Compound (SMILES): CCOc1ccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccccc2)cc1
InChIKey: MDTBONVCLDKIBB-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 378.52, ALogP 4.4, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)NCCCCCN.Cl
InChIKey: JTJMFCOWTGUEPD-LMOVPXPDSA-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 443.55, ALogP 1.95, HBA 6, HBD 4, PSA 139.2, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC1(C)CC
InChIKey: CFIXWUXHXMWTLE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.55, ALogP 4.24, HBA 4, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: XQOUOSCXVRNOEO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.46, ALogP 1.47, HBA 7, HBD 2, PSA 120.03, QED 0.59
Compound (SMILES): COc1ccc(OC)c(C(C)NC(=O)Nc2cccc(C(C)=O)c2)c1
InChIKey: PAIPCIZWYHSYQB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.4, ALogP 3.79, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): COc1ccccc1C1=NC(c2ccccc2)CN1c1ccccc1
InChIKey: YPRFHJIPLZZVDN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.42, ALogP 4.7, HBA 3, HBD 0, PSA 24.83, QED 0.69
Compound (SMILES): O=C(COC(=O)c1ccccc1Nc1ccccc1)c1ccccc1
InChIKey: SMXZKDHWOXZJHE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.37, ALogP 4.47, HBA 4, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)ccc1OC(=O)c1cccc(F)c1
InChIKey: IVCPJTAKMOQIQM-WOJGMQOQSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 5862 nM (pChEMBL 5.230000019073486)
Descriptors: MW 460.42, ALogP 4.3, HBA 6, HBD 2, PSA 125.72, QED 0.23
Compound (SMILES): CCn1c(N2CCN(C(S)=NCCc3ccccc3)CC2)nc2ccccc21
InChIKey: GBXSKDSBFPTQMT-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 393.56, ALogP 3.71, HBA 4, HBD 1, PSA 36.66, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: FKWNQOGVFIRNIX-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 493.01, ALogP 2.45, HBA 8, HBD 0, PSA 68.3, QED 0.41
Compound (SMILES): CN(CC(=O)O)S(=O)(=O)c1cccs1
InChIKey: RCDPWPQKDBALBG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 235.29, ALogP 0.45, HBA 4, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): CCc1ccc(NC(=O)c2cc3c(=O)n(Cc4cccs4)ccc3nc2C)cc1
InChIKey: VEDXKRBNUVZIJB-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 403.51, ALogP 4.63, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)c1
InChIKey: URKNIBFQRILCCH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 422.44, ALogP 2.89, HBA 6, HBD 1, PSA 102.01, QED 0.57
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: PZHBVFYHTPRXAU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.42, ALogP 1.94, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): CN(C)CCOC(=O)C(O)(c1ccccc1)C1CCCC1
InChIKey: MEYPIADEWZWZDZ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 291.39, ALogP 2.17, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): CN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2ccc(Br)cc2s1.Cl
InChIKey: IAVUCJXRMUXFPM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.39, ALogP 5.42, HBA 4, HBD 0, PSA 36.44, QED 0.4
Compound (SMILES): COc1ccccc1C(=O)NC(=O)Nc1cccc(Cl)c1
InChIKey: MDFGBWHNTAIZFR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.73, ALogP 3.31, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): CC1CCC2C(=O)N3C(CCC(C)[C@@H]3c3ccc(-c4ccco4)cc3)C(=O)N2C1c1cccc(N2CCCC2=O)c1
InChIKey: ZIUOARXBOKYPGD-SDJLRKKWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 551.69, ALogP 6.12, HBA 4, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O
InChIKey: UAVNHVPXEVDNLG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.53, ALogP 4.73, HBA 6, HBD 2, PSA 89.01, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: RRXKSAUZALCZAG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.36, ALogP 0.97, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)c1c(N)n(CCCN2CCCC2=O)c2nc3ccccc3nc12
InChIKey: ILWLRBJWORNTMQ-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 409.49, ALogP 3.13, HBA 7, HBD 1, PSA 103.34, QED 0.65
Compound (SMILES): COc1ccc2[nH]c(SCC(O)c3cccc(Br)c3)nc2c1
InChIKey: FMKWYBVNJOCZOQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.28, ALogP 4.16, HBA 4, HBD 2, PSA 58.14, QED 0.65
Compound (SMILES): O=Cc1c(C(=O)O)n(CC(=O)O)c2ccccc12
InChIKey: QKVFMEOZPJBKTL-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 247.21, ALogP 1.24, HBA 4, HBD 2, PSA 96.6, QED 0.79
Compound (SMILES): CCOC1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIKey: HTCPWJGLIRJFIX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.34, ALogP 3.54, HBA 2, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): O=C(c1ccc(CSc2ccccc2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: ABLOVDMMKCRDNE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.54, ALogP 4.94, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): COCCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: NOTJZVQLRMNYII-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.38, ALogP 1.22, HBA 7, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): CCOc1ccc(OCC)c(S(=O)(=O)n2ccnc2C)c1
InChIKey: KOVDRGUHYHOKJK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.38, ALogP 2.23, HBA 6, HBD 0, PSA 70.42, QED 0.82
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(OC)cc3)o2)cc1
InChIKey: RJXPIRLXKYVBFH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 461.57, ALogP 3.75, HBA 8, HBD 0, PSA 102.6, QED 0.33
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCC1COc2ccccc2O1
InChIKey: ATPSBPZSJJADOL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.86, ALogP 4, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)OCO2)c1cccs1
InChIKey: AMCBPKMBXSZUQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.33, ALogP 2.28, HBA 5, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1N=C(S)Nc1cc(C)ccn1
InChIKey: GKICENBQLWJWFF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.53, ALogP 5.32, HBA 5, HBD 2, PSA 63.58, QED 0.26
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)nc1
InChIKey: RKFALKGSYROJBO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.48, ALogP 5, HBA 4, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): CC(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(C#N)c1)C2
InChIKey: QWZROIRDCJALCB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.37, ALogP 2.03, HBA 3, HBD 1, PSA 76.44, QED 0.86
Compound (SMILES): O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCCc1ccccc1
InChIKey: UMUAJLQEZAUXMT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.52, ALogP 2.11, HBA 6, HBD 2, PSA 101.05, QED 0.53