lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)c1ccc(-c2nc(-c3ccncc3)no2)cc1[N+](=O)[O-]
InChIKey: JBHBUKGOLUTQGD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.4, ALogP 4.34, HBA 7, HBD 0, PSA 98.19, QED 0.36
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC(C(=O)NCCCN2CCOCC2)C1
InChIKey: UFURVUSIFJQYLT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.01, ALogP 3.35, HBA 6, HBD 1, PSA 70.84, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)CC1
InChIKey: KHLVBKROGLPOEC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.49, ALogP 2.48, HBA 4, HBD 2, PSA 64.68, QED 0.8
Compound (SMILES): COc1ccccc1N(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1
InChIKey: FLMWGXRDCVBGMZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.54, ALogP 3.46, HBA 4, HBD 0, PSA 66.92, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C1CC(c2ccccc2O)=NO1
InChIKey: BXCUBTVDAHLOPB-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 346.77, ALogP 3.19, HBA 5, HBD 2, PSA 80.15, QED 0.89
Compound (SMILES): O=C(O)c1cccc(NC(S)=NC(NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1
InChIKey: GPWHVVCHKQBJTJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 9851 nM (pChEMBL 5.010000228881836)
Descriptors: MW 491.74, ALogP 4.12, HBA 5, HBD 4, PSA 133.93, QED 0.12
Compound (SMILES): CN1CCN(c2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)CC1
InChIKey: WMAJWZGKANIMBO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.41, ALogP 2.78, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)Nc3nc(C)cs3)o2)cc1
InChIKey: SPJDZQSRXOBJIS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.46, ALogP 3.16, HBA 8, HBD 1, PSA 90.14, QED 0.63
Compound (SMILES): CC(C)OC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1
InChIKey: SVFIJODYLOVXTG-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 344.44, ALogP 3.4, HBA 5, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): Cc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2C(N)=O)cc1
InChIKey: CNEBWDWIEPIIPY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.43, ALogP 3.71, HBA 5, HBD 3, PSA 98.21, QED 0.61
Compound (SMILES): COc1cc(N=c2ssnc2Cl)cc(OC)c1
InChIKey: YZALTYFOCATYBV-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): C[C@H](CO)NC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: NGOJVBATSPYRKC-USLZCFDFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.54, ALogP 3.81, HBA 4, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N2CCCC2)c(F)c1F
InChIKey: YTJNBTXLDHQUCF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 225.24, ALogP 2.51, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2cccs2)cs1
InChIKey: GQEAYYMVEMMALD-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 364.88, ALogP 4.85, HBA 5, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): Cc1n[nH]c(C)c1CCCCOc1ccccc1F
InChIKey: FBYTVXTWDMDMHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.33, ALogP 3.57, HBA 2, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: RPYILSGYYJOWHA-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 435.51, ALogP 4.11, HBA 8, HBD 1, PSA 95.07, QED 0.4
Compound (SMILES): COc1ccc(OCC(=O)Nc2sc3c(c2C(=O)NCC2CCCO2)CCC3)cc1
InChIKey: PZBAVFRGPOUBRQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.53, ALogP 3.17, HBA 6, HBD 2, PSA 85.89, QED 0.67
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)c1
InChIKey: GHSWAFXMCOVQIF-NVWLLVNRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 541.14, ALogP 7.59, HBA 4, HBD 0, PSA 42.43, QED 0.24
Compound (SMILES): O=S(=O)(c1cccs1)N1CCc2ccccc21
InChIKey: VKWXAKYBRFHZQC-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 265.36, ALogP 2.5, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)C2c2ccncc2)cnn1-c1ccccc1
InChIKey: YSJSVQQTJGSLKZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 445.52, ALogP 3.11, HBA 7, HBD 1, PSA 91.56, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NC(=O)COc2ccccc2-c2nc(C)no2)cc1
InChIKey: DMNOFHKWWINXEB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.36, ALogP 3.27, HBA 6, HBD 1, PSA 94.32, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCOc2ccccc2)c1
InChIKey: JEOQOTYOMLLFEI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 406.46, ALogP 1.89, HBA 6, HBD 1, PSA 102.01, QED 0.64
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(-c3cc(C)no3)ccc2C(C)C)cc1
InChIKey: REAZNUBARQAMAH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.53, ALogP 5, HBA 5, HBD 0, PSA 72.64, QED 0.54
Compound (SMILES): CCOCc1cc(C)nc(O)c1C#N
InChIKey: NFLFYAQXZHFLQE-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 192.22, ALogP 1.5, HBA 4, HBD 1, PSA 66.14, QED 0.79
Compound (SMILES): CCOCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
InChIKey: IRMXHWCFKQILQY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.4, ALogP 2.78, HBA 5, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCN(CCc2ccccc2)CC1
InChIKey: DRCGCJBXZNCPEW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 2.79, HBA 4, HBD 0, PSA 53.76, QED 0.67
Compound (SMILES): CC(C)CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1
InChIKey: QMRLGAVMJRMKMO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.36, ALogP 3.35, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCC3)c3ccc(S(=O)(=O)N4CCCC4)c1c23
InChIKey: FJZSFTDTAPXLGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.53, ALogP 1.97, HBA 5, HBD 1, PSA 103.86, QED 0.79
Compound (SMILES): O=C1N(Cc2ccccc2)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: UGLZBVXEMIODHZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 354.41, ALogP 3.95, HBA 2, HBD 2, PSA 56.33, QED 0.59
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)c(F)c1
InChIKey: PVELINLRHHCFTD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 316.33, ALogP 2.58, HBA 4, HBD 0, PSA 53.76, QED 0.82
Compound (SMILES): C=CCN1C(=O)C(CC(=O)Nc2ccccc2)N(Cc2ccccn2)C1=S
InChIKey: JBGHBMJIDWDFKQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.47, ALogP 2.59, HBA 4, HBD 1, PSA 65.54, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)N(Cc1ccco1)C(=O)/C2=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: NVWFNGRWBYLOQL-HZHRSRAPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.51, ALogP 3.72, HBA 8, HBD 1, PSA 98.71, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)c1cc(O)nc2ccccc12
InChIKey: CMCWVWIKMPQXMO-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.31, ALogP 3.2, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIKey: AMSGNSIEDDGIHP-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 404.51, ALogP 3.23, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): COc1ccc(N/C=C(/C(C)=O)c2ccccc2)cc1
InChIKey: IWFAYYOSQNBDSP-ATVHPVEESA-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 267.33, ALogP 3.74, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)CCN1CCN(C)CC1
InChIKey: RJIUTXJLYMTQDB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.37, ALogP 1.27, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1
InChIKey: CJHZAHXBFRCAFO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.53, ALogP 3.51, HBA 6, HBD 2, PSA 118.37, QED 0.61
Compound (SMILES): CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Cl)cc1Cl
InChIKey: TVDPOCVINOIXSD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 430.31, ALogP 5.72, HBA 4, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): CN(C)CCCN(Cc1ccccc1)C(S)=Nc1ccc(SC(F)F)cc1
InChIKey: KHGLQHIIRGJDIY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.57, ALogP 5.37, HBA 3, HBD 1, PSA 18.84, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)cc1C
InChIKey: LCGMIDAJDNXEAC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.51, ALogP 5.03, HBA 5, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccnc2)cc1
InChIKey: ROJINHVCDWTIDP-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 460.56, ALogP 3.62, HBA 5, HBD 1, PSA 74.77, QED 0.52
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(F)c(F)c3)c2)C1
InChIKey: XDASKVNQUSJGAR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.47, ALogP 3.32, HBA 5, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): CC(C)=C[C@H]1[C@@H](C(=O)Oc2ccccc2C(C)C)C1(C)C
InChIKey: ZLSWBDLJHFJFHB-RDJZCZTQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.42, ALogP 4.95, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): COc1cccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)c1OC
InChIKey: FKEDKBINFDHTCT-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 381.43, ALogP 3.28, HBA 4, HBD 3, PSA 88.69, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cc2ccccc2oc1=O
InChIKey: PSHLFTMJJZRDTR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.44, ALogP 4.7, HBA 6, HBD 0, PSA 83.96, QED 0.28
Compound (SMILES): CCOC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O
InChIKey: NXBPOPIEDGTTNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.33, ALogP 0.99, HBA 5, HBD 1, PSA 77.4, QED 0.84
Compound (SMILES): Cc1cccc(OCC(=O)NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: IAUGPTRYXDJNET-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.25, ALogP 2.64, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2Cl)cc1
InChIKey: XCBITDWNYGMMMX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.82, ALogP 2.82, HBA 4, HBD 3, PSA 83.12, QED 0.59
Compound (SMILES): O=C(NCCc1ccncc1)Nc1ccccc1Cl
InChIKey: BJRPWTHRTHRIFX-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 275.74, ALogP 3.1, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CCC(=O)c1ccccc1OCCN1C(=O)NC(C)(C)C1=O
InChIKey: FDBQBKSMIFMBBT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.35, ALogP 1.99, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C1CCC3=C([C@H](C)OC3=O)N1CC2
InChIKey: BTYBADZGKGWDHC-XLLULAGJSA-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 315.37, ALogP 2.6, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): COc1ccc(CCN(Cc2cc3cccc(C)c3n3nnnc23)C(=O)c2ccncc2)cc1OC
InChIKey: HCMWDZIBBPRUBA-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 482.54, ALogP 3.88, HBA 8, HBD 0, PSA 94.74, QED 0.33
Compound (SMILES): CCCC1c2ccc(C)n2CCN1C(=O)Nc1ccccc1Cl
InChIKey: XXGYLVGJPUMZGF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.85, ALogP 4.84, HBA 2, HBD 1, PSA 37.27, QED 0.86
Compound (SMILES): CCNc1oc(-c2ccc(OC)cc2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: XEEMITAGKWAECL-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 437.32, ALogP 4.38, HBA 6, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1
InChIKey: ARNGBSRPBQXTBD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.5, ALogP 3.27, HBA 4, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): Cc1ccc(-c2nn[nH]n2)cc1
InChIKey: BCCJIAZPYBJASR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 160.18, ALogP 1.18, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Cc1nc2cc(NC(=O)N(C)c3ccc4ccccc4c3)ccc2o1
InChIKey: WVFPLVHYQKUNBE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.38, ALogP 4.96, HBA 3, HBD 1, PSA 58.37, QED 0.56
Compound (SMILES): CCc1c(C)nc(N)nc1N1N=C1SCC#N
InChIKey: DLOHALUYYBFMDI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 248.31, ALogP 1.28, HBA 7, HBD 1, PSA 90.96, QED 0.87
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2ccc(OC)c(C)c2OC)C(C#N)=C(N)O1
InChIKey: BHVXBUSDYVYTHK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.45, ALogP 3.44, HBA 7, HBD 1, PSA 103.8, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1
InChIKey: IMSPEXQRHMXNCC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.48, ALogP 3.76, HBA 7, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)o1
InChIKey: KWYARAWBLOGQHJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.28, ALogP 4.23, HBA 4, HBD 0, PSA 69.17, QED 0.53
Compound (SMILES): CSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccnc2)n1C
InChIKey: HHBZCFGIIYGFQZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.45, ALogP 4.89, HBA 7, HBD 0, PSA 56.49, QED 0.45
Compound (SMILES): CCCc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: LMQXNURVVYWBSR-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 222.25, ALogP -0.09, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)c1ccccn1
InChIKey: BMPCWRYMQKTXDU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.36, ALogP 3.66, HBA 2, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: IDBMAFISEHGKRZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.49, ALogP 2.02, HBA 8, HBD 2, PSA 119.51, QED 0.57
Compound (SMILES): Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccncc1
InChIKey: BRWJFLULTKAOQX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 332.41, ALogP 2.06, HBA 8, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): CC(C)n1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: UBRGEODVBHYTHJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using Doxorubicin as an inducer - Set 2. (Class of assay: confirmatory) [Related pubchem assays: 1578, 1575 (Summary AID.)]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.47, ALogP 2.73, HBA 6, HBD 1, PSA 72.68, QED 0.54
Compound (SMILES): Cc1ccc(Oc2ncccc2COC(=O)Nc2ccccc2C)cc1
InChIKey: FKFDFNMKXADWLF-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 348.4, ALogP 5.24, HBA 4, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Oc2cc(C)nc(O)c2[N+](=O)[O-])cc1
InChIKey: LRLBEYQRFVERTQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.26, ALogP 2.23, HBA 7, HBD 1, PSA 111.79, QED 0.52
Compound (SMILES): Cc1nnc2sc(SCc3cccc(Cl)c3)nn2c1=O
InChIKey: LYTZFYGVCIXOGQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 324.82, ALogP 2.8, HBA 7, HBD 0, PSA 60.15, QED 0.69
Compound (SMILES): c1ccc(-c2cn3nc(-c4ccccc4)cnc3n2)cc1
InChIKey: FSZCGHRDZGICOK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 272.31, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): COc1cccc(N2CCN(C(=O)CCCCCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1
InChIKey: HPVCHLPOBCTNHH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.54, ALogP 2.61, HBA 6, HBD 1, PSA 87.64, QED 0.53
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)cc1OCC
InChIKey: AJGXIACFXALGGM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 543.64, ALogP 2.33, HBA 8, HBD 1, PSA 116.17, QED 0.42
Compound (SMILES): CCOC(=O)C1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Cl)cc2)C1
InChIKey: PSZLALONARSCAZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.83, ALogP 2.72, HBA 6, HBD 1, PSA 88.43, QED 0.75
Compound (SMILES): CCCCc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: DTMISLBSBVGBLZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.51, ALogP 3.78, HBA 3, HBD 1, PSA 48.72, QED 0.81
Compound (SMILES): COc1ccc(-c2csc3nc(-c4ccccc4F)oc(=O)c23)cc1OC
InChIKey: YIZNYBHCGKMSHI-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 383.4, ALogP 4.74, HBA 6, HBD 0, PSA 61.56, QED 0.51
Compound (SMILES): CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(C(N)=O)CC2)s1
InChIKey: JQLCEUVWDMPPII-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.99, ALogP 1.73, HBA 8, HBD 1, PSA 127.5, QED 0.71
Compound (SMILES): Cn1c(=O)c2ncn(CC(=O)NC3CCCCCC3)c2n(C)c1=O
InChIKey: BJUUIOGWFNUWQF-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 333.39, ALogP 0.27, HBA 7, HBD 1, PSA 90.92, QED 0.82
Compound (SMILES): CC(C)Cn1cc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2c1=O
InChIKey: IBDNQAXUHUJIHV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.96, ALogP 4.67, HBA 4, HBD 1, PSA 57.58, QED 0.64
Compound (SMILES): CCc1c(C)nc2cc(-c3ccccc3)nn2c1O
InChIKey: JROWXNNIYBVTIV-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 253.31, ALogP 2.97, HBA 4, HBD 1, PSA 50.42, QED 0.76
Compound (SMILES): O=C(CSc1ccccn1)Nc1cccc2ccccc12
InChIKey: GYPSGPPMQLIXPK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.38, ALogP 3.97, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CCN(CC)C(=O)Cc1cc(C(=O)O)c2ccccc2n1
InChIKey: LDKRGZXVMWXCDL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.33, ALogP 2.34, HBA 3, HBD 1, PSA 70.5, QED 0.92
Compound (SMILES): CCCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)cc1
InChIKey: BCDITPKABGOGEN-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.53, ALogP 4.77, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(C)c(C)c3)no2)c1
InChIKey: FBPULHRMKRCQGB-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 352.39, ALogP 4.23, HBA 5, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1CCSc2sccc2C1=O
InChIKey: HIDVSNSFUZYINN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.38, ALogP 3.14, HBA 4, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): COc1ccccc1CNc1cc(-c2cccc(C#N)c2)ncn1
InChIKey: HNQRMLVIJJUBQT-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 316.36, ALogP 3.64, HBA 5, HBD 1, PSA 70.83, QED 0.78
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccccn2)CC1
InChIKey: NYMBVWUZYDVROA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.37, ALogP 0.94, HBA 4, HBD 0, PSA 53.51, QED 0.82
Compound (SMILES): CC(=O)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O
InChIKey: AIFGMUQKEOBNOJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.19, ALogP 3.87, HBA 3, HBD 0, PSA 51.21, QED 0.77
Compound (SMILES): CC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C(F)(F)F)N1C
InChIKey: XCMMTCYZFGSLPG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.29, ALogP 1.11, HBA 4, HBD 2, PSA 61.44, QED 0.4