lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)s2)o1
InChIKey: BWCYERUVGVLUSU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.3, ALogP 2.89, HBA 5, HBD 1, PSA 76.38, QED 0.82
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(N(C)C)cc3)nc3ncccn23)cc1
InChIKey: HQRWDHBXRGKCDN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.43, ALogP 4.51, HBA 5, HBD 1, PSA 45.46, QED 0.59
Compound (SMILES): COc1ccccc1CC(=O)NC1CC(C)(C)NC(C)(C)C1.Cl
InChIKey: DQEOWQINVVIRJI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.43, ALogP 2.66, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): COc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1
InChIKey: XOMMIHLZMNIJFR-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 332.37, ALogP 2.83, HBA 7, HBD 1, PSA 77.75, QED 0.61
Compound (SMILES): Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIKey: TTYSIUHVAUMLIP-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 246.27, ALogP 1.04, HBA 4, HBD 1, PSA 72.63, QED 0.62
Compound (SMILES): N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2Cl)sc2c(O)cc(O)nc12
InChIKey: JQVITNRTEXVLTA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.31, ALogP 4.62, HBA 7, HBD 3, PSA 106.24, QED 0.53
Compound (SMILES): CCc1ccc(Nc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1
InChIKey: SBDVDOOSKMYOKF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 363.85, ALogP 5.08, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): CCOC(=O)c1sc2nc(CC(C)C)c3c(c2c1N)CCC3
InChIKey: HNTNAANASYHTEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.44, ALogP 3.74, HBA 5, HBD 1, PSA 65.21, QED 0.87
Compound (SMILES): CC1CC(=O)N(c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)C1=O
InChIKey: DQQXYHCCMVMWPL-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 373.8, ALogP 3.76, HBA 5, HBD 1, PSA 92.55, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)CSc2nc[nH]n2)no1
InChIKey: LWZZAPXREYFXAD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.26, ALogP 0.83, HBA 6, HBD 2, PSA 96.7, QED 0.77
Compound (SMILES): CC12CC(NC(=O)N1Cc1ccccc1)c1cc(Cl)ccc1O2
InChIKey: RLTCGGPMJODAEL-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 328.8, ALogP 4.11, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1cc(OC)c(-n2c(C)cc(C=O)c2C)cc1Cl
InChIKey: HWRWKIYYTNGOHK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.75, ALogP 3.58, HBA 4, HBD 0, PSA 40.46, QED 0.81
Compound (SMILES): CCCCN(C)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O
InChIKey: YJPJEUXNPDWBIR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.58, ALogP 3.78, HBA 6, HBD 1, PSA 72.16, QED 0.33
Compound (SMILES): CCOC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: XQBNPFPSRBLFHV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.29, ALogP 2.9, HBA 6, HBD 0, PSA 82.33, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1
InChIKey: IFELNMZHPRGXOR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 564.61, ALogP 2.71, HBA 7, HBD 2, PSA 125.12, QED 0.45
Compound (SMILES): CCn1c(C)c(C(C)=O)c(NCc2ccccc2)nc1=S
InChIKey: DJEKBHPIXFUTHY-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 301.42, ALogP 3.76, HBA 5, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): Cc1cccc(-c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n2C)c1
InChIKey: ZHCOWBGFPSLAOM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 399.55, ALogP 3.86, HBA 7, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): COc1cc(CN2CCNC(=O)C2CC(=O)N2CCCO2)cc(OC)c1
InChIKey: YHHRGHSHTKIUFN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.41, ALogP 0.56, HBA 6, HBD 1, PSA 80.34, QED 0.8
Compound (SMILES): O=C1CC(N2CCN(c3ccccc3)CC2)C(=O)N1Cc1ccc(Cl)cc1
InChIKey: UDRAQRVIKXTMNC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.88, ALogP 2.79, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): CN(Cc1ccccc1)C(=O)COc1ccc(-c2nnco2)cc1
InChIKey: QHZSBEARJCINKH-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 323.35, ALogP 2.77, HBA 5, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): CCOCC(=O)Nc1ccc(C)c(Cl)c1
InChIKey: KJAFRBKCPFHYHF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 227.69, ALogP 2.62, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)n1ncc2c(C)cccc21
InChIKey: LIHWHVWLHOZSOS-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 281.32, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): CCC(C)N1C(=O)/C(=C/Nc2cccc(C(F)(F)F)c2)C(=O)NC1=S
InChIKey: WZJUDUYVANMNHB-XYOKQWHBSA-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 371.38, ALogP 3.04, HBA 4, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): Nn1c(C2CCCCC2)nc2ccccc2c1=O
InChIKey: UTXWCFSTRZXNQG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 243.31, ALogP 2.16, HBA 4, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): COc1ccc(-c2nnc(S)n2N)c(OC)c1
InChIKey: ZSYOXTJPMZAWDA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.3, ALogP 0.96, HBA 7, HBD 2, PSA 75.19, QED 0.63
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(F)c1
InChIKey: GCOXQBBUHWDHRI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.29, ALogP 4.14, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): COC(=O)[C@]1(C)CC[C@@]2(C)CC[C@@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@@]4(C)CC[C@@]3(C)C2C1
InChIKey: JFACETXYABVHFD-LQSRWFAZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.65, ALogP 6.79, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)c2cccnc2C(=O)O)c(OC)c1
InChIKey: FXLNOGIMIKDPAW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.29, ALogP 2.05, HBA 5, HBD 2, PSA 97.75, QED 0.88
Compound (SMILES): c1ccc(C2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1
InChIKey: VKCHACDTSFSPJM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.48, ALogP 4.54, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: IFCTWWURXPONBJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.44, ALogP 5.14, HBA 6, HBD 2, PSA 110.57, QED 0.33
Compound (SMILES): COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O
InChIKey: AHHBCCSJKYJOLS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.34, ALogP 2.63, HBA 5, HBD 1, PSA 68.53, QED 0.87
Compound (SMILES): COc1ccc(-c2c(NC(=O)C(C)C)n(C)c3ccccc3c2=O)cc1
InChIKey: YRKZTAHIKWJNGX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.42, ALogP 3.81, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCC4)c(=O)c3c2)cc1
InChIKey: RALARCMDNLCFQN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.54, ALogP 3.56, HBA 4, HBD 3, PSA 108.13, QED 0.55
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CC1Oc2ccccc2NC1=O
InChIKey: GPQCCTCARGVBJJ-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 324.38, ALogP 2.82, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): C=CCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc(O)cc1=O
InChIKey: DPQVSZAVFNPNOK-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 360.48, ALogP 3.01, HBA 6, HBD 1, PSA 72.19, QED 0.48
Compound (SMILES): CCCCCC1CC(CC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1
InChIKey: USYPSOXZEGPBPI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.91, ALogP 4.06, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccco1
InChIKey: BTEYKWXBKQXAHV-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 348.42, ALogP 3.14, HBA 4, HBD 2, PSA 88.41, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2nccnc2C(=O)O)cc1C
InChIKey: OQKMVONUCUTJBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.28, ALogP 2.04, HBA 4, HBD 2, PSA 92.18, QED 0.89
Compound (SMILES): CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2)s1
InChIKey: AKLBIJAHADISHT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.45, ALogP 2.89, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): CC1=Nn2c(nnc2C2CCCCC2)SC1
InChIKey: MHRYLMWIBKZLRT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.34, ALogP 2.66, HBA 5, HBD 0, PSA 43.07, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1
InChIKey: DRTGMAWTMKMCDY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1030 nM (pChEMBL 5.986999988555908)
Descriptors: MW 406.57, ALogP 3.69, HBA 5, HBD 0, PSA 59.5, QED 0.71
Compound (SMILES): CCC1(CC)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21
InChIKey: BUZHKGXZGKMOHM-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 327.43, ALogP 2.85, HBA 4, HBD 3, PSA 78.01, QED 0.71
Compound (SMILES): O=C(NCc1ccco1)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1
InChIKey: XENGVELZLYGIBJ-UKTHLTGXSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.2, ALogP 3.32, HBA 5, HBD 2, PSA 97.62, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)c1c(C)cc(C)nc1SCC(=O)Nc1ccc(C)c(C)c1
InChIKey: GHFZLIUBUSEQLW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.58, ALogP 5.31, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1c(Oc2cc(C)cc(C)c2)nc2ccccn2c1=O
InChIKey: LSJQTWCTMPIGRY-FOWTUZBSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.41, ALogP 3.57, HBA 7, HBD 0, PSA 93.69, QED 0.38
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC(=O)OC)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC3CC3)C(=O)N2C1=O
InChIKey: QXLKXHGQACBPEC-JPXDGAFASA-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 457.48, ALogP 0.85, HBA 7, HBD 0, PSA 121.37, QED 0.34
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIKey: XBVDZNROKFMWLL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.37, ALogP 1.59, HBA 7, HBD 1, PSA 116.24, QED 0.56
Compound (SMILES): CC(C)(C)c1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: OLWIOBBJLBPIJD-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 412.58, ALogP 4.99, HBA 6, HBD 1, PSA 67.77, QED 0.48
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1
InChIKey: IONFHWANFSEYKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 6203 nM (pChEMBL 5.210000038146973)
Descriptors: MW 367.41, ALogP 1.5, HBA 5, HBD 2, PSA 93.19, QED 0.62
Compound (SMILES): Cc1[nH]c2nc(SCC(=O)c3ccc([N+](=O)[O-])cc3)nc-2cc1Br
InChIKey: SIXUFPCRMWZDMV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.25, ALogP 3.86, HBA 6, HBD 1, PSA 101.78, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)c2cn(Cc3cc(C)ccc3C)c3nc(C)ccc3c2=O)cc1
InChIKey: XLBMJJDZGVWJKT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.49, ALogP 4.91, HBA 4, HBD 0, PSA 51.96, QED 0.46
Compound (SMILES): O=C(CCOc1ccccc1)NCc1ccccc1
InChIKey: SLTBEBSIBTXWJA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 2.77, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc(C(C)=O)c2)cc1OC
InChIKey: YEPVNZOCKQTFIC-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 330.41, ALogP 3.94, HBA 4, HBD 2, PSA 59.92, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N(C)Cc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1
InChIKey: WUPQSNFWLHFMRG-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 463.38, ALogP 5.29, HBA 4, HBD 0, PSA 51.02, QED 0.41
Compound (SMILES): N=C(NOS(=O)(=O)c1ccc(Br)cc1)c1ccncc1
InChIKey: WOHYBDHDSUHELX-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 356.2, ALogP 2.08, HBA 5, HBD 2, PSA 92.14, QED 0.5
Compound (SMILES): O=C(Nc1cc(Cl)ccc1N1CCCCC1)c1cccs1
InChIKey: MJMBCHAYJMARPU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.85, ALogP 4.64, HBA 3, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1ccc(-c2nc(-c3ccccn3)no2)cc1
InChIKey: GACWELRRCMKDCW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)c(OC)c1
InChIKey: QCIRJZNNQOUEGL-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 416.48, ALogP 4.56, HBA 5, HBD 1, PSA 73.59, QED 0.46
Compound (SMILES): CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1N=C(S)Nc1ccccc1
InChIKey: WABWYBYEMDVSRE-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 435.55, ALogP 5.77, HBA 4, HBD 3, PSA 71.95, QED 0.24
Compound (SMILES): CN1C(=O)c2ccccc2C(C(=O)NCC2CCCO2)C1c1c[nH]c2ccccc12
InChIKey: LPGNLWZFYXQVTR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.48, ALogP 3.37, HBA 3, HBD 2, PSA 74.43, QED 0.7
Compound (SMILES): CC(C)(C)c1nc(SCC(=O)NNC(=O)c2ccccc2)c2ccccc2n1
InChIKey: KUUJHMPVWPOXRN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.5, ALogP 3.48, HBA 5, HBD 2, PSA 83.98, QED 0.4
Compound (SMILES): O=C1CC(c2c(F)cccc2Cl)c2c(ccc3ccccc23)N1
InChIKey: JLSBGLCGMJLBHS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.77, ALogP 5.11, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC
InChIKey: JMZQLABMAKATBU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.42, ALogP 1.44, HBA 6, HBD 0, PSA 89.29, QED 0.78
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)cc1
InChIKey: SLJAUEPRDFEAAA-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 401.49, ALogP 2.95, HBA 6, HBD 2, PSA 101.15, QED 0.31
Compound (SMILES): Cc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(C)c1C(=O)Nc1ccccc1
InChIKey: SRCBJXRXPFYTJR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 469.52, ALogP 4.9, HBA 7, HBD 1, PSA 113.06, QED 0.24
Compound (SMILES): COc1ccc(N2CCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: PROGPZHETJREQH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.57, ALogP 3.77, HBA 7, HBD 1, PSA 87.66, QED 0.45
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2coc(C)n2)cc1
InChIKey: RKWQCZSVULEZDQ-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 = 7943282.3 nM (pChEMBL 2.0999999046325684)
Descriptors: MW 356.45, ALogP 3.86, HBA 4, HBD 0, PSA 63.41, QED 0.67
Compound (SMILES): Cn1nc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C(=O)O
InChIKey: JSPPWDNAGCEJFZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.27, ALogP 1.14, HBA 6, HBD 2, PSA 102.68, QED 0.88
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(SCc3ccccc3)o2)SC1=S
InChIKey: LSOPXFMCYXTKBT-JYRVWZFOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.5, ALogP 3.86, HBA 6, HBD 1, PSA 70.75, QED 0.46
Compound (SMILES): Cn1cc[n+](C)c1P(=S)(c1ccccc1)c1ccccc1.[Cl-]
InChIKey: OJQCZHSGEOGXGG-UHFFFAOYSA-M
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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.39, ALogP 1.61, HBA 2, HBD 0, PSA 8.81, QED 0.53
Compound (SMILES): O=C1/C(=C/c2ccncc2)SC(=S)N1N1CCOCC1
InChIKey: PPMHZCJITGOGQO-LUAWRHEFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.4, ALogP 1.53, HBA 6, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): c1ccc(OCCn2c(-c3ccco3)nc3ccccc32)cc1
InChIKey: YFXYPPMYYWKFQS-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 304.35, ALogP 4.38, HBA 4, HBD 0, PSA 40.19, QED 0.55
Compound (SMILES): CCN1CCN(CCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: OZPXGHWLZCULDI-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 268.79, ALogP 2.36, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC(=O)N1CCCc2ccccc21
InChIKey: QCPWWWBTUSZYMF-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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 2.65, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): O=c1c2ccccc2c2ccccc2c(=O)n1CC1CCCO1
InChIKey: TWXNAQPMENKMJN-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 307.35, ALogP 2.69, HBA 4, HBD 0, PSA 48.3, QED 0.73
Compound (SMILES): Cc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1C
InChIKey: OETXXFCDWMZGKQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.32, ALogP 2.51, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): O=C(c1ccco1)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIKey: WGXYCFDMOFLIDN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 37.46 nM (pChEMBL 7.429999828338623)
Descriptors: MW 345.36, ALogP 3.23, HBA 7, HBD 1, PSA 85.84, QED 0.6
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCC(C)CC1
InChIKey: CABFEBBOJPREEP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.45, ALogP 4.69, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): COc1ccccc1Nc1c([N+](=O)[O-])cncc1[N+](=O)[O-]
InChIKey: DLCAXRMCEPKZTC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.24, ALogP 2.65, HBA 7, HBD 1, PSA 120.43, QED 0.66
Compound (SMILES): CCCc1oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2c1C(=O)OCC
InChIKey: SOCRSDFUFQUFAI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.48, ALogP 4.37, HBA 6, HBD 1, PSA 94.84, QED 0.55
Compound (SMILES): c1cnc(SCCOc2cccc3ccccc23)nc1
InChIKey: FZRICGVLOQVALD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.37, ALogP 3.8, HBA 4, HBD 0, PSA 35.01, QED 0.4
Compound (SMILES): O=C(Nc1cccc(F)c1)NC1CCCCCCC1
InChIKey: KQBMETCMIIYQPE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.34, ALogP 4.06, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C#N)cc1OCC
InChIKey: IBFHNZDUBMGVSG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.47, ALogP 2.86, HBA 6, HBD 2, PSA 103.69, QED 0.62
Compound (SMILES): CC(C)c1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1
InChIKey: NHMJZEMLHXRQTM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.5, ALogP 2.91, HBA 5, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): O=S1(=O)N=C(Nc2nncs2)c2ccccc21
InChIKey: AWGSASMHCRGOHV-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 266.31, ALogP 1.1, HBA 6, HBD 1, PSA 84.31, QED 0.84
Compound (SMILES): CN(C)CCCOc1ccc(NC2c3ccccc3CSc3ccccc32)cc1.O=C(O)C(=O)O
InChIKey: HNMQLFHSLFPGFW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.58, ALogP 5.82, HBA 4, HBD 1, PSA 24.5, QED 0.5
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)C1CC(=O)N(Cc2ccco2)C1
InChIKey: PPDJTQGEKUYODN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.36, ALogP 2.42, HBA 7, HBD 0, PSA 98.67, QED 0.62