lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2cccnc2C(=O)N1C1CCCCC1
InChIKey: QDXKFLMQKVEENF-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 230.27, ALogP 2.01, HBA 3, HBD 0, PSA 50.27, QED 0.69
Compound (SMILES): Cc1cccnc1NC(=S)NC(=O)/C=C/c1ccco1
InChIKey: WZXQVRHEKYFHOG-VOTSOKGWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.34, ALogP 2.51, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cnc(O)nc1O
InChIKey: AVTGCIMHLRJHJD-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 280.67, ALogP 2.19, HBA 5, HBD 4, PSA 107.37, QED 0.67
Compound (SMILES): Cc1ccc(CSCC(N)C(=O)O)cc1
InChIKey: QOAPFSZIUBUTNW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.31, ALogP 1.64, HBA 3, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): COC(=O)C(COC(=O)c1c(F)cccc1F)NC(=O)c1c(F)cccc1F
InChIKey: FKFQYFNFXJNQEB-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 399.3, ALogP 2.37, HBA 5, HBD 1, PSA 81.7, QED 0.6
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1ccccc1Cl
InChIKey: GWXGHOHYHYJJFY-DHZHZOJOSA-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 246.7, ALogP 2.55, HBA 2, HBD 1, PSA 52.89, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)/C=C/c2ccc(C)o2)n1
InChIKey: FYUFBWLTXJJOEA-AATRIKPKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.31, ALogP 3, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2snnc2c1
InChIKey: TTXSFUXPVMCFAY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.32, ALogP 3.34, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIKey: LYWDIIVFZCSLDR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.38, ALogP 2.23, HBA 5, HBD 3, PSA 130.44, QED 0.55
Compound (SMILES): COC1CCCCC1NCCc1ccccc1.O=C(O)C(=O)O
InChIKey: APSAUVMDRPUUEF-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 233.35, ALogP 2.78, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1ccco1
InChIKey: IFWFCWFLKNJJHR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.48, ALogP 3.01, HBA 4, HBD 2, PSA 88.41, QED 0.58
Compound (SMILES): Clc1cccc(Cl)c1CN1CCN(c2ncccn2)CC1
InChIKey: BHSOUEBEUIAATC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 323.23, ALogP 3.11, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): O=C(COc1ccccc1)OCc1cc2ccccc2nc1O
InChIKey: DWZRWIMHLBSBPP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.32, ALogP 3.06, HBA 5, HBD 1, PSA 68.65, QED 0.73
Compound (SMILES): Cc1sc2nc(SC(C)C)nc(N)c2c1C
InChIKey: RLMSXADPWFACKT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 253.4, ALogP 3.39, HBA 5, HBD 1, PSA 51.8, QED 0.66
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(C(=O)O)cc1
InChIKey: KSKPEOGMDRQSLQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.43, ALogP 3.67, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCOc1ccc(CC(=O)C2=C(N3CCOCC3)CC(C)(C)CC2=O)cc1OCC
InChIKey: AIGZCAKCCCZISE-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 415.53, ALogP 3.57, HBA 6, HBD 0, PSA 65.07, QED 0.61
Compound (SMILES): O=C(COC(=O)c1ccco1)Nc1nc2ccccc2s1
InChIKey: BODZJVXYAGVYMB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.31, ALogP 2.68, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nnc2-c2ccoc2C)cc1
InChIKey: RAYLUHWCPALEPO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.52, ALogP 3.53, HBA 7, HBD 1, PSA 82.18, QED 0.6
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3cc(F)ccc3F)cc2)co1
InChIKey: UHAOWUPPQBFFEU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.35, ALogP 3.73, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc2c(c1)OCCO2
InChIKey: QCEOJUUGOITIIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.78, ALogP 2.48, HBA 5, HBD 1, PSA 77.1, QED 0.89
Compound (SMILES): COc1ccc2[nH]c3nc(SCC(=O)NNC(=O)c4ccc(OC)c(OC)c4)nnc3c2c1
InChIKey: SLYNKXZVJIIDSL-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 468.5, ALogP 2.09, HBA 9, HBD 3, PSA 140.35, QED 0.27
Compound (SMILES): O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccc(Cl)cc1
InChIKey: IWDMSWPBGSXUCP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 350.76, ALogP 1.52, HBA 5, HBD 2, PSA 97.64, QED 0.74
Compound (SMILES): Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: RFTKKJMESXPXLC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.74, ALogP 3.94, HBA 3, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCN(CC)CC
InChIKey: TVENUVYAZPGIJN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.58, ALogP 3.76, HBA 7, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(C)cc1
InChIKey: VFVQAJPWUZIXAB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.46, ALogP 2.71, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCOC(=O)C1CCCN(C(c2ccccn2)c2c(C)[nH]c3ccccc23)C1
InChIKey: FPXBSNFPTGKXLT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.49, ALogP 4.24, HBA 4, HBD 1, PSA 58.22, QED 0.68
Compound (SMILES): Cc1cc(C)c(OCCCCNCc2ccccc2)c(Cl)c1.O=C(O)C(=O)O
InChIKey: MOSMWUBTTLVXHC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.86, ALogP 4.91, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): O=c1cc(N2CCCCC2)[nH]c(=O)n1C1CCCCC1
InChIKey: CASZZVGZZSFOLG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.37, ALogP 2.03, HBA 4, HBD 1, PSA 58.1, QED 0.9
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(Cl)c(C(=O)O)cc12
InChIKey: XAXVLCUBBKMCJX-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 287.71, ALogP 3.08, HBA 4, HBD 1, PSA 68.01, QED 0.74
Compound (SMILES): CCOc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1
InChIKey: JHCQIWMUTFQEPM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.5, ALogP 2.94, HBA 6, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccccc2Cl)cn1
InChIKey: KGNTURBTSFOMRB-CCEZHUSRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.72, ALogP 4.28, HBA 4, HBD 1, PSA 74.28, QED 0.56
Compound (SMILES): O=C(CCN1C(=O)S/C(=C/c2ccccc2)C1=O)Nc1ccc(O)c(C(=O)O)c1
InChIKey: QHMCLPNHDMELKT-MHWRWJLKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  91590 nM (pChEMBL 4.038000106811523)
Descriptors: MW 412.42, ALogP 3.16, HBA 6, HBD 3, PSA 124.01, QED 0.49
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCC(=O)NC(C(=O)OC)C(C)C)nc21
InChIKey: SYKGCJIGRJXLTP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.5, ALogP 2.57, HBA 8, HBD 1, PSA 99, QED 0.34
Compound (SMILES): CCCCN1C(=O)C2(NNc3ccccc3O2)c2ccccc21
InChIKey: GIARZSALMUOKQS-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 309.37, ALogP 3, HBA 4, HBD 2, PSA 53.6, QED 0.91
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCC(C(N)=O)CC1
InChIKey: BHLPQIGVDPICMK-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 409.51, ALogP 0.88, HBA 5, HBD 1, PSA 110.01, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc(Cl)c1
InChIKey: NNOLHIYETJFEDS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(Cc3ccco3)C(C)=O)C2=O)cc1
InChIKey: GQPNLKRCZXLHHC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.41, ALogP 2.75, HBA 5, HBD 0, PSA 80.06, QED 0.7
Compound (SMILES): CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1ccc(O)nc1
InChIKey: YNMORSZDEJNDCS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.25, ALogP 3.58, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3ccccc3O)CC2)cc1
InChIKey: GFPWEINMRWMQTM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.33, ALogP 2.63, HBA 5, HBD 1, PSA 69.85, QED 0.7
Compound (SMILES): CC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: PNECGUUYYFRKDY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.47, ALogP 3.21, HBA 10, HBD 1, PSA 111.56, QED 0.49
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)C1c1ccc(C)o1
InChIKey: HZTWOFYKMYMTPN-KNTRCKAVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.41, ALogP 4.12, HBA 6, HBD 1, PSA 81.26, QED 0.45
Compound (SMILES): CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCC2
InChIKey: VSXGXGUMPCSONU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.36, ALogP 2.4, HBA 4, HBD 0, PSA 49.15, QED 0.83
Compound (SMILES): COc1cc(N/C=C\c2nnnn2-c2ccc(Cl)cc2)c(C(C)=O)cc1OC
InChIKey: XAZDWILYDZENDC-HJWRWDBZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.84, ALogP 3.62, HBA 8, HBD 1, PSA 91.16, QED 0.61
Compound (SMILES): COCCNC(=O)C(c1ccccc1C)N(CCOC)C(=O)Cn1nnc2ccccc21
InChIKey: FNLSAMQWKBHYKH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 439.52, ALogP 1.72, HBA 7, HBD 1, PSA 98.58, QED 0.46
Compound (SMILES): CCNc1nc(Oc2ccc(C(=O)OC)cc2)nc(N(C)C)n1
InChIKey: QFXDMBNBBATTKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.35, ALogP 1.95, HBA 8, HBD 1, PSA 89.47, QED 0.81
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)O)n1C
InChIKey: WIORZJUMOCARCL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.32, ALogP 1.67, HBA 6, HBD 1, PSA 77.24, QED 0.84
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2ccoc2C)CC1
InChIKey: GVDWRXYBRHVWAN-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 385.46, ALogP 3.62, HBA 5, HBD 0, PSA 68.98, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)ccc1Br
InChIKey: JBYOOBFPJFPAIM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.36, ALogP 3.4, HBA 5, HBD 1, PSA 92.51, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F
InChIKey: SIDHNHXRHRVNBJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.47, ALogP 3.84, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): Cc1sc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C
InChIKey: FSFGDIJWLCOULW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.53, ALogP 4.66, HBA 4, HBD 2, PSA 64.92, QED 0.75
Compound (SMILES): CCOC(=O)c1c(N)sc2c(OC)c(Br)ccc12
InChIKey: IEHYVYZADVHGFF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.2, ALogP 3.43, HBA 5, HBD 1, PSA 61.55, QED 0.88
Compound (SMILES): NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIKey: QVMZLLLNHPRRCY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.4, ALogP 1.78, HBA 6, HBD 4, PSA 108.72, QED 0.24
Compound (SMILES): CSc1ccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: CVJXDUOFAHRPRJ-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 397.59, ALogP 4.87, HBA 3, HBD 2, PSA 44.37, QED 0.49
Compound (SMILES): O=S(=O)(NCc1c(Cl)cccc1Oc1ccccc1)c1ccc(F)cc1
InChIKey: FFCDCTDPRLINOW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.85, ALogP 4.75, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.Cl
InChIKey: MAXXGLADEQFYDW-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 317.31, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: OCYWWYJGFGTKMV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.36, ALogP 4.08, HBA 5, HBD 0, PSA 82.58, QED 0.4
Compound (SMILES): Cc1ccc(C)c(NC2=NCCCS2)c1
InChIKey: AXBCMDYSVYIPKV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 220.34, ALogP 3.21, HBA 3, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cc(Cl)nc3ccccc23)cc1
InChIKey: IDSGYYPVCFUWSX-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 1661 nM (pChEMBL 5.78000020980835)
Descriptors: MW 324.77, ALogP 4.34, HBA 3, HBD 1, PSA 59.06, QED 0.58
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1
InChIKey: QXDXZQAGNCQLAG-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 288.4, ALogP 2.53, HBA 6, HBD 2, PSA 99.62, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1CN(C)C(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIKey: YJXWSKXUWSQPRE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.34, ALogP 4.16, HBA 4, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): N#C/C(=C(/O)c1ccco1)c1nc2ccccc2s1
InChIKey: FZMOVWVPQOHLKQ-LCYFTJDESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.3, ALogP 3.84, HBA 5, HBD 1, PSA 70.05, QED 0.57
Compound (SMILES): CCCCOc1ccc(C2(C)NC(=O)NC2=O)cc1
InChIKey: QVVCPCUAQMNMNT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.31, ALogP 1.92, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): Cn1nc(-c2ccccc2)c(N2CCCCC2)cc1=O
InChIKey: QHGSXQXSYJZXHR-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 269.35, ALogP 2.44, HBA 4, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): COCCSc1ccccc1C(=O)NCCCn1ccnc1
InChIKey: TXQNAJYADFBDPN-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 319.43, ALogP 2.44, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): CC(C)c1cc(CNC(=O)CC2C(=O)NCCN2CC2CCCCC2)on1
InChIKey: PBXAVNFAFHJKPG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.5, ALogP 2.19, HBA 5, HBD 2, PSA 87.47, QED 0.76
Compound (SMILES): COc1ccc(NCc2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIKey: OMBQKQQJNXNBLU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.97, ALogP 5.83, HBA 6, HBD 1, PSA 51.97, QED 0.35
Compound (SMILES): O=C1CN(CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc2N1
InChIKey: NNTVITOGWCJGPJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.21, ALogP 3.39, HBA 3, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): COc1ccc(-c2nc(=S)c3c(n2CCN2CCOCC2)CC(C)(C)OC3)cc1
InChIKey: WDQXYYFNCTWQIZ-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 415.56, ALogP 3.47, HBA 7, HBD 0, PSA 48.75, QED 0.7
Compound (SMILES): COc1ccc(C(=O)c2c[nH]cc2-c2ccccc2)cc1
InChIKey: RIZKZYOQACEMDQ-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 277.32, ALogP 3.92, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): CC1(C)CC2=Nc3ccccc3N(C(=O)C3CC3)C(c3ccco3)C2=C(O)C1
InChIKey: JMPKNUNWGKSYNX-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 376.46, ALogP 5.48, HBA 4, HBD 1, PSA 66.04, QED 0.75
Compound (SMILES): c1csc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1
InChIKey: QKHFJHUZUJHDTR-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 386.44, ALogP 4.49, HBA 7, HBD 0, PSA 62.06, QED 0.46
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)o1
InChIKey: JPKNSROXUVNHTP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 416.33, ALogP 3.29, HBA 6, HBD 1, PSA 84.5, QED 0.7
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)CCl)c1Cl
InChIKey: VLXYASFDMTYSIL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.53, ALogP 3.48, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccccn2)cc1
InChIKey: SCURZIMNLJCSTB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.49, ALogP 4.67, HBA 3, HBD 2, PSA 61.02, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: HYADUXBMAKLSLV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.47, ALogP 4.71, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc2nc(N3CCN(c4ccccc4)CC3)ccc2c1)N1CCCCC1
InChIKey: ZCRINRUVOISNTQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.58, ALogP 3.74, HBA 5, HBD 0, PSA 56.75, QED 0.62
Compound (SMILES): CC(C)C(=O)Nc1c(-c2cccc(Cl)c2)c(=O)c2ccccc2n1C
InChIKey: HCJQIHLUYFINSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 354.84, ALogP 4.45, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c(OC)cc1Br
InChIKey: PWXRRJPMBROVPZ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 469.36, ALogP 2.61, HBA 5, HBD 0, PSA 76.15, QED 0.67
Compound (SMILES): COc1ccc(-n2c(S)nnc2CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: OXINFOCVQNVNLB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.58, ALogP 2.28, HBA 8, HBD 2, PSA 106.42, QED 0.51
Compound (SMILES): O=C(OCc1ccccc1)C1CCCN1C(=O)c1cccs1
InChIKey: BBHSFCJBRGSXFO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.39, ALogP 3.1, HBA 4, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CNC(=O)C2CCCCC2)cc1
InChIKey: BMFFAMBVMPFUDT-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 367.47, ALogP 0.69, HBA 4, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): Cc1nc(O)c2oc3ccc(Cl)cc3c2n1
InChIKey: MIYFSEUAWRUWBR-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 234.64, ALogP 3.04, HBA 4, HBD 1, PSA 59.15, QED 0.65
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc4c(C)nc5ccccc5c4o3)CC2)c1C
InChIKey: DLDHDIRQCIPVKR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.49, ALogP 4.87, HBA 4, HBD 0, PSA 49.58, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1)NCCSCc1ccccc1
InChIKey: GNZFKPRTACAROG-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 285.41, ALogP 3.28, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)n1C
InChIKey: PZOPMNWHCYCCBI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.35, ALogP -0.04, HBA 6, HBD 1, PSA 88.84, QED 0.79
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCN3C(=O)c4ccccc4C3=O)nnc12
InChIKey: ARXWKWKCVPTGGE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.47, ALogP 2.8, HBA 8, HBD 0, PSA 89.57, QED 0.37
Compound (SMILES): COc1cc(C2c3[nH]c4ccccc4c3CCN2Cc2cn(C)nc2C)ccc1F
InChIKey: NOYOFUBRBSSIHI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.49, ALogP 4.51, HBA 4, HBD 1, PSA 46.08, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(Cl)cc1Cl)CC3
InChIKey: SHXBJFXIBSBMMB-YRNVUSSQSA-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 387.22, ALogP 4.35, HBA 4, HBD 1, PSA 72.19, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccs3)CC2)cc1
InChIKey: QONPDRVSDNJLBQ-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 409.53, ALogP 1.77, HBA 6, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CCSc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: FBQRAUYWPYPYIE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.46, ALogP 3.67, HBA 5, HBD 0, PSA 66.69, QED 0.46