lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(N)=O)C(c2ccccc2F)n2nc(CCCO)nc2N1
InChIKey: DHXIGPMOFAFMES-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 331.35, ALogP 1.12, HBA 6, HBD 3, PSA 106.06, QED 0.76
Compound (SMILES): COCCNCCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIKey: IEEIWVCTGBUFTI-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 322.63, ALogP 3.11, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2nc3ccccc3[nH]2)cc1
InChIKey: PWWBXDZPEIYGDP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.37, ALogP 2.35, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): COC(=O)c1sc2nc(CSc3ccc(Br)cc3)nc(O)c2c1C
InChIKey: QPQCKWIATNPHEC-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 425.33, ALogP 4.55, HBA 7, HBD 1, PSA 72.31, QED 0.49
Compound (SMILES): COc1ccc(C)cc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: KSWPVCMBIXZYKD-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 444.92, ALogP 3.69, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): Cc1cc(C(=O)COC(=O)CCc2nc(O)c3ccccc3n2)c(C)n1CC1CCCO1
InChIKey: PPRLQBCDDOVUBQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.5, ALogP 3.29, HBA 8, HBD 1, PSA 103.54, QED 0.43
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)C(C)C)cc3)sc2c1
InChIKey: KLFJSJWKLKGLIU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 369.52, ALogP 4.74, HBA 4, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): Clc1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChIKey: LCBAEKUWBPNRFM-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 303.77, ALogP 4.08, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): NNC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2
InChIKey: LADPDEPRZHCLOS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.41, ALogP 2.1, HBA 5, HBD 2, PSA 80.9, QED 0.3
Compound (SMILES): COc1cccc(CNCCc2c[nH]c3ccccc23)c1OC.Cl
InChIKey: YVZVLRXIXVLLLP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.4, ALogP 3.52, HBA 3, HBD 2, PSA 46.28, QED 0.66
Compound (SMILES): CC(C)C(=O)C1=Cc2cc([N+](=O)[O-])ccc2OC1N1CCOCC1
InChIKey: FQFOANNTVMYKIM-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 332.36, ALogP 2.25, HBA 6, HBD 0, PSA 81.91, QED 0.62
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3cccc(O)c32)cc1
InChIKey: XMROZBZTONELSX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 294.31, ALogP 2.62, HBA 5, HBD 2, PSA 88.5, QED 0.89
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(CC)c(C)cc2C#N)OC(N)=C(C#N)C1c1ccccc1
InChIKey: QDVFTAYXCDMNDL-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 460.56, ALogP 4.24, HBA 8, HBD 1, PSA 122.02, QED 0.48
Compound (SMILES): CCN1CCCC1CNCc1cccc(OC)c1OCc1ccccc1F.Cl
InChIKey: DLUGQEIMVOZLDU-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 372.48, ALogP 3.99, HBA 4, HBD 1, PSA 33.73, QED 0.72
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccc(C)cc21
InChIKey: VOVIPIOGQBXGFC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.44, ALogP 3.82, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)n(C)c1=O
InChIKey: UKCHFACKSWAWST-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 382.42, ALogP -0.27, HBA 7, HBD 0, PSA 84.62, QED 0.73
Compound (SMILES): CC1CN(S(=O)(=O)N2CCOCC2)CCN1S(=O)(=O)N1CCOCC1
InChIKey: INUYHHZXZAEKOY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.51, ALogP -1.85, HBA 6, HBD 0, PSA 99.7, QED 0.55
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCC2)cc1OC
InChIKey: WDWMRUREGOTZBW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.47, ALogP 1.45, HBA 5, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)CC(c2ccccc2)c2cccc(C)c2O)cc1OC
InChIKey: GLRGJNKSMLFADF-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 419.52, ALogP 4.6, HBA 4, HBD 2, PSA 67.79, QED 0.53
Compound (SMILES): CCSC(=Nc1ccccc1)Nc1ccccc1
InChIKey: MPEOQDWRNNKKCP-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 256.37, ALogP 4.54, HBA 2, HBD 1, PSA 24.39, QED 0.64
Compound (SMILES): Cc1ccc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1
InChIKey: TXBBCCNMFHSUFW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 494.6, ALogP 3.21, HBA 8, HBD 1, PSA 115.38, QED 0.51
Compound (SMILES): CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1CC1CCCCC1
InChIKey: YKHLJYOPFGGASP-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 348.45, ALogP 1.4, HBA 5, HBD 1, PSA 78.68, QED 0.84
Compound (SMILES): Nc1cccnc1Sc1ccc(Cl)cc1
InChIKey: VCARWBZQPAPLQA-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 236.73, ALogP 3.47, HBA 3, HBD 1, PSA 38.91, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(C(=O)CNC(=O)c3cn(-c4ccccc4OC)c(=O)c4ccccc34)CC2)cc1
InChIKey: GWZZVWUEKGSPEF-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 526.59, ALogP 3.09, HBA 7, HBD 1, PSA 93.11, QED 0.4
Compound (SMILES): CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: XKWNOZCOPQHDHP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.43, ALogP 1.42, HBA 3, HBD 1, PSA 69.72, QED 0.91
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1
InChIKey: UMYJDYIJDNJMLT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.5, ALogP 2.65, HBA 5, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(OCCN2CCOCC2)c(OC)c1
InChIKey: DLXMHZZNXJZVPJ-XDJHFCHBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 437.5, ALogP 2.96, HBA 7, HBD 1, PSA 93.05, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(=O)N1CCCC1
InChIKey: FVMCJJNEODUMKA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.45, ALogP 2.1, HBA 4, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): CCN(CCCNC(=O)CN1C(=O)COc2ccccc21)c1ccccc1
InChIKey: HMXMKGFAJOGSPU-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 367.45, ALogP 2.44, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): O=C(c1ccc(OC2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCCC1
InChIKey: OQVXDKSWQJSIEZ-JXMROGBWSA-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 404.55, ALogP 4.87, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(C(=O)N(C)Cc2ccco2)ccc1Sc1ccc(Cl)cc1
InChIKey: ACLHHSXTBPKXHE-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 414.91, ALogP 5.31, HBA 4, HBD 1, PSA 62.55, QED 0.59
Compound (SMILES): CCOC(=O)c1nc(NCCc2ccccc2)sc1C
InChIKey: PWMKNXQNIPVSRQ-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 290.39, ALogP 3.28, HBA 5, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): O=C(Nc1cccnc1Cl)c1cc2c(s1)-c1ccccc1OC2
InChIKey: VTVDJABBRNFHDM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.81, ALogP 4.61, HBA 4, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIKey: TUPKRMNNUUAPMH-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 467.55, ALogP 3.15, HBA 7, HBD 1, PSA 83.73, QED 0.46
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2ncn1Cc1cccnc1
InChIKey: JGBLNXMLFYAUQW-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 303.33, ALogP 2.03, HBA 6, HBD 0, PSA 65.6, QED 0.58
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)NCC1CCCO1
InChIKey: ZWMDMJVXLFVQFP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 279.29, ALogP 0.84, HBA 5, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)CN(C)Cc1cccc(F)c1
InChIKey: CCKHOZLCLWMZDK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.43, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCOC(=O)c1nc2sc3c(c2c(=O)n1C(C)C(=O)OCC)CCCC3
InChIKey: RIZVEGIITHUUPF-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 378.45, ALogP 2.64, HBA 8, HBD 0, PSA 87.49, QED 0.74
Compound (SMILES): N#Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: TWZNJILEAWQUTE-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 413.46, ALogP 2.14, HBA 6, HBD 1, PSA 116.57, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2c(-c3ccccc3)noc2C)cc1
InChIKey: MMAZNGNGGCMZLU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.43, ALogP 4.49, HBA 6, HBD 1, PSA 56.74, QED 0.55
Compound (SMILES): CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c(C)n1
InChIKey: OOSFQCUDCMJFRJ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.62, ALogP 6.1, HBA 5, HBD 0, PSA 55.2, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)Nc2ccccc2OC)c(OC)c1
InChIKey: WLTJEJHOQMFWPW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.41, ALogP 1.73, HBA 6, HBD 3, PSA 114.99, QED 0.63
Compound (SMILES): CC(=O)c1nc(N2C(=O)CC(Cc3ccc(C)cc3)C2=O)sc1C
InChIKey: WNAMEALLLJFHIN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 3.08, HBA 5, HBD 0, PSA 67.34, QED 0.63
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: CNVCCFAYQTVEHY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.47, ALogP 4.84, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1ccccc1-n1c(O)cc(=O)nc1SCC(=O)N1CCOCC1
InChIKey: LOHHDZWKMGQUIJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.42, ALogP 1.2, HBA 7, HBD 1, PSA 84.66, QED 0.65
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)CC1
InChIKey: YYKIMQSEPGRNIT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.54, ALogP 2.4, HBA 4, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): Cn1c(=O)cc(Nc2ccccc2)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21
InChIKey: UWHPGBMOMNSDQL-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 436.47, ALogP 3.58, HBA 7, HBD 1, PSA 78.03, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)N(CCO)Cc1ccccc1
InChIKey: DGWGAGAIWPHDOA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.44, ALogP 2.5, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): O=[N+]([O-])c1c(NCCO)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2nonc12
InChIKey: ZGOHIWSDVBOJMF-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.43, ALogP 1.59, HBA 11, HBD 2, PSA 139.26, QED 0.41
Compound (SMILES): CCOC(=O)C(C)Sc1ncc(OC)c(Sc2ccc(Cl)cc2)n1
InChIKey: KWSKTILLAJVKSQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.91, ALogP 4.33, HBA 7, HBD 0, PSA 61.31, QED 0.3
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1N
InChIKey: UYRPNLFHJPKNBU-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 357.23, ALogP 2.84, HBA 4, HBD 2, PSA 81.42, QED 0.82
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(C)c1ccc([N+](=O)[O-])cc1
InChIKey: AQTSRWYAMQUSHJ-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 388.38, ALogP 3.14, HBA 7, HBD 1, PSA 117, QED 0.44
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCCc1ccccc1
InChIKey: GGTIUZCSWICMDI-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  1980 nM (pChEMBL 5.703000068664551)
Descriptors: MW 413.43, ALogP 1.95, HBA 7, HBD 1, PSA 111.01, QED 0.4
Compound (SMILES): CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C)c(C)c1
InChIKey: SAPPQZUBZSQFCJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.51, ALogP 0.62, HBA 5, HBD 1, PSA 100.62, QED 0.77
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)NCC3CCCO3)sc2c1Cl
InChIKey: DZLICXXRCLRGEG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.26, ALogP 4.13, HBA 4, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CC(=O)NN1C(=O)c2ccccc2NC1c1ccco1
InChIKey: NEIXJVKXKJQHIM-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 271.28, ALogP 1.9, HBA 4, HBD 2, PSA 74.58, QED 0.87
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIKey: YMOISUKBUIDFMU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.53, ALogP 2.05, HBA 3, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): Clc1ccccc1CN1CCN(c2ccccc2)CC1
InChIKey: UDOBKOKKWOJYNO-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 286.81, ALogP 3.66, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccc(OC)cc2)cc1
InChIKey: VXTUZSQTARTLQG-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 574.68, ALogP 6, HBA 7, HBD 2, PSA 106.78, QED 0.25
Compound (SMILES): CCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: ISUQSTHPGPVQRE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 354.43, ALogP 1.15, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): O=C(NCCCO)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: DWIMHQMDFFIXQO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.35, ALogP -0.04, HBA 4, HBD 3, PSA 98.74, QED 0.54
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(Cl)cc21.O=S(=O)([O-])CCO
InChIKey: AZGQAPMOUWXYTA-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.81, ALogP 4.5, HBA 2, HBD 0, PSA 20.26, QED 0.66
Compound (SMILES): CC(c1nccs1)N(C)C(=O)c1cn(Cc2cccc3ccccc23)nn1
InChIKey: RSNQKJZSCJJIGO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.47, ALogP 3.77, HBA 6, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): CCOC(=O)Cc1cnc(NC(=O)c2ccccc2)s1
InChIKey: AIOLYWIAVAVRPW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.34, ALogP 2.5, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CCOCc1c(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)oc2ccccc12
InChIKey: JSOCHVVRPGVNNJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.54, ALogP 3.32, HBA 7, HBD 1, PSA 115.15, QED 0.47
Compound (SMILES): CCN(C(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C)c1ccc(OC)cc1
InChIKey: AUOWKWAALSHJAC-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 482.54, ALogP 4.56, HBA 7, HBD 0, PSA 78.59, QED 0.35
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc(-c2cccc(O)c2)on1
InChIKey: ANTIJPSHNPWRJD-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 312.33, ALogP 2.06, HBA 6, HBD 2, PSA 93.18, QED 0.68
Compound (SMILES): O=Cc1cn(Cc2ccc(F)cc2Cl)c2ccccc12
InChIKey: OMEHTJZBGICJMA-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 287.72, ALogP 4.29, HBA 2, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1ccc(OC(F)F)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FTKUDXKVHCOKMI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.28, ALogP 5.26, HBA 2, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): COc1cccc(N=Nc2ccc3cccnc3c2O)c1
InChIKey: YEAKWKSISFROGX-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 279.3, ALogP 4.36, HBA 5, HBD 1, PSA 67.07, QED 0.72
Compound (SMILES): Cl.OCCNc1nc2ccccc2n1CCN1CCCCC1
InChIKey: JFCJRUHDPDLMJT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 288.4, ALogP 1.93, HBA 5, HBD 2, PSA 53.32, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1OC
InChIKey: FCVKDGZDUJYPSH-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 315.33, ALogP 2.07, HBA 7, HBD 0, PSA 80.75, QED 0.85
Compound (SMILES): CC(NS(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1)c1ccccc1
InChIKey: WCVGOWNFUIKTJU-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 384.5, ALogP 3.41, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C2/C=C(c3ccc4c(c3)CCCC4)OC2=O)cc1
InChIKey: DNQCQDKYXIGPBU-MOSHPQCFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.44, ALogP 4.61, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(COC(=O)c3ccc(Cl)cc3)c(-c3ccccc3)nn2C)cc1
InChIKey: LMSPXAYQWOLEEI-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 480.97, ALogP 5.24, HBA 6, HBD 0, PSA 78.26, QED 0.35
Compound (SMILES): CCn1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c1C
InChIKey: SJZBCPCCKCUITD-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.01, ALogP 5.69, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2)CC1
InChIKey: VMNODDBQWFIWMT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.45, ALogP 1.18, HBA 5, HBD 0, PSA 78, QED 0.79
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)CSc1nc(C2CC2)nc2c1cnn2-c1ccccc1
InChIKey: STFJYJGXSAAKHN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.54, ALogP 3.77, HBA 8, HBD 1, PSA 90.52, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1C
InChIKey: JCLKWVXQKPKKNG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.4, ALogP 0.18, HBA 6, HBD 1, PSA 90.17, QED 0.86
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(Br)cc3)c2c1
InChIKey: RDAZZZVMBUMUDB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.28, ALogP 3.84, HBA 2, HBD 2, PSA 54.12, QED 0.68
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/SC(=S)N(NC(=O)c2cccnc2)C1=O
InChIKey: UIUJAHVQPDDKSA-SEYXRHQNSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 = 55410 nM (pChEMBL 4.260000228881836)
Descriptors: MW 382.43, ALogP 1.95, HBA 6, HBD 2, PSA 91.4, QED 0.61
Compound (SMILES): CCCc1cc(O)nc(NCCc2ccccc2)n1
InChIKey: ZVFSYCMRJIAMGZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 257.34, ALogP 2.79, HBA 4, HBD 2, PSA 58.04, QED 0.84
Compound (SMILES): COC(=O)C1(C)NC(c2ccccc2C)C2C(=O)N(c3ccc(F)cc3)C(=O)C21
InChIKey: HPUXACWYEUDBLN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.42, ALogP 2.52, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CC(=O)c1ccc(N2CCN(CC(O)c3ccccc3)CC2)cc1
InChIKey: NEWYVECYIRUPJC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 324.42, ALogP 2.74, HBA 4, HBD 1, PSA 43.78, QED 0.86
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)N(C)Cc2ccco2)c[nH]1
InChIKey: LRWDUVKQQBGHNR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.32, ALogP 1.22, HBA 5, HBD 1, PSA 92.61, QED 0.84
Compound (SMILES): CCCCC1=C([O-])C2N=CC=CC2=[N+](c2ccccn2)C1=O
InChIKey: VAQLYROEVRIWEI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 295.34, ALogP 1.52, HBA 4, HBD 0, PSA 68.39, QED 0.79
Compound (SMILES): Nc1ccnn1Cc1cccnc1
InChIKey: PXWHIPMNNBFUIO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 174.21, ALogP 0.91, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: NWNIQJJURVNCOW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 390.42, ALogP 1.94, HBA 7, HBD 1, PSA 107.61, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: IFNWATDGEYDLRY-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 318.78, ALogP 2.81, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): CN(c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: KUJQDQINXXICPM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69497 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 398.44, ALogP 4, HBA 5, HBD 0, PSA 89.75, QED 0.44