lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N(C(C)C)C(C)C)cn2)cc1OCC
InChIKey: WBTIOSDWIFNYPK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.64, ALogP 3.76, HBA 7, HBD 1, PSA 101.07, QED 0.48
Compound (SMILES): O=C(COC(=O)Cc1ccc2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: IJWDGZDNPWEWQS-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 460.51, ALogP 1.97, HBA 7, HBD 1, PSA 111.24, QED 0.63
Compound (SMILES): CCN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C1CCS(=O)(=O)C1
InChIKey: FVUUVWGUYVREEU-FMIVXFBMSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 532.64, ALogP 2.03, HBA 7, HBD 0, PSA 118.13, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cnccc1NC1CCCCC1
InChIKey: CORWJUKXATVWNW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.26, ALogP 2.73, HBA 4, HBD 1, PSA 68.06, QED 0.63
Compound (SMILES): CN(C)CCCN1C(=O)C2CCc3[nH]c4ccccc4c3C2C1=O
InChIKey: KZMAERTZQFDECQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.41, ALogP 2.13, HBA 3, HBD 1, PSA 56.41, QED 0.88
Compound (SMILES): Cc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1
InChIKey: ZPXIMGVYGXNAJH-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 458.54, ALogP 0.53, HBA 7, HBD 1, PSA 110.48, QED 0.52
Compound (SMILES): O=C(NC(=S)Nn1cnnc1)c1cccc(Br)c1
InChIKey: QHFVVVNLGBSWFN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.18, ALogP 1.3, HBA 5, HBD 2, PSA 71.84, QED 0.81
Compound (SMILES): O=C(Nc1ccc2nc(SCCOc3ccccc3Cl)sc2c1)c1ccco1
InChIKey: GIVUCBXUYKCZAC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.94, ALogP 5.97, HBA 6, HBD 1, PSA 64.36, QED 0.29
Compound (SMILES): Cc1cc(N(CC(=O)O)S(C)(=O)=O)ccc1Br
InChIKey: YLWSJYZXOZXEIQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 322.18, ALogP 1.61, HBA 3, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): COc1ccc(/C=C2/N=C(SC3CCOC3=O)N(c3cccc(OC)c3)C2=O)cc1
InChIKey: YOIAKAGZABNQGK-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.48, ALogP 3.5, HBA 7, HBD 0, PSA 77.43, QED 0.54
Compound (SMILES): CCN(CCO)c1ccc(-n2c(N)c(C(=O)OC)c3nc4ccccc4nc32)cc1
InChIKey: VKTAJKWBQUDFIB-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 405.46, ALogP 2.76, HBA 8, HBD 2, PSA 106.5, QED 0.48
Compound (SMILES): COC(=O)CC1Oc2ccc(C)cc2NC1=O
InChIKey: GSPIARUBRADJEA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 235.24, ALogP 1.26, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3=NCCS3)c3ccccc3n2)cc1C
InChIKey: GBWFUYLBTCRFAT-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 361.47, ALogP 4.35, HBA 4, HBD 1, PSA 54.35, QED 0.74
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: NSRZQHDFVXUABR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.44, ALogP 5.05, HBA 5, HBD 1, PSA 85.13, QED 0.38
Compound (SMILES): COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1OC1OC(CO)C(O)C(O)C1O
InChIKey: OZBAVEKZGSOMOJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.41, ALogP 0.35, HBA 10, HBD 5, PSA 159.05, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C#N)cc2)on1
InChIKey: GVXAIGQENUIKCO-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 227.22, ALogP 2.11, HBA 4, HBD 1, PSA 78.92, QED 0.85
Compound (SMILES): C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1
InChIKey: IWGCSJGRLLQWQD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.57, ALogP 4.02, HBA 8, HBD 1, PSA 86.11, QED 0.29
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)N2CCOCC2)c2ccccc2n1
InChIKey: VYEPTUPZAGHKGY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.43, ALogP 3.77, HBA 4, HBD 0, PSA 51.66, QED 0.71
Compound (SMILES): COCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1C
InChIKey: WUCNYSBFFCEBPV-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 386.48, ALogP 3.11, HBA 6, HBD 2, PSA 93.21, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)OC(C)C)c(C)n3S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QYXZQKVANFTBAV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 540.66, ALogP 5.17, HBA 7, HBD 1, PSA 111.54, QED 0.32
Compound (SMILES): Cc1noc(C)c1CN(C(S)=NC1CC2CCC1C2)c1ccccc1
InChIKey: VVZGPQIKDROWTH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.51, ALogP 4.77, HBA 3, HBD 1, PSA 41.63, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: ITSGMHNUBJEVSR-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 418.33, ALogP 3.71, HBA 5, HBD 1, PSA 72.47, QED 0.74
Compound (SMILES): Cc1ccc(-c2c[n+](CC(=O)Nc3cc(=O)n(C)c(=O)n3C)c3n2CCC3)cc1.[Cl-]
InChIKey: SLBWYHNPBOSEFM-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 394.46, ALogP 0.73, HBA 6, HBD 1, PSA 81.91, QED 0.66
Compound (SMILES): CC1CCOC2(O1)C(=O)N(CN1CCN(c3ccccc3F)CC1)c1ccccc12
InChIKey: LBQXLIVUYMIKEB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 411.48, ALogP 2.93, HBA 5, HBD 0, PSA 45.25, QED 0.78
Compound (SMILES): COc1ccccc1CNC(=O)c1csc2c1CCCC2
InChIKey: OBGMAHKACQHVTJ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 10046.9 nM (pChEMBL 5)
Descriptors: MW 301.41, ALogP 3.57, HBA 3, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12
InChIKey: SNGBUPRRCXXPHP-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 407.52, ALogP 4.36, HBA 8, HBD 0, PSA 65.08, QED 0.41
Compound (SMILES): N#CC(C#N)=Cc1cc2ccccc2nc1N1CCOCC1
InChIKey: CLLGGNPSZVGIJD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.33, ALogP 2.5, HBA 5, HBD 0, PSA 72.94, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: JKRSPBLHWXGHIQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.53, ALogP 3.07, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): O=C(Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIKey: BPPKSTRNRPVONX-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 360.33, ALogP 1.05, HBA 8, HBD 0, PSA 127.65, QED 0.58
Compound (SMILES): CCC(c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
InChIKey: BLEAGDQCDRKTLY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 424.48, ALogP 2.86, HBA 8, HBD 0, PSA 68.54, QED 0.6
Compound (SMILES): CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O
InChIKey: RBJVSBWYQBJPGU-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 451.57, ALogP 2.34, HBA 5, HBD 1, PSA 96.75, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1
InChIKey: GGMVCJBLDURXMQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.47, ALogP 2.75, HBA 5, HBD 0, PSA 62.74, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIKey: JROHUDZYXHGVJU-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 299.35, ALogP 1.62, HBA 5, HBD 1, PSA 106.54, QED 0.67
Compound (SMILES): O=C(CN1CCCc2ccccc21)NCc1ccccc1Cl
InChIKey: MIHLWVRNJLCNCT-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 314.82, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nnc(CC(C)(C)C)s2)cc1
InChIKey: AHTPYRHNFNHCNG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 325.46, ALogP 3.24, HBA 5, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): Cl.O=C(COc1ccccc1F)NC1CCN(Cc2ccccc2)CC1
InChIKey: HRFMALWSPSTYQI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.41, ALogP 2.99, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): COC(=O)C1CCN(C(=O)C2CCCCC2)CC1
InChIKey: OJLQUGBQWUBQHC-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 253.34, ALogP 1.98, HBA 3, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): COc1ccc(-n2nc3c(N4CCCC(C(=O)NCc5ccc(C)cc5)C4)nnc(C)c3c2C)cc1
InChIKey: HTLZCOHYNKOERW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.6, ALogP 4.28, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: UNMCLLSZYBHDDE-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 334.44, ALogP 1.36, HBA 5, HBD 1, PSA 67.23, QED 0.9
Compound (SMILES): CN1C(=O)C2(Nc3ccccc3-c3nc4ccccc4n32)c2ccccc21
InChIKey: SFSPAIAVOJLFOM-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 352.4, ALogP 3.81, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIKey: CSEXJDYMRNMXLB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.95, ALogP 3.38, HBA 5, HBD 0, PSA 63.68, QED 0.73
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CCc2nc3cccnc3n2Cc2cccs2)c1
InChIKey: ANYDLXHXHRPQAT-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 450.56, ALogP 4.91, HBA 7, HBD 1, PSA 78.27, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1OC
InChIKey: LMCLPSIPGTZIMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.55, ALogP 3.32, HBA 5, HBD 2, PSA 100.73, QED 0.57
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: HPWJRVZENLKKAK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 541.08, ALogP 7.13, HBA 5, HBD 2, PSA 94.88, QED 0.23
Compound (SMILES): CC(C)CN=C(S)Nc1ccc(F)cc1
InChIKey: KZEXFJANMGCARM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 226.32, ALogP 3.18, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCCCC3)c(OC)c1OC
InChIKey: WJBPJIUVOLMDGR-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 403.48, ALogP 2.95, HBA 6, HBD 1, PSA 83.09, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)CC1
InChIKey: DYRHXWAUDBJYOI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 454.96, ALogP 3.27, HBA 6, HBD 0, PSA 83.99, QED 0.69
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)N(C)C)nc2n1
InChIKey: AQZMZPWMKVYCMS-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 265.34, ALogP 0.92, HBA 6, HBD 0, PSA 63.39, QED 0.77
Compound (SMILES): COC(=O)CCC(=O)NNC(=O)Cc1ccccc1
InChIKey: HLRABJIVDCLZDN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.28, ALogP 0.33, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCOC(=O)CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/NC(=O)OCc4ccccc4)[C@@H]3CC[C@@H]2C1=O
InChIKey: GXEBUQUUUJQKNT-WKTBIONASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 501.54, ALogP 0.97, HBA 9, HBD 3, PSA 154.83, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CCCCC1
InChIKey: KILHPEKCZPGRBP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.51, ALogP 3.23, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccc3cccnc23)c(F)c1
InChIKey: OSSAVVPMAWFGFZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.29, ALogP 3.5, HBA 3, HBD 1, PSA 65.78, QED 0.79
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1
InChIKey: NJDZHVTZBBYKHM-HXUWFJFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.94, ALogP 4.6, HBA 7, HBD 0, PSA 79.13, QED 0.4
Compound (SMILES): CC1CCCN(CCCOc2ccccc2-c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: FLDPSEXGBRGAQE-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 309.45, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CCOC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIKey: GTKARLRAAHIIHX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.46, ALogP 4.18, HBA 6, HBD 0, PSA 65.07, QED 0.58
Compound (SMILES): CC12CCC(C(=O)Nc3ccccc3)(C(Br)C1=O)C2(C)C
InChIKey: JLKGVIGPYYRFHH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.26, ALogP 3.78, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc(-c3csnn3)o2)c1
InChIKey: GQJYDGFCSQTZBT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.27, ALogP 4.48, HBA 4, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2noc3c2CSc2ccccc2-3)cc1
InChIKey: KTWNESDNYCGVCT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.4, ALogP 4.4, HBA 5, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCc1cccc(C(=O)O)c1
InChIKey: TVQODRIHYSLJCY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 353.45, ALogP 3.88, HBA 5, HBD 1, PSA 68.01, QED 0.65
Compound (SMILES): N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: GXOHVCNJTONGJV-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 428.84, ALogP 4.08, HBA 8, HBD 0, PSA 117.48, QED 0.47
Compound (SMILES): COc1ccccc1N=C(S)N(Cc1ccc(C)cc1)Cc1ccccn1
InChIKey: TULKCIBSKRYRTN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.51, ALogP 5.02, HBA 3, HBD 1, PSA 37.72, QED 0.37
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCCC3)CC2)c1
InChIKey: NXARXKYVLYDIOQ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.63, ALogP 3.39, HBA 4, HBD 1, PSA 76.72, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NC(S)=NCC(c2cccnc2)N2CCOCC2)c1
InChIKey: KXNHJWSJIQOVHG-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 402.52, ALogP 2.87, HBA 6, HBD 2, PSA 68.21, QED 0.42
Compound (SMILES): CC(C)C(OC(=O)CCC(=O)Nc1nccs1)C(=O)NC1CCCCC1
InChIKey: KEHZQTOTUGHQPF-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 381.5, ALogP 2.88, HBA 6, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): COCCOCCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: IROSNQOXEUSVTN-VAWYXSNFSA-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 322.41, ALogP 3.87, HBA 4, HBD 0, PSA 36.28, QED 0.59
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)c1cccc(C(F)(F)F)c1
InChIKey: OTICARRAKZKIBS-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.3, ALogP 4.07, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)CC1
InChIKey: CHJUIQCNIJBZKF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.93, ALogP 2, HBA 5, HBD 2, PSA 106.34, QED 0.6
Compound (SMILES): CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: XYQJQMIREABVSW-UIOOFZCWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 479.57, ALogP 5.58, HBA 3, HBD 1, PSA 74.68, QED 0.5
Compound (SMILES): O=C(NCCCn1ccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: VYHFLUPKIDICTR-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 439.47, ALogP -0.31, HBA 7, HBD 2, PSA 122.63, QED 0.43
Compound (SMILES): CCC(C(=O)NCc1ccccc1Cl)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: UXNXLDSNWXCNRV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.94, ALogP 4.84, HBA 5, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): CCOC(=O)/C(C#N)=C\C=C1C=CN(C)C=C1
InChIKey: AXXFEWVWZFNYQV-XGICHPGQSA-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 230.27, ALogP 1.9, HBA 4, HBD 0, PSA 53.33, QED 0.42
Compound (SMILES): O=C(NC(=S)N(CC1CCC1)CC1CCCO1)c1cccc([N+](=O)[O-])c1
InChIKey: LNAUEMNSCSWIKP-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 377.47, ALogP 2.89, HBA 5, HBD 1, PSA 84.71, QED 0.47
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)c(C)c1
InChIKey: ZMVJJKRWVLSBSH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.42, ALogP 3.36, HBA 5, HBD 1, PSA 68.4, QED 0.6
Compound (SMILES): CCC(=O)C1=C(NCCc2nc3ccccc3[nH]2)CCCC1=O
InChIKey: CANWRCHVDARGEV-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 311.38, ALogP 2.68, HBA 4, HBD 2, PSA 74.85, QED 0.8
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccccc1
InChIKey: SQSRYUZEGSGIEL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3250 nM (pChEMBL 5.48799991607666)
Descriptors: MW 319.36, ALogP 3.87, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccco1
InChIKey: UCBLJHHGZULHKH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.74, ALogP 3.83, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): O=C(c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)N1CCN(c2ccccc2F)CC1
InChIKey: DPPCDERPQRCHKO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.49, ALogP 3.1, HBA 4, HBD 0, PSA 60.93, QED 0.54
Compound (SMILES): Fc1cccc(Cl)c1CSc1nnc2ccccn12
InChIKey: GUDZEAGDEUWWJC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.75, ALogP 3.81, HBA 4, HBD 0, PSA 30.19, QED 0.69
Compound (SMILES): O=C(Nc1ccncc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIKey: NTFVZHDDKUHFIR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.36, ALogP 2.11, HBA 5, HBD 1, PSA 88.6, QED 0.85
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COC(=O)C1=COCCO1
InChIKey: JEXAAUJKJISBBF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.31, ALogP 1.4, HBA 5, HBD 0, PSA 65.07, QED 0.79
Compound (SMILES): COc1ccc(C(=O)n2cnc(N)n2)cc1
InChIKey: VEXFYFAQGTUUIQ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  2729.49 nM (pChEMBL 5.564000129699707)
Descriptors: MW 218.22, ALogP 0.56, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): COc1cc(C2Nn3c(nnc3-c3ccccc3OC)S2)ccc1O
InChIKey: CSEQQWVZCXOADR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.41, ALogP 3.02, HBA 8, HBD 2, PSA 81.43, QED 0.74
Compound (SMILES): COc1ccc(C2=NN(C(=O)CSc3nnc(C)n3C)C(c3ccco3)C2)cc1
InChIKey: FWAXSKYVWIRPPG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 411.49, ALogP 3.2, HBA 8, HBD 0, PSA 85.75, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2F)o1
InChIKey: ACXRZVUTMUPFDC-AWEZNQCLSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.46, ALogP 4.57, HBA 6, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C(=O)N3)cc1OC
InChIKey: KKZXPKNNWWLGJN-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 574.56, ALogP 3.23, HBA 7, HBD 3, PSA 131.52, QED 0.4