lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: PLBHSZGDDKCEHR-LFYFAGGJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.51, ALogP 2.37, HBA 6, HBD 2, PSA 100.9, QED 0.69
Compound (SMILES): N#C/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(O)cc1
InChIKey: GRVPLNXGNWRXNH-GHXNOFRVSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 308.29, ALogP 2.67, HBA 5, HBD 2, PSA 91.58, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCCSc2ccccn2)cc1
InChIKey: AOZADGCVPIOPEO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.37, ALogP 2.61, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2c1
InChIKey: KYXTWHJZADAXOZ-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 355.42, ALogP 3.37, HBA 5, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc2)s1
InChIKey: WJXBOIFGMCKVJZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.46, ALogP 3.09, HBA 11, HBD 2, PSA 166.04, QED 0.32
Compound (SMILES): NCCn1c(=O)c(CCc2ccccc2)nc2cncnc21
InChIKey: QOCIZDBLUXLIIB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.35, ALogP 0.93, HBA 6, HBD 1, PSA 86.69, QED 0.76
Compound (SMILES): COc1cccc2sc(Nc3nc4ccc(NC(C)=O)cc4s3)nc12
InChIKey: POMUQRAYCOZYGL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.46, ALogP 4.62, HBA 7, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21
InChIKey: MFMWABKBLWQCHL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 364.4, ALogP 2.05, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(O)[nH]n2)cc1
InChIKey: SQXSXXRXAHKMEG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 190.2, ALogP 1.79, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): S=C(c1ccc(N2CCCC2)cc1)N1CCCCC1
InChIKey: BNYFLVZOPYNPKK-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 274.43, ALogP 3.45, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cc1noc(C)c1-c1nccc(NCc2cccnc2)n1
InChIKey: TUXBZYWRMPRTKD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.32, ALogP 2.76, HBA 6, HBD 1, PSA 76.73, QED 0.79
Compound (SMILES): COC(=O)Cc1n[nH]c2c1C(c1c[nH]c3ccccc13)C(C#N)=C(N)O2
InChIKey: MEEDWCOTUDHGMN-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 349.35, ALogP 1.82, HBA 6, HBD 3, PSA 129.81, QED 0.62
Compound (SMILES): c1ccc(C2(Cn3ccc4ccccc43)OCCO2)cc1
InChIKey: QRCFBEDWMBJLQU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.34, ALogP 3.54, HBA 3, HBD 0, PSA 23.39, QED 0.73
Compound (SMILES): Cc1ccc(/C=C/c2ccc(O)nn2)cc1
InChIKey: PIAGLTZTUCTOFR-VOTSOKGWSA-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 212.25, ALogP 2.66, HBA 3, HBD 1, PSA 46.01, QED 0.83
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: YYTIMHCPHWAKOV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.59, ALogP 3.38, HBA 5, HBD 1, PSA 84.3, QED 0.71
Compound (SMILES): CCc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCN(C)CC3)o2)C(=O)NC1=S
InChIKey: LIUQYDCGBFNWRX-SAPNQHFASA-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 424.53, ALogP 2.43, HBA 6, HBD 1, PSA 69.03, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: GAHOHTVFWDBEJA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.44, ALogP 3.33, HBA 3, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: LYUBETMMBKVDRM-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9143 nM (pChEMBL 5.039999961853027)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 1, PSA 131.99, QED 0.57
Compound (SMILES): NC(=NOC(=O)CSc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: FXSDYUXIDOAUCM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 331.35, ALogP 2.55, HBA 6, HBD 1, PSA 107.82, QED 0.22
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1nc[nH]n1
InChIKey: OOKKURZGDGCSCX-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 339.74, ALogP 3.52, HBA 5, HBD 2, PSA 96.7, QED 0.59
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c(C(CCN4CCN(c5ccccc5)CC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1
InChIKey: SCRRLRZNYGLGNP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 635.81, ALogP 6.56, HBA 8, HBD 0, PSA 63.71, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)cc1C
InChIKey: ANJANFRSBIYZLA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.57, ALogP 4.14, HBA 6, HBD 1, PSA 98.08, QED 0.6
Compound (SMILES): Cc1cc(C)c(C(=O)CC(=O)c2ccccc2Cl)c(O)c1
InChIKey: PLDZLVPRRLTYPO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6764 nM (pChEMBL 5.170000076293945)
Descriptors: MW 302.76, ALogP 4.12, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): O=C(O)c1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1
InChIKey: DENOBPZNKHUPRW-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 334.68, ALogP 3.23, HBA 7, HBD 2, PSA 131.39, QED 0.55
Compound (SMILES): CC(=O)Nc1sc2c(c1C(c1cccc(Cl)c1)N1CCN(CCO)CC1)CCCC2
InChIKey: RPRYFZGVQUZOGP-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 448.03, ALogP 3.94, HBA 5, HBD 2, PSA 55.81, QED 0.7
Compound (SMILES): Br.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JOHWJNITFKMFJL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.37, ALogP 4.6, HBA 5, HBD 1, PSA 54.02, QED 0.58
Compound (SMILES): Cc1cc(OC(=O)c2cccs2)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: OGEDGQLVMMUECC-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 340.4, ALogP 4.26, HBA 5, HBD 0, PSA 56.51, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)cc1OC
InChIKey: RIHPJAMHMFMAPP-WCYYRZDKSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 516.64, ALogP 5.65, HBA 5, HBD 2, PSA 85.89, QED 0.34
Compound (SMILES): COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)c(O)nc2c1
InChIKey: ISLCRROONXJVSC-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 474.57, ALogP 3.36, HBA 9, HBD 1, PSA 98.42, QED 0.37
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
InChIKey: ZCOLJUOHXJRHDI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.33
Compound (SMILES): Nc1nc(N)c(N=Nc2ccc(C(=O)O)cc2)c(N)n1
InChIKey: KJXBXATYKAWGBL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.26, ALogP 1.34, HBA 8, HBD 4, PSA 165.86, QED 0.61
Compound (SMILES): CC(Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: QBCLNXPVSFEBCZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 500.61, ALogP 5.04, HBA 8, HBD 2, PSA 101.05, QED 0.3
Compound (SMILES): CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIKey: KFHGMDQXMFHRIX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.54, ALogP 3.78, HBA 5, HBD 0, PSA 69.46, QED 0.76
Compound (SMILES): O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCCCC1
InChIKey: TUWPCSCAABEMCX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.5, ALogP 3.49, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): O=C1NC(=S)N=C1c1c(O)[nH]c2ccccc12
InChIKey: LDKGWRNPHCOREJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 245.26, ALogP 1.08, HBA 3, HBD 3, PSA 77.48, QED 0.66
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIKey: BCKLSVBCMWGATI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.85, ALogP 5.21, HBA 6, HBD 1, PSA 80.91, QED 0.5
Compound (SMILES): CCN(Cc1nc(O)c2ccccc2n1)Cc1nc(O)c2cc(OC)c(OC)cc2n1
InChIKey: NFVLKFQKNKQLTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.46, ALogP 3.02, HBA 9, HBD 2, PSA 113.72, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccc(C)cc3)c2C)cc1
InChIKey: PFYRGQOJJKGTTB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.56, ALogP 5.18, HBA 5, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)n2)cc1OC
InChIKey: KWQWGMHYHQVZIL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.57, ALogP 3.33, HBA 9, HBD 1, PSA 108.45, QED 0.46
Compound (SMILES): CC[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1
InChIKey: KPJZHOPZRAFDTN-CLCXKQKWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): Clc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1
InChIKey: XYHQTULOLCXQFE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.99, ALogP 5.92, HBA 8, HBD 0, PSA 69.63, QED 0.28
Compound (SMILES): COC(=O)c1cn(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(=O)c2ccccc12
InChIKey: ODSMFQLLMRTLDM-PKNBQFBNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.41, ALogP 2.59, HBA 7, HBD 1, PSA 95.86, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-]
InChIKey: GYZIJDSQMMANKN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.37, ALogP 4.14, HBA 4, HBD 1, PSA 85.13, QED 0.56
Compound (SMILES): Cc1nc2c(cc(Oc3ccc(S(=O)(=O)N4CCOCC4)cn3)c3ccsc32)s1
InChIKey: MPSXPWMJSXBEON-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.56, ALogP 4.03, HBA 8, HBD 0, PSA 81.62, QED 0.47
Compound (SMILES): Cc1occc1C(=O)NN=C(S)Nc1ccccc1
InChIKey: NMHPVJXPRNWBMG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.33, ALogP 2.63, HBA 3, HBD 3, PSA 66.63, QED 0.35
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1)c1ccccc1
InChIKey: HJJQDEPXZWEYSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 447.52, ALogP 2.44, HBA 7, HBD 1, PSA 95.5, QED 0.6
Compound (SMILES): O=c1cnc(-c2ccc(Cl)cc2)cn1O
InChIKey: WEMJPHHAVBJDQF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 222.63, ALogP 1.8, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(SCC(=O)c1cc3ccccc3o1)n2CC
InChIKey: BXWMPXZMHNABQH-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 408.48, ALogP 4.95, HBA 7, HBD 0, PSA 74.33, QED 0.24
Compound (SMILES): CCn1c(SCc2ccccc2F)nc(=O)c2c(C(=O)OC)cc(C3CC3)nc21
InChIKey: KPLYHAUEVWSWPC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.47, ALogP 3.91, HBA 7, HBD 0, PSA 74.08, QED 0.35
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: PYIOVQGIPYAQEH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 503.62, ALogP 2.99, HBA 6, HBD 1, PSA 105.25, QED 0.51
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2
InChIKey: GEQITIGPNNMFHX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 535.57, ALogP 4.1, HBA 10, HBD 0, PSA 108.44, QED 0.36
Compound (SMILES): COc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIKey: DVJLPHFMBUSVQN-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.26, ALogP 2.86, HBA 4, HBD 0, PSA 52.33, QED 0.7
Compound (SMILES): CC12CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)(OC1=O)C2(C)C
InChIKey: HHEWFUZKEUYRFP-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 432.56, ALogP 4.04, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): COc1cc2cc(CN(Cc3cccs3)C(S)=Nc3cccc(C)c3)c(O)nc2cc1OC
InChIKey: HYSOMDCGQIUVPR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 479.63, ALogP 5.95, HBA 6, HBD 2, PSA 67.18, QED 0.19
Compound (SMILES): CCCOc1ccc(C(=O)C(c2ccccc2)N2CCOCC2)cc1.Cl
InChIKey: IUSSVENDVJGLJE-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 339.44, ALogP 3.73, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): Fc1ccc(-n2nnnc2-c2cnn(-c3cccc(F)c3)c2C(F)(F)F)cc1
InChIKey: WCYPWZFGLNCBAG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.29, ALogP 3.81, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCC(c4nncn4CC)CC3)C2=O)cc1
InChIKey: HWACEYURBBJMBL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.51, ALogP 2.6, HBA 7, HBD 0, PSA 80.56, QED 0.65
Compound (SMILES): O=C(Nc1cn(-c2ccccc2)nc1-c1cccs1)c1ccco1
InChIKey: PDOHAZQHURJVQL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.39, ALogP 4.45, HBA 5, HBD 1, PSA 60.06, QED 0.6
Compound (SMILES): CCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: NCFDOXWUWRWZFU-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 320.35, ALogP 2.85, HBA 6, HBD 1, PSA 113.68, QED 0.9
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: UAAMMPIEVGTBAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.43, ALogP 3.3, HBA 8, HBD 0, PSA 88.36, QED 0.47
Compound (SMILES): CCOC(=O)C1(CC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(C)C(=O)C21
InChIKey: LOQQSTKCOAGMGJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.45, ALogP 1.34, HBA 6, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): Cc1cc(-c2nnco2)c(C)n1-c1ccc(F)cc1
InChIKey: PWXPFXNCRZELGH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.27, ALogP 3.28, HBA 4, HBD 0, PSA 43.85, QED 0.71
Compound (SMILES): CN1CCC(Oc2ccccc2Sc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: YOCZWUSJPUOMOQ-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 299.44, ALogP 4.31, HBA 3, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CC(C)N1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1
InChIKey: HFOPEKGPORHVAN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.5, ALogP 1.79, HBA 5, HBD 0, PSA 56.75, QED 0.83
Compound (SMILES): COC(=O)CSc1cc(SCC(=O)OC)c(C#N)c(SCC(=O)OC)c1
InChIKey: HWENCVNKCICZPZ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.51, ALogP 2.35, HBA 10, HBD 0, PSA 102.69, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N[C@@H](c2ccccc2)[C@]2(C)C[C@H]2[C@@H](C)C(=O)Nc2ccc3ccccc3c2)no1
InChIKey: GEZMALYAXNUEJF-TWKFLARCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.57, ALogP 5.91, HBA 4, HBD 2, PSA 84.23, QED 0.35
Compound (SMILES): Sc1nncn1NCc1ccc(Cl)cc1Cl
InChIKey: IPDPIERKAHPAGL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.16, ALogP 2.62, HBA 5, HBD 2, PSA 42.74, QED 0.85
Compound (SMILES): O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1Cc1cccs1
InChIKey: HNDWFGSXQQWWHK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.48, ALogP 3.4, HBA 6, HBD 0, PSA 66.65, QED 0.63
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1cccc(C(=O)O)c1
InChIKey: JSFNAZLAZZIAAM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.47, ALogP 4.73, HBA 5, HBD 2, PSA 92.18, QED 0.35
Compound (SMILES): COc1ccc(OC)c(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1
InChIKey: KMFXHEBBOCEAFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.77, ALogP 1.36, HBA 6, HBD 0, PSA 68.31, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C2C3=C(CCCC3=O)N=C3C2=C(O)c2ccccc23)cc1
InChIKey: OLBWHETZCSKTPE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.49, ALogP 5.86, HBA 3, HBD 1, PSA 49.66, QED 0.67
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1
InChIKey: PHVLNRZLQDGIAJ-DVMWJLJYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  22720 nM (pChEMBL 4.644000053405762)
Descriptors: MW 362.43, ALogP 4.51, HBA 3, HBD 0, PSA 63.45, QED 0.46
Compound (SMILES): CNC(=O)C1C(S)=NC(N)=C(C#N)C1c1ccccc1
InChIKey: UMACFRGFIPWFNX-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 286.36, ALogP 1.17, HBA 4, HBD 3, PSA 91.27, QED 0.71
Compound (SMILES): CCN(CC)C(=O)CSC1=C(C#N)C(c2cccs2)C=C(C)N1
InChIKey: NNJJJLNEZYAGCG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.51, ALogP 3.68, HBA 5, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): COc1ccc(Nc2cc(C)c3ccccc3n2)cc1
InChIKey: OMQXICZOJACACB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.33, ALogP 4.3, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): COc1ccc2nc3c(cc2c1)Cc1ccccc1-3
InChIKey: VRSUDBJGROIBQJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 247.3, ALogP 3.81, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): Oc1ccc(Br)cc1-c1nc2cnccn2c1NC1CCCCC1
InChIKey: FWKJUAIFSJKLGR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.28, ALogP 4.61, HBA 5, HBD 2, PSA 62.45, QED 0.69
Compound (SMILES): O=C1CCCc2c1nc(-c1ccco1)n2O
InChIKey: OVBYGPJDKVCWCT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.21, ALogP 1.9, HBA 5, HBD 1, PSA 68.26, QED 0.74
Compound (SMILES): O=C(c1ccccc1)c1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: CHGIZUQZOOIUTL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 351.36, ALogP 4.38, HBA 4, HBD 1, PSA 67.26, QED 0.48
Compound (SMILES): CCN(CCNC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1)c1ccccc1
InChIKey: NRGAULNGKCRJOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.57, ALogP 4.46, HBA 5, HBD 2, PSA 73.91, QED 0.38
Compound (SMILES): CCC1(C)Cc2c(sc3nc(NN)n(C)c(=O)c23)CO1
InChIKey: OUGNNNKXMALOAU-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 294.38, ALogP 1.52, HBA 7, HBD 2, PSA 82.17, QED 0.65
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)N1
InChIKey: ZNKFMGTYJLIMOM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.34, ALogP -0.33, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): CN(C)c1cc(NC(=O)CNC(C)(C)CC(C)(C)C)c2ccccc2n1.O=C(O)C(=O)O
InChIKey: BCDXYXGYCNRHGZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.51, ALogP 4.04, HBA 4, HBD 2, PSA 57.26, QED 0.82
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1
InChIKey: SZCGSBOXQXIPNN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.53, ALogP 1.7, HBA 6, HBD 3, PSA 120.76, QED 0.59
Compound (SMILES): Oc1ccccc1-c1cc(-c2cccc(F)c2)[nH]n1
InChIKey: XCFBEFAETIBBCV-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 254.26, ALogP 3.59, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1ccccc1OC
InChIKey: ILCPEENVIYSJBC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.47, ALogP 1.87, HBA 8, HBD 1, PSA 108.16, QED 0.72
Compound (SMILES): Cc1ccc(C2C(C(=N)S)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: CJKSMIXGEGEQGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.46, ALogP 3.83, HBA 4, HBD 3, PSA 76.17, QED 0.43
Compound (SMILES): COc1ccc(-n2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)cc1
InChIKey: JCXOAVPVIMSZCX-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 384.4, ALogP 0.28, HBA 9, HBD 1, PSA 113.16, QED 0.65
Compound (SMILES): COc1cc(C2CC(c3cccnc3)=NN2c2ccc(F)cc2)cc(OC)c1OC
InChIKey: VTERAFNFGAIBOC-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 407.45, ALogP 4.6, HBA 6, HBD 0, PSA 56.18, QED 0.6
Compound (SMILES): CC(C)(C)n1cnc2cc(NC(=O)c3cccs3)ccc21
InChIKey: KWASWJQOIWDSGD-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 299.4, ALogP 4.11, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1cc(O)nc(NN/C=C2/C(=O)N(c3ccccc3)C(=O)c3ccccc32)n1
InChIKey: JZDNXUHZIKNIPX-SFQUDFHCSA-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 387.4, ALogP 2.64, HBA 7, HBD 3, PSA 107.45, QED 0.36
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3ccccn3)C=C2C1=O
InChIKey: WHFJXHKETRMVFW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.49, ALogP 2.45, HBA 8, HBD 0, PSA 102.87, QED 0.44
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12
InChIKey: PLWJFQJDRUWHGM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.84, ALogP 4.11, HBA 4, HBD 1, PSA 53.68, QED 0.71
Compound (SMILES): CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
InChIKey: LLNNFUXDTMNJQE-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 427.59, ALogP 3.01, HBA 3, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(C(=O)c3ccncc3)C2)C1
InChIKey: AQUYKMOPAIXYNW-OAQYLSRUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 1, PSA 65.54, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(/C=C(\C#N)C(=O)NCc2ccco2)cc1
InChIKey: YNVHYIMGLNDKBP-FOWTUZBSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.4, ALogP 3.35, HBA 4, HBD 1, PSA 69.27, QED 0.63