lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)no1
InChIKey: CJZHZCNJEDKOJV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.31, ALogP 1.48, HBA 8, HBD 0, PSA 106.19, QED 0.49
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(S(C)(=O)=O)c3)c12
InChIKey: IIEFAIOSYLQBJX-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PI5P4Kgamma (unknown origin)
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.5, ALogP 2.44, HBA 10, HBD 0, PSA 103.52, QED 0.48
Compound (SMILES): COc1ccccc1CN(Cc1cc2cc(C)ccc2nc1O)Cc1nnnn1CC1CCCO1
InChIKey: SNSWOQLDMFZBTI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.57, ALogP 3.63, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O
InChIKey: UFQMWOHNXKOWGG-CSNJMMPQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.44, ALogP 2.91, HBA 6, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1
InChIKey: RXWYQEQAENZYKX-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.43, ALogP 3.35, HBA 8, HBD 0, PSA 88.36, QED 0.49
Compound (SMILES): CC(C)c1cc(-c2nnc(S)n2Cc2ccccc2)cs1
InChIKey: GYKNPKHETNFFHQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.47, ALogP 4.47, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N
InChIKey: XRWMYQLURQHNCL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.35, ALogP 3.32, HBA 4, HBD 2, PSA 70.5, QED 0.82
Compound (SMILES): COc1cc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc(OC)c1
InChIKey: WILGUHMTOJXABW-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.39, ALogP 3.1, HBA 7, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): OC(c1ccc(OCc2ccccc2)cc1)c1nnc(-c2ccccc2)o1
InChIKey: WNLSGAAZWQWYGD-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 358.4, ALogP 4.4, HBA 5, HBD 1, PSA 68.38, QED 0.55
Compound (SMILES): Cc1ccc(CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: XKZAGDFZPGQDNX-MOSHPQCFSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 12820 nM (pChEMBL 4.889999866485596)
Descriptors: MW 401.42, ALogP 3.58, HBA 4, HBD 2, PSA 91.64, QED 0.5
Compound (SMILES): O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1
InChIKey: MCLXGPFUHLXFEK-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 349.26, ALogP 2.2, HBA 4, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): COCCNC(=O)c1c(N)sc2c1CCCC2
InChIKey: KSKNLWPBILDIAQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.35, ALogP 1.59, HBA 4, HBD 2, PSA 64.35, QED 0.8
Compound (SMILES): Cl.NCC(O)c1cc(O)c(O)cc1F
InChIKey: QGDCLYPALFHCCD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)c1
InChIKey: ZKNMJBZSLDLYAV-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 376.46, ALogP 3.08, HBA 6, HBD 3, PSA 107.97, QED 0.59
Compound (SMILES): Fc1ccc(-c2cnc(-c3cccs3)o2)cc1
InChIKey: CRICFIBKOMWSAE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 245.28, ALogP 4.21, HBA 3, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N23)cc1
InChIKey: YYYYYCXSVPVSEK-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 458.54, ALogP 4.19, HBA 6, HBD 1, PSA 87.27, QED 0.6
Compound (SMILES): FC(F)(F)c1ccccc1-c1nccc(-n2ccnc2)n1
InChIKey: UXQJUFSXQPBULP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.25, ALogP 3.35, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IJYIIRPXNIEJQQ-DRTLQKGXSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 641.72, ALogP 5.4, HBA 6, HBD 0, PSA 81.08, QED 0.24
Compound (SMILES): COc1ccc2nc(N=Nc3ccc(N(C)C)cc3)sc2c1
InChIKey: AVPFTROGVGTTEC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.4, ALogP 4.79, HBA 6, HBD 0, PSA 50.08, QED 0.65
Compound (SMILES): c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2
InChIKey: SYSWBWBAHACCDD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.38, ALogP 3.59, HBA 5, HBD 0, PSA 34.59, QED 0.69
Compound (SMILES): Cc1cnn(C(S)=NCCc2ccccc2)c1
InChIKey: ONLWUDAJVPMEMR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 245.35, ALogP 2.57, HBA 3, HBD 1, PSA 30.18, QED 0.5
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc(F)cc3)c12
InChIKey: XSTFJQSDZUXXBR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based high throughput assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1310, 1263, 862, 1303 ]
Measurement: IC50 = 22560 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.4, ALogP 3.17, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): Fc1cccc2sc(Nc3nc4cc5c(cc4s3)OCO5)nc12
InChIKey: JJKHOQBSMMMHLO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.38, ALogP 4.52, HBA 7, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIKey: UQXVMCPFDVTXMC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.48, ALogP 2.23, HBA 9, HBD 2, PSA 123.6, QED 0.37
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: GZRYTHJYFZWAQX-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.41, ALogP 2.74, HBA 6, HBD 1, PSA 108.93, QED 0.63
Compound (SMILES): CN1CCN(C(c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: YOFLBLOFOVCWEK-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 24830 nM (pChEMBL 4.610000133514404)
Descriptors: MW 402.33, ALogP 4.58, HBA 4, HBD 1, PSA 39.6, QED 0.7
Compound (SMILES): CC(C)c1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)C2CCCC2)cc1
InChIKey: INGIYOPGHIHMIK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92446 nM (pChEMBL 4.033999919891357)
Descriptors: MW 390.53, ALogP 5.71, HBA 2, HBD 2, PSA 61.02, QED 0.57
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: SJMXRDTWDNEPLH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.44, ALogP 3.35, HBA 6, HBD 2, PSA 102.9, QED 0.55
Compound (SMILES): c1ccc(-c2nc3ccccc3s2)nc1
InChIKey: XSWCYXIBEZMXMM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Nc1c(N2CCCC2)cc(Cl)c2nonc12
InChIKey: BFOMXSQDGCECRY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 238.68, ALogP 2.06, HBA 5, HBD 1, PSA 68.18, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc2nc3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIKey: JRMBEELGYJQJQY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.29, ALogP 0.14, HBA 7, HBD 1, PSA 98.88, QED 0.64
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3ccco3)c(O)nc2c1C
InChIKey: WADJLNZHIDPQLR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.35, ALogP 3.12, HBA 4, HBD 2, PSA 75.36, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3cc(C)cc(C)c3O)[nH]n2)cc1Cl
InChIKey: WIAJUICAOMLLJG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.82, ALogP 4.31, HBA 4, HBD 3, PSA 87.24, QED 0.64
Compound (SMILES): Cl.O=C(CCN1CCCC1Cc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: BQKXXYXSLPOJGU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 9971 nM (pChEMBL 5.000999927520752)
Descriptors: MW 351.45, ALogP 3.74, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(N3CCCCC3)c3ccccc3n2)cc1
InChIKey: YJXVBAMNAUTWBU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 334.42, ALogP 4.37, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1
InChIKey: ZOKXEXIAJFDXMA-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11095 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.75, ALogP 3.69, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): N#CC1=C(N)C2=C(N3CCCCC3)CCCC2C1(C#N)C#N
InChIKey: UCSYIAIYVYABMU-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 293.37, ALogP 2.31, HBA 5, HBD 1, PSA 100.63, QED 0.8
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(NNC(=O)c3ccc4ccccc4c3)=NC2=O)c1
InChIKey: DFNVHTKDLWMXJS-MOSHPQCFSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 18150 nM (pChEMBL 4.739999771118164)
Descriptors: MW 433.49, ALogP 3.76, HBA 6, HBD 2, PSA 89.02, QED 0.48
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(NNC(=O)c3ccc4ccccc4c3)=NC2=O)c1
InChIKey: DFNVHTKDLWMXJS-MOSHPQCFSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 433.49, ALogP 3.76, HBA 6, HBD 2, PSA 89.02, QED 0.48
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: OLYXDHAIZGVERN-UHFFFAOYSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.38, ALogP 2.57, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(C)c3)o2)cc1
InChIKey: RTBXLJCVXYPQBE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.52, ALogP 3.98, HBA 4, HBD 1, PSA 76.38, QED 0.61
Compound (SMILES): CCc1sc(NS(C)(=O)=O)nc1-c1ccccc1
InChIKey: DVZRKGSRGYFCGW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.39, ALogP 2.74, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)CCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CLTWZERGIYDXHV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.48, ALogP 2.94, HBA 4, HBD 0, PSA 68.28, QED 0.8
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2ncccc2c1
InChIKey: KUWKWNKKADBZAT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.26, ALogP 3.81, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc([N+](=O)[O-])s1
InChIKey: HSTJAKXFVVTXSZ-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 298.32, ALogP 4.06, HBA 4, HBD 1, PSA 72.24, QED 0.59
Compound (SMILES): CC(=O)Oc1ccc(C2(C)CC(C)(C)N=C(S)N2C)c(OC(C)=O)c1
InChIKey: WFDXAJAWGDUIFC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.47, ALogP 3.15, HBA 6, HBD 1, PSA 68.2, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)o1
InChIKey: JBHGMEXQQLQBSO-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 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccco4)nc(C)c3c2C)cc1
InChIKey: CSCNMSGTLLHXFK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.46, ALogP 2.46, HBA 7, HBD 1, PSA 94.95, QED 0.53
Compound (SMILES): CCN1CCN(C(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1
InChIKey: HUNNUZABMQGNGT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.55, ALogP 3.06, HBA 7, HBD 0, PSA 68.04, QED 0.65
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c(OC)c1
InChIKey: RAWGGWCJCVUCCV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.44, ALogP 4.53, HBA 7, HBD 1, PSA 82.3, QED 0.52
Compound (SMILES): O=c1n(Cc2cc3c(cc2Cl)OCO3)c(=O)n2n1CC[C@H]1/C(=N\OC[C@@H](O)COCc3ccco3)[C@H]3O[C@@H]3[C@@H](O)[C@@H]12
InChIKey: DFKPBUZAUWTLJY-KVRHHBQGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 590.97, ALogP 0.49, HBA 14, HBD 2, PSA 164.34, QED 0.26
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(C#N)c3)c2c1
InChIKey: KHUILZNAQAMDOM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.43, ALogP 4.16, HBA 5, HBD 2, PSA 86.62, QED 0.53
Compound (SMILES): Cc1ncoc1C(=O)Nc1ccccc1-c1ccccc1
InChIKey: OEYWXWHMJAUVCX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 278.31, ALogP 3.9, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): COc1ccc2oc(=O)c(NC(=O)C3CCCCC3)cc2c1
InChIKey: FKOVKNYJFSJAIV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.34, ALogP 3.32, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2OC)cc1
InChIKey: DXZLSMGLHXZULE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.41, ALogP 2.64, HBA 4, HBD 3, PSA 96.53, QED 0.75
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1cc(C(C)C)c(OC)cc1C
InChIKey: DHHUTTLUJRLRST-OQLLNIDSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.4, ALogP 2.8, HBA 4, HBD 1, PSA 71.35, QED 0.48
Compound (SMILES): O=C(NC1CC1)c1cccc(Oc2ccccc2)c1
InChIKey: LSQGCHAXWDMUKT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 253.3, ALogP 3.37, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)oc2ccc(Br)cc12
InChIKey: IQSBQFIUCFCSKG-VKAVYKQESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.26, ALogP 5.03, HBA 6, HBD 2, PSA 112.14, QED 0.26
Compound (SMILES): O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccccc1Br
InChIKey: RNOBFFNSEUHUKV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.29, ALogP 4.43, HBA 3, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): CCc1nnc(NC(=O)CN2CCN(C3CCCCC3)CC2)s1.O=C(O)C(=O)O
InChIKey: IIWOICLBJLYRMZ-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 337.49, ALogP 1.99, HBA 6, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3)cc(C(=O)NC3CC3)c2c1
InChIKey: BYYJGYJCTBMNOB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.53, ALogP 3.27, HBA 5, HBD 2, PSA 101.05, QED 0.54
Compound (SMILES): CCOC(=O)C1CSC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1
InChIKey: ZHZOHEQKDKIXBL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.28, ALogP 2.49, HBA 5, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): CCN1CCN(C(=O)Nc2cccc3ccccc23)CC1
InChIKey: MJKRQECPLJZNAK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.38, ALogP 3.01, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: DFOJNUFWQFESOT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.32, ALogP 0.68, HBA 6, HBD 1, PSA 75.92, QED 0.77
Compound (SMILES): O=c1cc(CN2CCN(c3cccc(Cl)c3)CC2)c2cc(O)c(-c3ccccc3)cc2o1
InChIKey: YWBRTMOQSYWZLU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.93, ALogP 5.14, HBA 5, HBD 1, PSA 56.92, QED 0.44
Compound (SMILES): CC1CCCCN1c1csc2ccc(F)cc2c1=O
InChIKey: LLMRUEXXYVFCIG-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 277.36, ALogP 3.78, HBA 3, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)cc21
InChIKey: YBXJXYAGIYZEGP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.63, ALogP 4.49, HBA 4, HBD 0, PSA 66.92, QED 0.51
Compound (SMILES): CCn1nc(C)cc1Nc1ccccc1
InChIKey: ISVTTYVLUMDYNG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 201.27, ALogP 2.96, HBA 3, HBD 1, PSA 29.85, QED 0.83
Compound (SMILES): Cc1ccc(C)c(N2CCN(C3CCCC(C)C3)CC2)c1
InChIKey: JQCRYKFJQAXIGC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 286.46, ALogP 4, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): COc1ccc(-c2cc3ccccc3cn2)cc1
InChIKey: VBCFPFDUNNOWIZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(NC(C)=O)c3)cc2)c1
InChIKey: RHKBJYAGDNAXPQ-WXUKJITCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 452.51, ALogP 5.4, HBA 4, HBD 2, PSA 92.34, QED 0.35
Compound (SMILES): CC1CC2C3CC(F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)C(C)(C)C
InChIKey: JWRMHDSINXPDHB-FOCKBGGJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.58, ALogP 3.44, HBA 6, HBD 2, PSA 100.9, QED 0.58
Compound (SMILES): OCCCc1nc2n(n1)C(c1cccs1)C=C(c1ccccc1)N2
InChIKey: SXCSIWWRICKRNF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.44, ALogP 3.32, HBA 6, HBD 2, PSA 62.97, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)Cc2cc(OC)ccc2-3)cc1
InChIKey: QVNUNVKGXKPTJR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 < 23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 352.42, ALogP 3.98, HBA 5, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)cc1
InChIKey: WVBABUTYBTWKQB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.43, ALogP 4.78, HBA 4, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): Cc1csc(=O)n1CCC(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1
InChIKey: VASIZWKXXSZENH-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 397.84, ALogP 1.27, HBA 7, HBD 2, PSA 106.5, QED 0.56
Compound (SMILES): Cc1ccc(Nc2c(-c3ccsc3)nc3c(C)cccn23)cc1
InChIKey: XDCYHXPCTDWKQW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.43, ALogP 5.42, HBA 4, HBD 1, PSA 29.33, QED 0.55
Compound (SMILES): COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)nc12.Cl
InChIKey: SLKUFBUFHHCGGJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 435.55, ALogP 4.68, HBA 6, HBD 0, PSA 54.9, QED 0.42
Compound (SMILES): CC(OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)Nc1ccc2ccccc2c1
InChIKey: IHIUCLFYIRIBAI-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 447.49, ALogP 5.63, HBA 5, HBD 1, PSA 81.18, QED 0.35
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: OPNAFJWRAFWCCC-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 406.45, ALogP 5.02, HBA 5, HBD 2, PSA 79.52, QED 0.44
Compound (SMILES): CCOc1cc(CNC(=O)CSc2nnc(-c3ccccc3)[nH]2)cc(OCC)c1OCC
InChIKey: YRUZERLXBADZMM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 456.57, ALogP 4.08, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C)on2)cc1OCC
InChIKey: SWEHIJYMMZCQCF-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 290.32, ALogP 3.03, HBA 5, HBD 1, PSA 73.59, QED 0.88
Compound (SMILES): NC(=O)c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: VBGASMYTXMIKIR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.32, ALogP -1.36, HBA 8, HBD 1, PSA 106.7, QED 0.73
Compound (SMILES): c1ccc2c(-c3n[nH]cc3CNCCCn3ncc4ccccc43)cccc2c1
InChIKey: LNEWQDFILQEPQS-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 381.48, ALogP 4.76, HBA 4, HBD 2, PSA 58.53, QED 0.4
Compound (SMILES): Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccccc2)c1C
InChIKey: PGHSMNHUSPWFKH-MOSHPQCFSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 12557.95 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.45, ALogP 4.65, HBA 4, HBD 2, PSA 95.12, QED 0.48
Compound (SMILES): C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC
InChIKey: NLVUKMBKIDLCMY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.33, ALogP 0.72, HBA 6, HBD 1, PSA 72.68, QED 0.65
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1
InChIKey: ZCDMTGBGCZKPRH-NTCAYCPXSA-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 460.6, ALogP 2.58, HBA 6, HBD 1, PSA 95.75, QED 0.65
Compound (SMILES): CCCCc1nc2c(O)nc3ccccc3c2o1
InChIKey: FSUXKCZKPCCEPX-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 242.28, ALogP 3.42, HBA 4, HBD 1, PSA 59.15, QED 0.76
Compound (SMILES): O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)N1CCCc2ccccc21
InChIKey: QRYXTVPQYXQPNU-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 462.88, ALogP 5.72, HBA 5, HBD 0, PSA 50.5, QED 0.38
Compound (SMILES): c1nc(NC2CCNCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: JVWQEJKKZVXPPK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.41, ALogP 3.19, HBA 6, HBD 2, PSA 68.3, QED 0.76
Compound (SMILES): COC(=O)c1c(Cc2ccccc2Cl)c[nH]c1C
InChIKey: NOLPTONUAGEQJO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.72, ALogP 3.35, HBA 2, HBD 1, PSA 42.09, QED 0.86
Compound (SMILES): COc1cccc2c(=O)c3c(cnn3C)n(C)c12
InChIKey: WMLPZOLFWQVHTD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.27, ALogP 1.43, HBA 5, HBD 0, PSA 49.05, QED 0.65