lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cc(=O)oc3cc(C)c(Cl)cc13)CC2
InChIKey: XINFTAXPWNWGIM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.87, ALogP 4.33, HBA 5, HBD 0, PSA 51.91, QED 0.61
Compound (SMILES): O=C1C2C3CCC(C3)C2C(=O)N1c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: QZILCGXCVLXCKE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.45, ALogP 2.99, HBA 5, HBD 0, PSA 80.75, QED 0.59
Compound (SMILES): CCc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1
InChIKey: IIIUODMAMXAVRP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.53, ALogP 4.66, HBA 8, HBD 2, PSA 89.61, QED 0.46
Compound (SMILES): N#Cc1c(N/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)sc2c1CCCC2
InChIKey: WRALYSMFIKFFEE-NTEUORMPSA-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 396.43, ALogP 2.67, HBA 7, HBD 2, PSA 115.44, QED 0.61
Compound (SMILES): Cc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2
InChIKey: INBPQAJYHSJVRY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 270.28, ALogP 3.11, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): O=C(NC1=NC2CCCCC2N1)c1ccccc1
InChIKey: WWYKJYPDLWLCMO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  27700 nM (pChEMBL 4.558000087738037)
Descriptors: MW 243.31, ALogP 1.69, HBA 3, HBD 2, PSA 53.49, QED 0.79
Compound (SMILES): O=C(O)CCCNC(=O)OCc1ccccc1
InChIKey: STQMDRQJSNKUAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.25, ALogP 1.78, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1
InChIKey: DIZZJHXXEGTXPO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.48, ALogP 5.11, HBA 4, HBD 3, PSA 83.22, QED 0.35
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccn2C)n1
InChIKey: XBPVIDWSKBOIOM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 338.37, ALogP 2.2, HBA 8, HBD 2, PSA 107.95, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: GVRDUCCDVVFFCB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.52, ALogP 3.48, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): CCc1ccc(NC=C2C(=O)CC(c3ccco3)CC2=O)cc1
InChIKey: OYMIABMBDQAEKR-VBKFSLOCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 309.37, ALogP 3.85, HBA 4, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C1CCCCC1
InChIKey: QWCMRRWCIKHTIN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.5, ALogP 4.38, HBA 5, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): Cc1nc(S)sc1Cc1ccc(F)cc1
InChIKey: MXRUZUMVEKHIHX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.34, ALogP 3.47, HBA 3, HBD 1, PSA 12.89, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2nc(C)c(C(=O)N(C)C)s2)cc1
InChIKey: ZZJNUSLNHVOXKK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.48, ALogP 2.29, HBA 6, HBD 2, PSA 83.56, QED 0.79
Compound (SMILES): COC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIKey: JGDDLGRMLWKQSF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.42, ALogP 3.67, HBA 6, HBD 0, PSA 76.12, QED 0.62
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C(=O)O)CO1
InChIKey: VMYDQLIFTRBNHQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.35, ALogP 3.14, HBA 5, HBD 2, PSA 88.77, QED 0.91
Compound (SMILES): CCc1cc(C(=O)Nc2ccc(C)cc2Br)cs1
InChIKey: ZUEIOSCQBDNEHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.24, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCc1ccccc1NC(=O)C1CCN(C(=O)N2CC(C)Oc3ccc(Cl)cc32)CC1
InChIKey: CSUAVPACSYKJNH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.96, ALogP 4.96, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): O=C1/C(=C/NCc2ccccn2)c2ccccc2C(=O)N1c1ccccc1
InChIKey: QAJWZGYXOSFIFG-HMMYKYKNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.4, ALogP 3.4, HBA 4, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): COC1(C#CC2C=CC(OC(C)=O)C(COC(C)=O)O2)CCCCC1
InChIKey: BQIZFVANVXCUDO-UHFFFAOYSA-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 350.41, ALogP 2.16, HBA 6, HBD 0, PSA 71.06, QED 0.44
Compound (SMILES): Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cnccn3)c3nnnn3c2cc1C
InChIKey: PIDJOKOLZWJTLK-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. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.49, ALogP 3.26, HBA 9, HBD 0, PSA 107.63, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(F)c2ccccc12)N1CCCCC1
InChIKey: QXJQYGMSKPCECK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.36, ALogP 3.15, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c1C
InChIKey: USSUECRVHBFCJW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.56, ALogP 5.02, HBA 8, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): Cc1nnc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)s1
InChIKey: MFXWVLYUMPVZJL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.49, ALogP 3.96, HBA 8, HBD 0, PSA 66.24, QED 0.49
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)NNC(=O)c2cnccn2)c1
InChIKey: DWCXLMXDMVCVEN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2927 nM (pChEMBL 5.533999919891357)
Descriptors: MW 361.38, ALogP 0.44, HBA 7, HBD 3, PSA 114.47, QED 0.53
Compound (SMILES): Cc1ccc(Cl)cc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O
InChIKey: LBYQBZUYBMJSOH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 358.89, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COC(=O)c1ccc(N)c(NC=C2C(=O)CC(C)(C)CC2=O)c1
InChIKey: IZAUGQNVFPDUGQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.36, ALogP 2.31, HBA 6, HBD 2, PSA 98.49, QED 0.38
Compound (SMILES): CCOc1cc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)ccc1OC
InChIKey: RKBQSFOVBVHUDH-WXVUKLJWSA-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 392.5, ALogP 4.04, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1ccc(C(=O)O)cc1
InChIKey: CDGYDJCIKKOXOF-QPEQYQDCSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 1375 nM (pChEMBL 5.860000133514404)
Descriptors: MW 337.29, ALogP 2.46, HBA 6, HBD 1, PSA 94.42, QED 0.68
Compound (SMILES): CC(C(=O)NCC1CCCCC1)N(C)Cc1cccc(Cl)c1
InChIKey: VQKSOSTYYGHVTC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.88, ALogP 3.86, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1
InChIKey: DCMLVBLQTHKDMZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.51, ALogP 4.4, HBA 6, HBD 1, PSA 92.08, QED 0.63
Compound (SMILES): c1csc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: WXHGHNWLPZSBCN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.37, ALogP 3.55, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CC(C)(C)C1=CC(O)(c2ccccc2)C=C(C(C)(C)C)C1=O
InChIKey: UNWLQKDNYSEWNI-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 18713.72 nM (pChEMBL 4.730000019073486)
Descriptors: MW 298.43, ALogP 4.4, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): N#CC1=C2N=C(N)c3c(sc4c3CCCCC4)N2C2=C(C(=O)CCC2)C1c1ccccc1
InChIKey: HONILTXLATVKTO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.57, ALogP 5.08, HBA 6, HBD 1, PSA 82.48, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)no1
InChIKey: NDIXHUNJTNTMPY-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.37, ALogP 2.26, HBA 7, HBD 1, PSA 99.89, QED 0.79
Compound (SMILES): c1ccc(-n2c(-c3ccncc3)nnc2-c2ccco2)cc1
InChIKey: WFUHAMNOWNMQSC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.31, ALogP 3.59, HBA 5, HBD 0, PSA 56.74, QED 0.58
Compound (SMILES): COc1ccc(CNCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.O=C(O)C(=O)O
InChIKey: FCLFLHJNOWQVFS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.41, ALogP 1.07, HBA 5, HBD 3, PSA 110.52, QED 0.69
Compound (SMILES): COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCCC4=CCCCC4)cc3nc2s1
InChIKey: YNULYZUIRQCBOO-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.57, ALogP 4.68, HBA 8, HBD 2, PSA 97.62, QED 0.38
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2ccc(C)cc2)cc1
InChIKey: OSHNRYNXZWXDLB-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 446.55, ALogP 5.35, HBA 4, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(c4ccccc4OC)CC3)c(C)o2)cc1
InChIKey: SCLCQHFTAHMGLY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.49, ALogP 3.99, HBA 6, HBD 0, PSA 50.97, QED 0.63
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCCc1cccc(Cl)c1
InChIKey: OLXZZHLNFZGPRY-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 = 12204 nM (pChEMBL 4.909999847412109)
Descriptors: MW 319.79, ALogP 2.52, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)CC2
InChIKey: TZQBKCANNMNYLM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 467.98, ALogP 2.6, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): COCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O
InChIKey: HVCMDUJYSLSMKL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.4, ALogP 1.5, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): S=C(NCC1CCCO1)n1nnc2ccccc21
InChIKey: AIZDKCBDXWTPSX-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. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 262.34, ALogP 1.33, HBA 5, HBD 1, PSA 51.97, QED 0.83
Compound (SMILES): C=CCn1c(=N)c(C(=O)OC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: YPZUGUOOHNJCMI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 324.34, ALogP 1.41, HBA 7, HBD 1, PSA 89.45, QED 0.45
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C
InChIKey: SSUCICNGYRUZSE-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 321.43, ALogP 3.2, HBA 5, HBD 1, PSA 56.36, QED 0.78
Compound (SMILES): CCOCCCNC(=O)Nc1cc(C(=O)NCc2ccc(C(C)C)cc2)ccc1N1CCCC1
InChIKey: BYGYVBVFPJQUPN-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 466.63, ALogP 4.89, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: FIYDVRRMDBALPQ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 32230 nM (pChEMBL 4.489999771118164)
Descriptors: MW 297.35, ALogP 3.42, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCCCn1c2nc3ccccc3nc2c2c(=O)n(CC3CCCO3)c(C)nc21
InChIKey: KQYHCFXNBFFNOO-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 405.5, ALogP 3.97, HBA 7, HBD 0, PSA 74.83, QED 0.45
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: AYYBTRKDSAFRLP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.42, ALogP 4.38, HBA 5, HBD 1, PSA 90.06, QED 0.39
Compound (SMILES): COc1cc(Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)cc(OC)c1OC
InChIKey: UAGQAHRXLUIQGO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.47, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): Clc1cccc(C(Cl)(Cl)Cl)n1
InChIKey: DCUJJWWUNKIJPH-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.91, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.49
Compound (SMILES): O=C(Nc1ccon1)c1csc2ccccc12
InChIKey: DYRKHNZSHNVCGT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 244.28, ALogP 3.14, HBA 4, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): COc1cc(CNC(=O)C2CC2)ccc1OCc1ccccc1
InChIKey: HUMNKFMPRZAWCO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.38, ALogP 3.3, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(COc2ccc(Cl)cc2)cc1
InChIKey: XKBTZKIHHFWVGS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.82, ALogP 4.24, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1
InChIKey: FKTATLDZMUDZJI-UHFFFAOYSA-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 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 384.47, ALogP 1.91, HBA 8, HBD 1, PSA 94.82, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: CXVPOMVKVCGHLI-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 347.4, ALogP 1.69, HBA 6, HBD 1, PSA 82.33, QED 0.78
Compound (SMILES): Nc1ccc2c3c(cccc13)CC2
InChIKey: JEUAWMJVEYFVNJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 169.23, ALogP 2.52, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): Cc1cccc(CC(=O)Nc2cc(=O)n(C)c(=O)n2C)c1
InChIKey: IACXWAJSKFBNLQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.32, ALogP 0.57, HBA 5, HBD 1, PSA 73.1, QED 0.9
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: SZGBVPSHXQRXJK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.88, ALogP 2.89, HBA 5, HBD 1, PSA 82.44, QED 0.68
Compound (SMILES): COC(=O)CC1(c2cccc3ccccc23)C(=O)c2ccccc2C1=O
InChIKey: GSNJBINZDZXIGI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.37, ALogP 3.72, HBA 4, HBD 0, PSA 60.44, QED 0.54
Compound (SMILES): Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Cl)s2)cc1
InChIKey: IZUHVUWVPYFCNS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.96, ALogP 5.43, HBA 4, HBD 0, PSA 57.69, QED 0.35
Compound (SMILES): CN(C)CCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N
InChIKey: ZXKRJNLHDKMEPP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.23, ALogP 3.41, HBA 6, HBD 1, PSA 74.32, QED 0.82
Compound (SMILES): CC1(C)C(=O)[C@@H]2OC2[C@@]2(C)C1CC(O)[C@]1(C)C2CC[C@@]2(C)C(c3ccoc3)OC(=O)C3OC312
InChIKey: UIUKQADPLSFRBN-SHDLZDMTSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.54, ALogP 3.2, HBA 7, HBD 1, PSA 101.8, QED 0.51
Compound (SMILES): CN1CCN(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)CC1
InChIKey: JRAHNQXWGLZOJC-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 11610 nM (pChEMBL 4.929999828338623)
Descriptors: MW 355.47, ALogP 2.48, HBA 5, HBD 2, PSA 64.26, QED 0.75
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)CCc2ccccc2)cn1
InChIKey: DGMVKOIJZYRYJQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.38, ALogP 3.39, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): N#CCOc1ccccc1/C=C/c1nc(O)c2ccccc2n1
InChIKey: XELTXXDMHLDGIN-MDZDMXLPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.32, ALogP 3.41, HBA 5, HBD 1, PSA 79.03, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccccc3)nn2)CC1
InChIKey: YLEXSMFDLLESHA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 386.48, ALogP 2.54, HBA 6, HBD 0, PSA 75.63, QED 0.74
Compound (SMILES): Clc1ccc(CONc2ncnc3nonc23)c(Cl)c1
InChIKey: JHQPLQCRPYJGPP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.12, ALogP 2.86, HBA 7, HBD 1, PSA 85.96, QED 0.74
Compound (SMILES): C=CCn1c(N)c(C(=O)OCC)sc1=S
InChIKey: FVAURYNWNASSIF-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 244.34, ALogP 2.22, HBA 6, HBD 1, PSA 57.25, QED 0.5
Compound (SMILES): Cc1cccc(-c2cnn(-c3cccc([N+](=O)[O-])c3)c2N)c1
InChIKey: WVDQHXSZISXARL-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 294.31, ALogP 3.34, HBA 5, HBD 1, PSA 86.98, QED 0.59
Compound (SMILES): COc1ccc(C(=O)SC2=NCCS2)cc1OC
InChIKey: ATQUXBUFVBYGII-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.37, ALogP 2.68, HBA 6, HBD 0, PSA 47.89, QED 0.85
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: LTSHTWANKOVEMQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.47, ALogP 2.38, HBA 5, HBD 0, PSA 48.91, QED 0.83
Compound (SMILES): Cc1cccc(-n2ncc3c(N(C)Cc4ccccc4)ncnc32)c1
InChIKey: LXOVXPMGSPUYNL-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 329.41, ALogP 3.76, HBA 5, HBD 0, PSA 46.84, QED 0.57
Compound (SMILES): CCNc1nc(NC(C)(C)C)nc(N2CCCCC2)n1
InChIKey: VLTIAUCHIASBMZ-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 278.4, ALogP 2.5, HBA 6, HBD 2, PSA 65.97, QED 0.88
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(N3CCc4ccccc4C3)ncc21
InChIKey: ZIHSMWIIDFJPCV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.44, ALogP 3.95, HBA 4, HBD 0, PSA 46.09, QED 0.7
Compound (SMILES): CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
InChIKey: DIMSGJBWLNDIEL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.49, ALogP 2.11, HBA 7, HBD 2, PSA 125.54, QED 0.58
Compound (SMILES): CNCCC=C1c2ccccc2C=Cc2ccccc21
InChIKey: XECQQDXTQRYYBH-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.37, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1
InChIKey: FFINEZKLZBBAOO-MCFVQZBXSA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 570.76, ALogP 4.64, HBA 8, HBD 1, PSA 110.19, QED 0.17
Compound (SMILES): COc1cc(C)ccc1OCCOCCOc1cccc2ccc(C)nc12.O=C(O)C(=O)O
InChIKey: SWYRHXXUTCEECQ-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 367.45, ALogP 4.33, HBA 5, HBD 0, PSA 49.81, QED 0.53
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(Br)o1
InChIKey: NSKMQWXPFLICJF-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 384.27, ALogP 4.99, HBA 2, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2ccccc2s1
InChIKey: GAUZBXMEYGHPTF-SOFGYWHQSA-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 324.36, ALogP 3.68, HBA 5, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): CCOC(=O)c1cccc(P(C)(C)=O)c1
InChIKey: NBFSTUGCKXOFJG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.21, ALogP 2.11, HBA 3, HBD 0, PSA 43.37, QED 0.59
Compound (SMILES): CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=S
InChIKey: ZWAVUNOLBUFTGD-XFFZJAGNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.42, ALogP 2.86, HBA 4, HBD 0, PSA 25.24, QED 0.62
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(Nc2cccc(O)c2)sc1Cl
InChIKey: CBZSLKJHWJVQIW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.85, ALogP 4.08, HBA 6, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: ITNORDBLOBPAOO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.26, ALogP 2.37, HBA 4, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): Cc1ccc(O)c(-c2n[nH]c3c2C(c2ccccc2F)N(Cc2ccco2)C3=O)c1
InChIKey: KCGNWMHNDRLLNS-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 403.41, ALogP 4.57, HBA 4, HBD 2, PSA 82.36, QED 0.52
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc5c(c4)OCO5)c3C2=O)CC1
InChIKey: RMAXDBDQAJVXSZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.51, ALogP 2.92, HBA 6, HBD 1, PSA 97.41, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: KQKCTDMBCMBEFE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 453.39, ALogP 3.96, HBA 4, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@H](C)[C@H](O)[C@]1(C)O
InChIKey: RXZBMPWDPOLZGW-ORMOCRBCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 837.06, ALogP 2.21, HBA 17, HBD 5, PSA 216.89, QED 0.08
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)c(Cl)c1
InChIKey: BJMZWRLRGQIFCQ-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 344.85, ALogP 2.8, HBA 4, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: NCMBUTNTNRALQG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.46, ALogP 3.13, HBA 4, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccnc(S)n2)cc1
InChIKey: ZRXJKQAUCSXMTF-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 202.28, ALogP 2.74, HBA 3, HBD 1, PSA 25.78, QED 0.57
Compound (SMILES): COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1
InChIKey: MRNSPSQQPKMBEJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 454.69, ALogP 5.63, HBA 8, HBD 0, PSA 41.9, QED 0.44