lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Sc1nnc(CNc2ccc(Cl)cc2)n1Cc1ccccc1
InChIKey: XHCJJKXDFFZHKY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.84, ALogP 3.88, HBA 5, HBD 2, PSA 42.74, QED 0.7
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(F)cc2)o1)N1c2ccccc2Sc2ccccc21
InChIKey: FUXUOVRQJISKLH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 464.55, ALogP 5.74, HBA 7, HBD 1, PSA 71.26, QED 0.36
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(Cl)ccc2O)cc1
InChIKey: MVLSKDWUTDAVET-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 291.73, ALogP 3.24, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(C(=O)c4cc5sccc5n4C)CC3)CC2C)c1
InChIKey: WOVOGKUAIMHWFW-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 464.64, ALogP 4.14, HBA 5, HBD 0, PSA 48.79, QED 0.59
Compound (SMILES): CCCC(=O)Nc1nc2c(s1)COc1ccccc1-2
InChIKey: VXXHIIUVQMGUMI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.35, ALogP 3.44, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CC(C)CCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)c1ccc(CN2CCCCC2)o1
InChIKey: SDEKEKLLLPTMQY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.59, ALogP 4.6, HBA 4, HBD 1, PSA 65.79, QED 0.57
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIKey: AHKXOJFLQCOBFD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.24, ALogP 3.15, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCc1c2c(nc3cccc(OC)c13)OC(CC)C2
InChIKey: FSQVRBNVZIYHPY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.33, ALogP 3.52, HBA 3, HBD 0, PSA 31.35, QED 0.84
Compound (SMILES): Cc1c(C(=O)NCCc2ccccc2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: HZFVOJVVMYWYOD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 428.51, ALogP 2.73, HBA 5, HBD 1, PSA 88.85, QED 0.65
Compound (SMILES): Cc1cc(C)n(-c2nnc(Nc3ccc(C(C)C)cc3)c3ccccc23)n1
InChIKey: NNFIQFOQNCOHTQ-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 357.46, ALogP 5.3, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COc3cccc(C)c3)ccc21
InChIKey: RWJQIWZQQAAOBL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.44, ALogP 5.14, HBA 3, HBD 1, PSA 43.26, QED 0.54
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(OC)cc2)cc1
InChIKey: JOCUYBDHVQAQLZ-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 461.59, ALogP 4.5, HBA 7, HBD 1, PSA 73.97, QED 0.37
Compound (SMILES): CCOC(=O)CCSc1nc(C)c2cc(C)c(C)cc2n1
InChIKey: SJKCLIUERSCZAI-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 304.42, ALogP 3.6, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)no1
InChIKey: CNDXTSFATZIFGG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 596.35, ALogP 4.87, HBA 6, HBD 3, PSA 113.33, QED 0.31
Compound (SMILES): CCn1ncc(Cl)c1C(=O)NC(=S)Nc1c(C)cc(C)cc1[N+](=O)[O-]
InChIKey: PGLDBNZKBZUTOW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.85, ALogP 3.21, HBA 6, HBD 2, PSA 102.09, QED 0.48
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCC(C)CC1
InChIKey: NBKDMBGWUXYCJB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.45, ALogP 4.69, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): CC(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(c1ccccc1[N+](=O)[O-])N2
InChIKey: INDBPULSIXDSCZ-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 524, ALogP 6.74, HBA 7, HBD 1, PSA 115.38, QED 0.16
Compound (SMILES): O=S(=O)(O)c1cccc(N=Nc2c(O)ccc3ccccc23)c1
InChIKey: SZZYVRCXNNQFKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.35, ALogP 4.21, HBA 5, HBD 2, PSA 99.32, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: FBHABSKGBKEYIN-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 368.34, ALogP 3.83, HBA 5, HBD 0, PSA 73.06, QED 0.7
Compound (SMILES): CC1CC(C)CN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1
InChIKey: WTNKZJVGLHPLRW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.85, ALogP 3.95, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): CCOc1nc(Nc2ccc(OC)c(Cl)c2)nc(OCC)n1
InChIKey: HUQUQRMXRCGVHV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.77, ALogP 3.07, HBA 7, HBD 1, PSA 78.39, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)c(OC)c1OC
InChIKey: NCJJFFZCIGDWIZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.54, ALogP 3.53, HBA 6, HBD 1, PSA 94.17, QED 0.7
Compound (SMILES): CNC(=O)NC(=O)C(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1
InChIKey: YDEAHYXDXBZUEG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.52, ALogP 2.21, HBA 6, HBD 2, PSA 121.88, QED 0.64
Compound (SMILES): O=C1/C(=C\c2cccnc2)CN(Cc2ccccc2)C/C1=C\c1cccnc1
InChIKey: BQPHBZVVTSOOSV-SEKXJNOLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.45, ALogP 4.03, HBA 4, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): CNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1C
InChIKey: MHDGCBUHRLFUIG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 258.28, ALogP 1.33, HBA 3, HBD 3, PSA 86.88, QED 0.78
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)CCc4cnn(C)c4)C3)ccc2c1
InChIKey: AUIDFNWAWMJFEY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.5, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)N2CCCCC2)c1C
InChIKey: PIKSTXRGUSMEAU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.56, ALogP 4.1, HBA 6, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): CCc1cc(C(=O)NN=C(S)Nc2cc(C)ccc2C)cs1
InChIKey: MERNFCHRZVAFFP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.48, ALogP 3.97, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NCCCSC)cc3o2)cc1OC
InChIKey: IITACEFJRRKDCI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.5, ALogP 3.92, HBA 6, HBD 1, PSA 73.59, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(O)c3)on2)cc1OC
InChIKey: HSEKANKODSGTFV-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 340.34, ALogP 3.32, HBA 6, HBD 2, PSA 93.82, QED 0.74
Compound (SMILES): CCOc1ccc(Nc2nc3cc(S(=O)(=O)N(CC)CC)ccc3o2)cc1
InChIKey: VOATZYYJJQLIOR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.48, ALogP 4, HBA 6, HBD 1, PSA 84.67, QED 0.63
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: LVAWXKZAAWDXBY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 322.32, ALogP 2.78, HBA 4, HBD 2, PSA 88.26, QED 0.44
Compound (SMILES): CCC(Sc1ccccn1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: VULGQVCUSZRRMR-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 317.37, ALogP 3.5, HBA 5, HBD 1, PSA 85.13, QED 0.5
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C\c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: DASHZBBQOARCMQ-DAXSKMNVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.56, ALogP 5.4, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)cc1
InChIKey: NDJQWIDWRDDXBR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 512.59, ALogP 4.62, HBA 5, HBD 1, PSA 92.78, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)cc1Cl
InChIKey: QVAVAXFGIGDMCS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.84, ALogP 4.4, HBA 5, HBD 2, PSA 93.5, QED 0.56
Compound (SMILES): COc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(OC)c(OC)cc3nc2O)cc1
InChIKey: DSLPRNQVFGZOIL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.59, ALogP 4.76, HBA 7, HBD 2, PSA 88.97, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OCC
InChIKey: QUVZKDZYEOYGKV-MHZLTWQESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 550.76, ALogP 5.98, HBA 6, HBD 1, PSA 96.92, QED 0.08
Compound (SMILES): Cc1cccn(Cc2c(F)cccc2Cl)c1=O
InChIKey: IXENWDHGEYNKTL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.69, ALogP 3, HBA 2, HBD 0, PSA 22, QED 0.8
Compound (SMILES): O=C(Oc1ccc2cc(Br)ccc2c1)N1CCCCCC1
InChIKey: OQZYISVFELIZLC-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 348.24, ALogP 4.98, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): Cc1ccccc1C(O)c1cccnc1
InChIKey: FLPCEDJQHXICRU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 199.25, ALogP 2.47, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc23)cc1
InChIKey: JEGDKRQQLMZELX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 456.52, ALogP 5.09, HBA 5, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): CCCCC(c1nnnn1Cc1ccco1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: MSFDIKOBGKIWDE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.57, ALogP 3.98, HBA 9, HBD 0, PSA 76.11, QED 0.41
Compound (SMILES): N#C/C(=C\c1ccc[nH]1)C(=O)Nc1ccccc1Cl
InChIKey: TUVWGWDBKAWGAZ-CSKARUKUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.71, ALogP 3.21, HBA 2, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): CCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: VDTUHRWQYXBGLV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.6, ALogP 2.16, HBA 8, HBD 0, PSA 90.09, QED 0.41
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2cccs2)no1
InChIKey: LBABFMLKCNYZMO-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 314.37, ALogP 3.34, HBA 5, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: IHKHXKCZBQFYNY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 465.6, ALogP 2.75, HBA 5, HBD 1, PSA 103.86, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1O
InChIKey: HXVBLIPOEDILCX-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 296.15, ALogP 4.26, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccco1
InChIKey: RCWFRFIVBPIXNV-OLKKAHHKSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 516.56, ALogP 3.15, HBA 10, HBD 1, PSA 151.69, QED 0.35
Compound (SMILES): CCOC(=O)CN=C(S)n1ncnc1N
InChIKey: QAJHCOQZCAFELD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.26, ALogP -0.44, HBA 7, HBD 2, PSA 95.39, QED 0.32
Compound (SMILES): O=C(c1cccc(-n2cccc2)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: VCGROEUBVZNTBK-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 395.48, ALogP 2.62, HBA 4, HBD 0, PSA 62.62, QED 0.68
Compound (SMILES): CCN(C(=O)COc1cccc2cccnc12)C1CCS(=O)(=O)C1
InChIKey: ZNXQQENTKDOFRT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.42, ALogP 1.65, HBA 5, HBD 0, PSA 76.57, QED 0.82
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)Nc3ccc(F)cc3)ccc12
InChIKey: ICUFVCYRCLHYOA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.33, ALogP 2.79, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): CCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIKey: BHTFCORULPGTNO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 511.58, ALogP 3.74, HBA 8, HBD 0, PSA 86.27, QED 0.36
Compound (SMILES): Cc1nc(S(=O)(=O)N2CCOCC2)c(C#N)c(C)c1Cl
InChIKey: GRMLMOPGEHAJKA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.78, ALogP 1.24, HBA 5, HBD 0, PSA 83.29, QED 0.82
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2ccccc21
InChIKey: NWNPYJBRVCYRMG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 253.3, ALogP 3.39, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(I)=C/[C@@H](C)C(=O)NCc2ccncc2)cc1
InChIKey: YIBXOCGYPSCMOP-BBBJDBCTSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 613.45, ALogP 5.11, HBA 6, HBD 2, PSA 106.62, QED 0.24
Compound (SMILES): C=CCn1c(S)nnc1C(CCCC)CC(O)COCC(C)C
InChIKey: YMMCAWZUKOBVRL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.52, ALogP 3.45, HBA 6, HBD 2, PSA 60.17, QED 0.45
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccncc1)oc1ccccc12
InChIKey: RZPAINBGEKVMIU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.33, ALogP 4.24, HBA 4, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): Cc1noc(C)c1-c1nccc(NCc2cccs2)n1
InChIKey: ZSJXBFMHSSEYIW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.36, ALogP 3.42, HBA 6, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl
InChIKey: MUYWWMVWQLMOMB-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 463.87, ALogP 3.28, HBA 7, HBD 1, PSA 115.32, QED 0.44
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2Cc1cccc2ccccc12
InChIKey: CESMWOZTTPHJPX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.49, ALogP 3.01, HBA 6, HBD 1, PSA 75.92, QED 0.57
Compound (SMILES): CCOC(=O)c1cncc(C(=O)O)c1
InChIKey: GHKOMFAUZDGVHG-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 195.17, ALogP 0.96, HBA 4, HBD 1, PSA 76.49, QED 0.73
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCc3c(C)noc3C)c2n1
InChIKey: KEXNTOVGBSZTSS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 337.21, ALogP 5.03, HBA 4, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): CC(OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: YYUGFRMEHLGEDY-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 498.34, ALogP 3.64, HBA 7, HBD 2, PSA 127.6, QED 0.45
Compound (SMILES): Cc1cc(N)ccc1-n1c(C)ccc1C
InChIKey: LAXJDTOMMNRYAE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 200.28, ALogP 2.98, HBA 2, HBD 1, PSA 30.95, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCCCl)c1
InChIKey: IQTXPYFSEXVAAK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.3, ALogP 3.33, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCSc1nc2ccccc2n1Cc1ccccc1F
InChIKey: JEDLQXCRXOMYNU-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 286.38, ALogP 4.34, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): CN1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: UVHOFOZTQNSAEL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.48, ALogP 3.02, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1cccs1
InChIKey: DEQWWOJJTAHLQN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.3, ALogP 5.49, HBA 5, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1C
InChIKey: QZXPNTYGSCOCNN-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 524.6, ALogP 4.17, HBA 7, HBD 1, PSA 111.24, QED 0.44
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)cc1
InChIKey: ZNKXEFMVSADRHX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.59, ALogP 2.26, HBA 8, HBD 1, PSA 87.66, QED 0.51
Compound (SMILES): Cc1ccc(CNc2c(C)c(C)nc3nncn23)cc1
InChIKey: LVBKXCNEYVZMSQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.34, ALogP 2.66, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cn1ccc2c(OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cccc2c1=O
InChIKey: RDBKWRFFTVKOSL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.33, ALogP 2.46, HBA 6, HBD 1, PSA 103.47, QED 0.56
Compound (SMILES): CCOc1cc(C(=O)Nc2c(C)ccc3nsnc23)cc(OCC)c1OCC
InChIKey: RGERQHHAHFGFRY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 401.49, ALogP 4.45, HBA 7, HBD 1, PSA 82.57, QED 0.6
Compound (SMILES): CSc1ccc(CN2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: SUIMUMSHEQVQDC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.93, ALogP 4.38, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccn3)cs2)n1
InChIKey: YZBDZUOXXAUYMV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCOc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: YCHCRFRAIDBMRW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.65, ALogP 3.94, HBA 9, HBD 2, PSA 92.43, QED 0.48
Compound (SMILES): CC(C)C(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(C)C
InChIKey: BNEFJXZSVSTXDM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.43, ALogP 1.63, HBA 4, HBD 1, PSA 83.55, QED 0.88
Compound (SMILES): Cc1oc(-c2ccccc2Cl)cc1-c1nn2c(-c3ccco3)nnc2s1
InChIKey: CANBSSIQYMZPMD-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 382.83, ALogP 5.33, HBA 7, HBD 0, PSA 69.36, QED 0.42
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)C1
InChIKey: VTYKWIRHZOHICQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.47, ALogP 4.06, HBA 6, HBD 0, PSA 76.8, QED 0.56
Compound (SMILES): CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)CC
InChIKey: GQMGPKYVBVSMLI-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 440.59, ALogP 1.93, HBA 5, HBD 3, PSA 130.83, QED 0.5
Compound (SMILES): CC1CCN(c2ccc(S(=O)(=O)NC3=NCCCCC3)cc2[N+](=O)[O-])CC1
InChIKey: JHEXCYUFEDLZDG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.5, ALogP 3.08, HBA 6, HBD 1, PSA 104.91, QED 0.62
Compound (SMILES): N=C1c2c(cc(O)n3c2nc2ccccc23)CN1CCN1CCOCC1
InChIKey: QNNJJTHTFXIHSG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.41, ALogP 1.67, HBA 6, HBD 2, PSA 77.09, QED 0.75
Compound (SMILES): CCCc1ccc2oc(C(=O)N3CCN(c4cnccn4)CC3)c(C)c2c1
InChIKey: PMJUVKXYDGJRQL-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 364.45, ALogP 3.45, HBA 5, HBD 0, PSA 62.47, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OCC(=O)c1ccc(Cl)cc1
InChIKey: BHPFVTGOOCNGLJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 476.87, ALogP 3.3, HBA 6, HBD 1, PSA 109.85, QED 0.32
Compound (SMILES): O=C(Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: YBOFREVRRLCBAF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.38, ALogP 4.81, HBA 5, HBD 2, PSA 89.8, QED 0.5
Compound (SMILES): CCN(C(=S)NC(=O)CCc1ccccc1)c1ccccc1
InChIKey: XBVMFEUGPXDKNI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.44, ALogP 3.55, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cn1ncc(Br)c1C(=O)Nc1ccc(F)cc1F
InChIKey: UBWLQIWFVGUHBI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.11, ALogP 2.71, HBA 3, HBD 1, PSA 46.92, QED 0.93