lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccco2)C3)c1OCc1ccc(F)cc1
InChIKey: DHULOXQTPVNLCX-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  12209 nM (pChEMBL 4.913000106811523)
Descriptors: MW 486.5, ALogP 5.21, HBA 7, HBD 1, PSA 107.71, QED 0.51
Compound (SMILES): Cc1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1
InChIKey: JLBLZNGEXKXTTM-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 365.46, ALogP 3.8, HBA 5, HBD 0, PSA 60.48, QED 0.83
Compound (SMILES): O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)NC(=O)NC1CCCCC1
InChIKey: PUIICKIWVDHNTB-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 495.5, ALogP 3.08, HBA 6, HBD 3, PSA 130.67, QED 0.51
Compound (SMILES): c1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1
InChIKey: AMRPAMSVFKIGHT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.35, ALogP 2.81, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCCC(c2nc(O)c3nnn(Cc4ccc(C)cc4)c3n2)C1
InChIKey: DOSIRIXVKFAYNZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.56, ALogP 4.09, HBA 8, HBD 2, PSA 118.29, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)c(OC)c1
InChIKey: RZRSTPFHKOJORI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.48, ALogP 4.86, HBA 6, HBD 1, PSA 73.86, QED 0.56
Compound (SMILES): CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIKey: WLQPQTDGBHABFY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.87, ALogP 2.36, HBA 6, HBD 1, PSA 75.92, QED 0.75
Compound (SMILES): CC1(c2ccc(Cl)cc2Cl)OCC(Cn2ccnc2)O1.O=C(O)C(=O)O
InChIKey: GIONHHWTCWSWAC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.18, ALogP 3.48, HBA 4, HBD 0, PSA 36.28, QED 0.87
Compound (SMILES): Nc1nn2cc(-c3ccccc3)nc2c2ccccc12
InChIKey: FPZLJNFFUADCKW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.3, ALogP 3.13, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: RXUYBRBHSVBMNN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.3, ALogP 2.37, HBA 5, HBD 0, PSA 61.83, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)c1
InChIKey: CHCSSKICPPSTFH-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 337.35, ALogP 4.16, HBA 4, HBD 0, PSA 38.25, QED 0.84
Compound (SMILES): c1ccc2c(-c3nc4ncccc4o3)cccc2c1
InChIKey: DEEXYORJAHHXIN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 246.27, ALogP 4.04, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2c(C)nn1-c1cccc(Cl)c1
InChIKey: LPTMZIPOOYNEGW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 427.89, ALogP 3.41, HBA 7, HBD 1, PSA 106.4, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)C(Cl)C(=O)Nc1ccccc1
InChIKey: XJFGZQMRELIYGR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 253.73, ALogP 2.85, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCOCC1
InChIKey: CFIQVWWGTNUOJB-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 304.26, ALogP 1.17, HBA 6, HBD 0, PSA 102.89, QED 0.47
Compound (SMILES): O=C(NNc1ccccc1Br)C(O)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: CTNSEDNBMDZZNT-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2593 nM (pChEMBL 5.590000152587891)
Descriptors: MW 533.27, ALogP 5.87, HBA 3, HBD 3, PSA 61.36, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc1
InChIKey: XMJIRJQSDSUUTG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.44, ALogP 4.64, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): N#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: GLRYGWAOQPOYTH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 461.48, ALogP 5.11, HBA 5, HBD 1, PSA 103.41, QED 0.4
Compound (SMILES): Cc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1.[Cl-]
InChIKey: RVEYUPORRVWHSU-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3735 nM (pChEMBL 5.429999828338623)
Descriptors: MW 358.29, ALogP 5.05, HBA 1, HBD 0, PSA 8.81, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-c2ccccc2F)o1
InChIKey: HUCVGGUGYKTHBA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.31, ALogP 4.35, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): CC1CCc2cc(F)cc3c(O)c(C(=O)NCC4CCCO4)c(=O)n1c23
InChIKey: GEFSRBGKUVJSSJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 360.39, ALogP 2.26, HBA 5, HBD 2, PSA 80.56, QED 0.88
Compound (SMILES): COc1ccc(C2=NN(C3=NN=C(N)Cc4ncnn43)C(O)(C(F)(F)F)C2)cc1
InChIKey: YCCNVVKAEYQHRK-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 408.34, ALogP 0.68, HBA 10, HBD 2, PSA 126.51, QED 0.75
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(-c2cc3ccccc3o2)n1
InChIKey: NMHRVLGGFMRWTB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.35, ALogP 3.62, HBA 7, HBD 2, PSA 99.09, QED 0.59
Compound (SMILES): O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccco1
InChIKey: OJUZLPMHOJWBKE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.23, ALogP 3.39, HBA 4, HBD 2, PSA 90.95, QED 0.69
Compound (SMILES): Cc1ccc(F)c(NC(=O)/C(C#N)=C(\O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: PGHKSDYRLSZKEF-MNDPQUGUSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6328 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.41, ALogP 4.86, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): CN(C)CCNC(=O)c1coc(=O)c(Br)c1
InChIKey: QWECBWLQUCGEJG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.13, ALogP 0.69, HBA 4, HBD 1, PSA 62.55, QED 0.89
Compound (SMILES): COc1cc2c(cc1NCc1ccccn1)oc1ccccc12
InChIKey: FNVJJASZJKZALN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.35, ALogP 4.6, HBA 4, HBD 1, PSA 47.29, QED 0.6
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: LOMJSMGRQINDRH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475, ALogP 4.07, HBA 6, HBD 1, PSA 92.26, QED 0.6
Compound (SMILES): CCCc1cc(O)n2nc(-c3ccc(C)cc3)cc2n1
InChIKey: YYCDAWCSKXICGQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.33, ALogP 3.36, HBA 4, HBD 1, PSA 50.42, QED 0.79
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccccc1C(=O)NCc1ccco1
InChIKey: TZJAQSKIXSRKKW-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 369.81, ALogP 4.51, HBA 3, HBD 3, PSA 83.37, QED 0.62
Compound (SMILES): Cc1cc(OCc2cc(C(=O)O)oc2C)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: VBNNMGWQAMSGJG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 368.39, ALogP 4.16, HBA 5, HBD 1, PSA 89.88, QED 0.7
Compound (SMILES): O=C(c1ccncc1)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: UHJXCTGYFNIRSB-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 477.5, ALogP 4.65, HBA 7, HBD 0, PSA 123.62, QED 0.3
Compound (SMILES): CCCCOCCCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: DXFGSNBJTHKXQD-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 298.39, ALogP 3.68, HBA 4, HBD 2, PSA 62.83, QED 0.62
Compound (SMILES): O=C(COC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cc(F)ccc1F
InChIKey: RRUWISUHKTYJGI-SIARZVSRSA-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 488.54, ALogP 4.29, HBA 6, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): CC(=O)Oc1ccc2c(C)c(CC(C)O)c(=O)oc2c1
InChIKey: MZOINBOXULCRCF-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 276.29, ALogP 1.95, HBA 5, HBD 1, PSA 76.74, QED 0.53
Compound (SMILES): CCc1cc(C(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c2ccccc2n1
InChIKey: XELOJBOAXDYZJW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 6883.57 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.37, ALogP 4.82, HBA 6, HBD 2, PSA 133.84, QED 0.29
Compound (SMILES): CCOc1ccc(N2CSC3=C(C#N)C(c4ccccc4Cl)CC(=O)N3C2)cc1
InChIKey: NHRWFZXWMCOFCE-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 425.94, ALogP 4.96, HBA 5, HBD 0, PSA 56.57, QED 0.69
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: HJTRMEGUGUEQFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.46, ALogP 3.11, HBA 6, HBD 1, PSA 105.92, QED 0.62
Compound (SMILES): O=C1c2cccc3cccc(c23)N1Cc1ccc(F)cc1
InChIKey: BVBDVJKNARJWII-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 5152 nM (pChEMBL 5.289999961853027)
Descriptors: MW 277.3, ALogP 4.14, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(S)=Nc2ccccc2)o1
InChIKey: NRMHIDNCTRDDRQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.47, ALogP 5.36, HBA 3, HBD 1, PSA 41.1, QED 0.39
Compound (SMILES): COc1c(CC=C(C)C)cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1CC=C(C)C
InChIKey: JHEBMTRMMJXPTM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.52, ALogP 5.83, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): Cc1ccc(OC(=O)COc2ccccc2C)c(-n2nc3ccccc3n2)c1
InChIKey: JPYYDWXSNLYBCT-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 373.41, ALogP 4.02, HBA 6, HBD 0, PSA 66.24, QED 0.39
Compound (SMILES): O=C(O[C@@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1
InChIKey: TUSDEZXZIZRFGC-NLRGORRRSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 634.46, ALogP -0.3, HBA 18, HBD 11, PSA 310.66, QED 0.1
Compound (SMILES): Nc1ccc(CCc2nc3ccccc3o2)cc1
InChIKey: MGGJGFVVDXXCPJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.29, ALogP 3.2, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): Br.CCOC(=O)CCCc1sc(N)nc1-c1[nH]c(O)nc1C
InChIKey: YHQGKQMKJIFINS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.38, ALogP 2.02, HBA 7, HBD 3, PSA 114.12, QED 0.7
Compound (SMILES): CC1=Nc2ccccc2/C1=C\c1nc(-c2ccccc2)oc1O
InChIKey: PLQXOJCBVIRMCS-PTNGSMBKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.33, ALogP 4.69, HBA 4, HBD 1, PSA 58.62, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: ZQQDGXBHYGCVIL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 15311 nM (pChEMBL 4.820000171661377)
Descriptors: MW 367.4, ALogP 3.7, HBA 6, HBD 1, PSA 79.98, QED 0.53
Compound (SMILES): O=C(NCCc1cn2ccccc2n1)C1CCCCC1
InChIKey: MMPCMLXWXYZPBO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.36, ALogP 2.57, HBA 3, HBD 1, PSA 46.4, QED 0.93
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3[nH]c(-c4cccnc4)nc3c2)N1Cc1ccco1
InChIKey: HDDKUZXMQTXGTK-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 421.46, ALogP 4.98, HBA 5, HBD 2, PSA 87.05, QED 0.42
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccc(Cl)c2)nc1O
InChIKey: YMKDZXQLWARBNI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.65, ALogP 4, HBA 3, HBD 1, PSA 56.91, QED 0.87
Compound (SMILES): CC1(C)CC2=NC(SCC(=O)Nc3ccccc3)=C(C#N)C3(CCCCC3)C2=C(O)C1
InChIKey: UHOKJHNVZOEXIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.59, ALogP 6.13, HBA 5, HBD 2, PSA 85.48, QED 0.6
Compound (SMILES): CCC(C)(C)c1ccc(OCCCC[n+]2ccccc2)c(C(C)(C)CC)c1.[Br-]
InChIKey: WRCCVBUOMPMDJI-UHFFFAOYSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.59, ALogP 6.21, HBA 1, HBD 0, PSA 13.11, QED 0.36
Compound (SMILES): Cc1occc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: CXAFOZICRZHBTB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.26, ALogP 2.61, HBA 4, HBD 1, PSA 60.7, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1
InChIKey: JPCLFCXLOLLRPM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.4, ALogP 4.2, HBA 7, HBD 1, PSA 90.14, QED 0.47
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CNc1ccc(O)cc1
InChIKey: PDDDUZZNXYBJSX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.31, ALogP 1.57, HBA 4, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIKey: KPCDIXZQWAGUSI-UAKAABGRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.91, ALogP 3.08, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): O=C(CCl)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: WCNGHJWXHCWDNG-QPJJXVBHSA-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 343.81, ALogP 3.74, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C(CCCCCn1c(SCc2ccncc2)nc2ccccc2c1=O)NCc1ccco1
InChIKey: MKOABWNEWKDAIC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 462.58, ALogP 4.55, HBA 7, HBD 1, PSA 90.02, QED 0.2
Compound (SMILES): CC1CC(C)CN(C(=O)CSc2nc(Cc3cccs3)nc3ccccc23)C1
InChIKey: SGORSFNEAJAJHL-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 411.6, ALogP 4.88, HBA 5, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc([N+](=O)[O-])o1
InChIKey: JDGBLHAEFVTTDT-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 = 13880 nM (pChEMBL 4.860000133514404)
Descriptors: MW 351.27, ALogP 2.51, HBA 8, HBD 1, PSA 145.53, QED 0.42
Compound (SMILES): COc1ccc(CNC2=NN=C(c3ccccc3)CS2)cc1
InChIKey: VDZNVYMUHYFTJS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.41, ALogP 3.29, HBA 5, HBD 1, PSA 45.98, QED 0.94
Compound (SMILES): Oc1nc(CN2CCc3ccccc32)nc2scc(-c3cccs3)c12
InChIKey: XQDJUQZSKDDJOR-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 365.48, ALogP 4.69, HBA 6, HBD 1, PSA 49.25, QED 0.57
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)OCc1ccccc1
InChIKey: GYUBMYDXGKDAHS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.4, ALogP 4.21, HBA 6, HBD 0, PSA 65.22, QED 0.31
Compound (SMILES): CCn1nc(NC(=O)c2ccccn2)c2cc3cc(C)ccc3nc21
InChIKey: PDYNCVZDGNMFPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): N#CCCN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1
InChIKey: BCEZYKQVRQNKSZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.33, ALogP 4.46, HBA 4, HBD 0, PSA 43.41, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(NN=C(S)Nc2ccccc2)cc1
InChIKey: IWXKCYOPIUMBPU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.33, ALogP 3.32, HBA 4, HBD 3, PSA 79.56, QED 0.26
Compound (SMILES): COc1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1
InChIKey: CMQRVSPKRIIKTM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.67, ALogP 1.77, HBA 5, HBD 0, PSA 67.91, QED 0.83
Compound (SMILES): O=C(NC1=NCCS1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIKey: BBVYIONOQCOOKS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.51, ALogP 5.4, HBA 4, HBD 1, PSA 54.35, QED 0.49
Compound (SMILES): C=CCn1c(O)nnc1Sc1ncc([N+](=O)[O-])s1
InChIKey: YSZAZEPYQPEATB-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 285.31, ALogP 1.69, HBA 9, HBD 1, PSA 106.97, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)C(NC(=O)c2ccco2)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: CAOIKVCYBDFTHC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.52, ALogP 3.68, HBA 6, HBD 3, PSA 114.43, QED 0.39
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)ccc21.[I-]
InChIKey: LYTBSWCQOJQCBM-UHFFFAOYSA-M
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.53, ALogP 5.69, HBA 2, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(S)=Nc3cccc(F)c3)c2c1
InChIKey: ASCXTZDBZIXCLK-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 453.61, ALogP 6.35, HBA 3, HBD 2, PSA 40.62, QED 0.19
Compound (SMILES): COc1ccc(CCNc2ncnc3sccc23)cc1OC
InChIKey: HZSOEMDGVPQNDT-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 371.44 nM (pChEMBL 6.429999828338623)
Descriptors: MW 315.4, ALogP 3.36, HBA 6, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): Cc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: NKPYARCADGOZKH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.51, ALogP 3.54, HBA 5, HBD 0, PSA 59.38, QED 0.69
Compound (SMILES): Cc1cc(-c2nc3c4c5c(sc4nc(O)n3n2)CCC5)c(C)o1
InChIKey: YGPJLKQZLKAVBZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3045.89 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.38, ALogP 3.41, HBA 7, HBD 1, PSA 76.45, QED 0.58
Compound (SMILES): CC[N+]1=C(C)C(C)(C)c2cc(C)ccc21.[I-]
InChIKey: CRVFWGHOBUHZAW-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 202.32, ALogP 3.41, HBA 0, HBD 0, PSA 3.01, QED 0.61
Compound (SMILES): Cn1cccc1/C=C1/C(=O)NC(=S)N(Cc2ccc(F)cc2)C1=O
InChIKey: LBIKHEQYPNHVFY-ZROIWOOFSA-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 343.38, ALogP 1.99, HBA 4, HBD 1, PSA 54.34, QED 0.53
Compound (SMILES): CC1(C)OC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C(=O)O1
InChIKey: WAJBQQZCOOAKIG-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 377.37, ALogP 1.81, HBA 7, HBD 1, PSA 125.9, QED 0.49
Compound (SMILES): Cc1cccc(CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1
InChIKey: IQEAIXDYKIYSCN-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 362.48, ALogP 4.74, HBA 6, HBD 1, PSA 86.49, QED 0.68
Compound (SMILES): CN1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)NC1=S
InChIKey: ZYNMFTZXKHFAJF-SXGWCWSVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.46, ALogP 2.24, HBA 5, HBD 2, PSA 79.51, QED 0.51
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)Oc1ccccc1
InChIKey: AMXLXACLVOQJIS-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 310.31, ALogP 3.57, HBA 4, HBD 2, PSA 80.42, QED 0.72
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1ccc2c(c1)OCCO2
InChIKey: ANNOXMPVMJABQL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.49, ALogP 3.93, HBA 7, HBD 1, PSA 90.41, QED 0.53
Compound (SMILES): Cc1cc(-c2nc3cccnc3s2)ccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: XVKPBTUXTFPXPM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.52, ALogP 4.24, HBA 7, HBD 1, PSA 90.41, QED 0.51
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2F)sc2nc(Cc3ccccc3)cc(C(F)(F)F)c12
InChIKey: BLZICZKXDZKEKR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.44, ALogP 5.88, HBA 4, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): CCN(CC)c1ccc2c(Cl)cc(=O)oc2c1
InChIKey: RNVTULXTDSCADN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.71, ALogP 3.29, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): CC1CCCN(c2ccc(C(=O)NCCc3ccccc3)cn2)C1
InChIKey: PZXUNOBSZVXIMI-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 323.44, ALogP 3.29, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: LKWJKVAIURFHNT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 499.64, ALogP 3.31, HBA 7, HBD 1, PSA 99.26, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)cc1
InChIKey: GCVQIGHVKKCWJF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 424.52, ALogP 3.46, HBA 5, HBD 0, PSA 80.48, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccco1)N(c1ccccn1)c1ccccn1
InChIKey: VVZAODPQTBZEMJ-MDZDMXLPSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.31, ALogP 3.45, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): CCCSC(=S)c1c(C)nn(-c2ccccc2)c1O
InChIKey: KQFKPYLNUJVRPI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.43, ALogP 3.71, HBA 5, HBD 1, PSA 38.05, QED 0.87
Compound (SMILES): Brc1ccc(-c2cn3c(n2)CCc2ccc4cccnc4c2-3)cc1
InChIKey: LVXLZDXXAAXWKS-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.26, ALogP 4.95, HBA 3, HBD 0, PSA 30.71, QED 0.47