lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1
InChIKey: HNYJEFIKVCVIDI-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 335.44, ALogP 4.21, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(Cl)c2)cc1
InChIKey: TWRUFDHASJVGCE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.93, ALogP 5.23, HBA 4, HBD 2, PSA 78.45, QED 0.41
Compound (SMILES): Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccc2c(c1)OCO2
InChIKey: XMHTUTLCTOYCSL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.33, ALogP 3.18, HBA 8, HBD 2, PSA 113.04, QED 0.72
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1
InChIKey: YNMMVRIQKYUNQT-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 381.48, ALogP 4.33, HBA 5, HBD 0, PSA 45.15, QED 0.53
Compound (SMILES): Cc1nc(SCC(=O)Nc2cc(C)on2)c2c3c(sc2n1)CCCC3
InChIKey: YDIXFXKLOIDVCZ-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 374.49, ALogP 3.91, HBA 7, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): Cc1ccc(N=C(S)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: VCKSZZUSBYOEKT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 445.65, ALogP 5.71, HBA 3, HBD 2, PSA 61.77, QED 0.35
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Nc3ccccc3)nc21
InChIKey: NLSYFSSVAVJYMF-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.45, ALogP 3.31, HBA 8, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: BAXFJLFGZNSWBF-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.36, ALogP 3.79, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1C
InChIKey: OXHUKLPNXVCKLP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.3, ALogP 2.69, HBA 3, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): O=C1N/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1c1cccc(Cl)c1
InChIKey: OSSCOCGGWZTOFR-RVDMUPIBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.8, ALogP 2.87, HBA 5, HBD 1, PSA 75.02, QED 0.66
Compound (SMILES): Cc1ccc(CNc2ccc3c(c2)OCO3)c(C)c1
InChIKey: HMCFVTVUCIZQHO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.32, ALogP 3.64, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): O=C1CNC(=S)N1c1nc(-c2ccccc2)cs1
InChIKey: AOZFVNQLWLAVQQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.36, ALogP 2.03, HBA 4, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CC(=O)c1cccc(OCC(O)CN2CC=C(c3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIKey: IIPZJXZTIJGMBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  75.21 nM (pChEMBL 7.124000072479248)
Descriptors: MW 351.45, ALogP 3.42, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): COc1cc2c(cc1NC(=O)C1CCCO1)oc1ccccc12
InChIKey: SLVHSSYJYBEKCJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.34, ALogP 3.71, HBA 4, HBD 1, PSA 60.7, QED 0.8
Compound (SMILES): C=CCn1c(S)nnc1-c1ccco1
InChIKey: YSDWGZLERHARHG-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 207.26, ALogP 2.01, HBA 5, HBD 1, PSA 43.85, QED 0.62
Compound (SMILES): O=C1/C(=C\c2ccccn2)SC(=S)N1Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: YVKXFTNXJDGYPI-IZZDOVSWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.84, ALogP 4.38, HBA 6, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIKey: MMIOHWUCIPXLNA-SDNWHVSQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 33234.5 nM (pChEMBL 4.480000019073486)
Descriptors: MW 308.45, ALogP 5.31, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: SSHMKHPXXGTLGA-QGOAFFKASA-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  15662 nM (pChEMBL 4.804999828338623)
Descriptors: MW 373.37, ALogP 3.27, HBA 4, HBD 2, PSA 91.64, QED 0.54
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(Cl)cc3)nc(N)c2C#N)co1
InChIKey: ULMVEMLCXMFMMN-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc1
InChIKey: CRKPXCKCXNGEJK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.84, ALogP 4.03, HBA 4, HBD 1, PSA 60.06, QED 0.75
Compound (SMILES): [C-]#[N+]/C(C#N)=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: MKUVGSJPVXTADZ-JYRVWZFOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.39, ALogP 4.77, HBA 2, HBD 1, PSA 48.38, QED 0.6
Compound (SMILES): Cc1ccccc1NCc1ccc(O)c2ncccc12
InChIKey: KQYZVYHKUWPULP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)sc2c1
InChIKey: HPWBNQMWNITKQZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.47, ALogP 5.35, HBA 4, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): N#Cc1cccc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: LPYYHWQSSYGPFI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): C[C@H]1CCC/C=C/C2C[C@H](O)C[C@@]2(O)C/C=C/C(=O)O1
InChIKey: YARPKTMEHCQHGA-JPXKWFFHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 2930.9 nM (pChEMBL 5.53000020980835)
Descriptors: MW 280.36, ALogP 2.11, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCC(C)N1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S
InChIKey: NUVGZZSFJUSOFV-AQTBWJFISA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.65, ALogP 4.23, HBA 8, HBD 1, PSA 75.94, QED 0.33
Compound (SMILES): Clc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2
InChIKey: YQMGMFNVMXLSPT-LKTVYLICSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.74, ALogP 4.18, HBA 3, HBD 1, PSA 34.4, QED 0.85
Compound (SMILES): CN(C)CCCn1c(N)c(C#N)c2nc(C#N)c(C#N)nc21
InChIKey: JBTJTOUYICDBPV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.32, ALogP 0.58, HBA 8, HBD 1, PSA 131.34, QED 0.87
Compound (SMILES): Cc1sc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)c(C#N)c1C
InChIKey: ASJASRUWLZUSCV-NSIKDUERSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.53, ALogP 4.13, HBA 6, HBD 1, PSA 57.82, QED 0.64
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCC3)nc2c1
InChIKey: DQLXRLGAWZKJIP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.56, ALogP 3.28, HBA 8, HBD 1, PSA 110.58, QED 0.3
Compound (SMILES): CCCCN(CC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: JDEWFFZAJYWXGB-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.67, ALogP 3.25, HBA 6, HBD 2, PSA 80.81, QED 0.48
Compound (SMILES): Nc1ccc(-c2nc3cc(-c4nc5ccccc5o4)ccc3[nH]2)cc1
InChIKey: UXSGJSHUANWDRS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.36, ALogP 4.62, HBA 4, HBD 2, PSA 80.73, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1C(=O)O
InChIKey: OHCLTJPHXIFMGW-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 421.45, ALogP 3.25, HBA 7, HBD 1, PSA 93.89, QED 0.61
Compound (SMILES): COc1ccc2nc(N3CCCCC3)c(C#N)cc2c1
InChIKey: CUPQFMAETQXXEL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.33, ALogP 3.11, HBA 4, HBD 0, PSA 49.15, QED 0.84
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2cccc3ccccc23)c2ccccc12
InChIKey: IEDDUUCBRAGPHC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 11410 nM (pChEMBL 4.940000057220459)
Descriptors: MW 463.54, ALogP 5.5, HBA 5, HBD 4, PSA 102.75, QED 0.27
Compound (SMILES): COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1cc(C)on1
InChIKey: VLWIVWDZEUGVSF-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 343.36, ALogP 3.15, HBA 7, HBD 1, PSA 94.32, QED 0.73
Compound (SMILES): Cc1occc1C(=O)Nc1cc(C(C)(C)C)on1
InChIKey: SEBFKRQYDKHURI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.28, ALogP 3.13, HBA 4, HBD 1, PSA 68.27, QED 0.89
Compound (SMILES): CCn1c2ccccc2c2cc(C3C(C#N)=C(N)Oc4[nH]nc(COC)c43)ccc21
InChIKey: JUCITSRMUFYEPI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.45, ALogP 3.9, HBA 6, HBD 2, PSA 101.88, QED 0.54
Compound (SMILES): CC(C)CN(Cc1c(O)ccc2c3c(c(=O)oc12)CCC3)CC(C)C
InChIKey: NGXNLRWGXCVBNE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.47, ALogP 4.1, HBA 4, HBD 1, PSA 53.68, QED 0.8
Compound (SMILES): Cc1oc2c(O)c(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1
InChIKey: ZVWHFHQBQHDONN-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 334.33, ALogP 3.37, HBA 6, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C2\CCC(C3=CCCC3)=C2N2CCOCC2)cc1
InChIKey: ZZHULVBSKSJBCJ-OBGWFSINSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 4.47, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): Cc1csc2nc(CSc3nc4ccccc4o3)c(Br)n12
InChIKey: AMEGAZZKWMTEOC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.29, ALogP 4.9, HBA 6, HBD 0, PSA 43.33, QED 0.47
Compound (SMILES): O=C(O)C(=O)O.Oc1ccccc1NCC(O)Cn1ccc2ccccc21
InChIKey: NXSLHBJYAFYTIX-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 282.34, ALogP 2.82, HBA 4, HBD 3, PSA 57.42, QED 0.63
Compound (SMILES): CCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIKey: CSECYJAEHMEONL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.8, ALogP 3.09, HBA 8, HBD 0, PSA 114.71, QED 0.51
Compound (SMILES): Oc1ccc(-c2nc3ccccn3c2NCc2ccco2)cc1
InChIKey: DDHZYEQOWQQBDS-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.34, ALogP 3.91, HBA 5, HBD 2, PSA 62.7, QED 0.6
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: BHLYQBYKYUIAIR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 267.29, ALogP 3.2, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccc(OC)c(Br)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UASPQOUICXEIES-ZZSYSKQCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 702.62, ALogP 5.91, HBA 6, HBD 0, PSA 81.08, QED 0.2
Compound (SMILES): Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12
InChIKey: LBOTVCGVALXEGK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.21, ALogP 3.73, HBA 2, HBD 2, PSA 46.25, QED 0.62
Compound (SMILES): COc1ccc2nc3c(c([Si](C)(C)C(C)(C)C)c2c1)Cn1c-3cccc1=O
InChIKey: QBUPXYWAZHRARS-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.55
Compound (SMILES): CN(C)c1nc(-c2ccccn2)nnc1-c1ccccc1
InChIKey: HAFZKOVMNKGNKS-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6166 nM (pChEMBL 5.210000038146973)
Descriptors: MW 277.33, ALogP 2.67, HBA 5, HBD 0, PSA 54.8, QED 0.74
Compound (SMILES): Oc1ccc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc1O
InChIKey: OGERJCPZFKTIGD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 327.38, ALogP 4.95, HBA 3, HBD 2, PSA 53.35, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc2cc3c(cn2c1=O)CCCC3
InChIKey: XGYZBBQVRSDCQM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 272.3, ALogP 1.75, HBA 5, HBD 0, PSA 60.67, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)c(C=O)c3c1[C@H](C2)N(C)CC3
InChIKey: CLSKRRFGIZCINS-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.44, ALogP 3.29, HBA 6, HBD 0, PSA 57.23, QED 0.74
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)c1ccccc1
InChIKey: AEODUJSAGVIFRF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.35, ALogP 3.71, HBA 5, HBD 0, PSA 55.99, QED 0.53
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1cccc(F)c1
InChIKey: CMWWMQNKLYFPIE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.48, ALogP 2.36, HBA 7, HBD 2, PSA 98.3, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)COc1ccc(CNc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: PECFOMDQSAZYEZ-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.44, ALogP 3.17, HBA 5, HBD 4, PSA 99.27, QED 0.54
Compound (SMILES): O=C1N=C(Nc2ccc(O)cc2)S/C1=C\C=C\c1ccco1
InChIKey: FARBORZZVJAVDC-NQDFZQDQSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  30240 nM (pChEMBL 4.519000053405762)
Descriptors: MW 312.35, ALogP 3.62, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): Cc1n[nH]c(S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C(=O)O)n1
InChIKey: FSTMVTJCUXGKFP-AUWJEWJLSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 1759 nM (pChEMBL 5.75)
Descriptors: MW 405.82, ALogP 3.94, HBA 6, HBD 3, PSA 129.31, QED 0.41
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCn2c1nc1ccccc12
InChIKey: GSSFOYNEDBNZSU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.56, ALogP 2.49, HBA 8, HBD 0, PSA 101.29, QED 0.46
Compound (SMILES): Cc1ccc(NN2C(=O)C=C(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: ONPUYTXDZFOYJX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.76, ALogP 3.43, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)Nc4ccccc4)CC3)cc21
InChIKey: LKXUOBKQXAYQOV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.46, ALogP 3.21, HBA 5, HBD 2, PSA 94.88, QED 0.65
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(N(C)C)c3c2)cc1
InChIKey: UBZNQOALRSZEOK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.39, ALogP 3.43, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): N#Cc1nccnc1S(=O)(=O)c1cccs1
InChIKey: HGCFMGDVMNCLNU-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 251.29, ALogP 1.24, HBA 6, HBD 0, PSA 83.71, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)NCCCN(C)C)cc1
InChIKey: IFTAUFOEDCOUKF-QJOMJCCJSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6842 nM (pChEMBL 5.170000076293945)
Descriptors: MW 510.43, ALogP 4.86, HBA 4, HBD 2, PSA 74.58, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1
InChIKey: HNYJEFIKVCVIDI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.44, ALogP 4.21, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2cccc(Cl)c2)cc1
InChIKey: TWRUFDHASJVGCE-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 = 7708 nM (pChEMBL 5.110000133514404)
Descriptors: MW 459.93, ALogP 5.23, HBA 4, HBD 2, PSA 78.45, QED 0.41
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1
InChIKey: YNMMVRIQKYUNQT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 381.48, ALogP 4.33, HBA 5, HBD 0, PSA 45.15, QED 0.53
Compound (SMILES): Cc1nc(SCC(=O)Nc2cc(C)on2)c2c3c(sc2n1)CCCC3
InChIKey: YDIXFXKLOIDVCZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.49, ALogP 3.91, HBA 7, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Nc3ccccc3)nc21
InChIKey: NLSYFSSVAVJYMF-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.45, ALogP 3.31, HBA 8, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: BAXFJLFGZNSWBF-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 319.36, ALogP 3.79, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): O=C1N/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1c1cccc(Cl)c1
InChIKey: OSSCOCGGWZTOFR-RVDMUPIBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 373.8, ALogP 2.87, HBA 5, HBD 1, PSA 75.02, QED 0.66
Compound (SMILES): Cc1ccc(CNc2ccc3c(c2)OCO3)c(C)c1
InChIKey: HMCFVTVUCIZQHO-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.32, ALogP 3.64, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COc1cc2c(cc1NC(=O)C1CCCO1)oc1ccccc12
InChIKey: SLVHSSYJYBEKCJ-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 311.34, ALogP 3.71, HBA 4, HBD 1, PSA 60.7, QED 0.8
Compound (SMILES): O=C1/C(=C\c2ccccn2)SC(=S)N1Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: YVKXFTNXJDGYPI-IZZDOVSWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.84, ALogP 4.38, HBA 6, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIKey: MMIOHWUCIPXLNA-SDNWHVSQSA-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 308.45, ALogP 5.31, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(Cl)cc3)nc(N)c2C#N)co1
InChIKey: ULMVEMLCXMFMMN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc1
InChIKey: CRKPXCKCXNGEJK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.84, ALogP 4.03, HBA 4, HBD 1, PSA 60.06, QED 0.75
Compound (SMILES): [C-]#[N+]/C(C#N)=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: MKUVGSJPVXTADZ-JYRVWZFOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.39, ALogP 4.77, HBA 2, HBD 1, PSA 48.38, QED 0.6
Compound (SMILES): Cc1ccccc1NCc1ccc(O)c2ncccc12
InChIKey: KQYZVYHKUWPULP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)sc2c1
InChIKey: HPWBNQMWNITKQZ-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 = 2691 nM (pChEMBL 5.570000171661377)
Descriptors: MW 416.47, ALogP 5.35, HBA 4, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): N#Cc1cccc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: LPYYHWQSSYGPFI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): CCC(C)N1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S
InChIKey: NUVGZZSFJUSOFV-AQTBWJFISA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS fluorescence polarization-based dose response confirmatory screen for the Siah-1 primary assay utilizing an alternative fluorophore, fluorescein-labeled plectin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 5665 nM (pChEMBL 5.25)
Descriptors: MW 474.65, ALogP 4.23, HBA 8, HBD 1, PSA 75.94, QED 0.33
Compound (SMILES): Clc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2
InChIKey: YQMGMFNVMXLSPT-LKTVYLICSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.74, ALogP 4.18, HBA 3, HBD 1, PSA 34.4, QED 0.85
Compound (SMILES): CN(C)CCCn1c(N)c(C#N)c2nc(C#N)c(C#N)nc21
InChIKey: JBTJTOUYICDBPV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.32, ALogP 0.58, HBA 8, HBD 1, PSA 131.34, QED 0.87
Compound (SMILES): Cc1sc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)c(C#N)c1C
InChIKey: ASJASRUWLZUSCV-NSIKDUERSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 373.53, ALogP 4.13, HBA 6, HBD 1, PSA 57.82, QED 0.64
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCC3)nc2c1
InChIKey: DQLXRLGAWZKJIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.56, ALogP 3.28, HBA 8, HBD 1, PSA 110.58, QED 0.3
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1C(=O)O
InChIKey: OHCLTJPHXIFMGW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 421.45, ALogP 3.25, HBA 7, HBD 1, PSA 93.89, QED 0.61
Compound (SMILES): COc1ccc2nc(N3CCCCC3)c(C#N)cc2c1
InChIKey: CUPQFMAETQXXEL-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.33, ALogP 3.11, HBA 4, HBD 0, PSA 49.15, QED 0.84
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2cccc3ccccc23)c2ccccc12
InChIKey: IEDDUUCBRAGPHC-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 463.54, ALogP 5.5, HBA 5, HBD 4, PSA 102.75, QED 0.27
Compound (SMILES): COC(=O)c1c(-c2cccnc2)csc1NC(=O)c1cc(C)on1
InChIKey: VLWIVWDZEUGVSF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 3.15, HBA 7, HBD 1, PSA 94.32, QED 0.73
Compound (SMILES): CCn1c2ccccc2c2cc(C3C(C#N)=C(N)Oc4[nH]nc(COC)c43)ccc21
InChIKey: JUCITSRMUFYEPI-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 399.45, ALogP 3.9, HBA 6, HBD 2, PSA 101.88, QED 0.54
Compound (SMILES): CC(C)CN(Cc1c(O)ccc2c3c(c(=O)oc12)CCC3)CC(C)C
InChIKey: NGXNLRWGXCVBNE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 343.47, ALogP 4.1, HBA 4, HBD 1, PSA 53.68, QED 0.8
Compound (SMILES): Cc1oc2c(O)c(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1
InChIKey: ZVWHFHQBQHDONN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.33, ALogP 3.37, HBA 6, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C2\CCC(C3=CCCC3)=C2N2CCOCC2)cc1
InChIKey: ZZHULVBSKSJBCJ-OBGWFSINSA-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 352.43, ALogP 4.47, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): Cc1csc2nc(CSc3nc4ccccc4o3)c(Br)n12
InChIKey: AMEGAZZKWMTEOC-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 380.29, ALogP 4.9, HBA 6, HBD 0, PSA 43.33, QED 0.47