lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCC(C)C3)c1
InChIKey: PYMNHHOLIWZYKE-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 440.57, ALogP 5.66, HBA 6, HBD 2, PSA 72.73, QED 0.5
Compound (SMILES): O=c1c2ccccc2nnn1COc1cccc2ccccc12
InChIKey: DYVHUBHAUNMYET-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.32, ALogP 2.98, HBA 5, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): CCOC(=O)c1c(N)n(CCCOC(=O)c2ccco2)c2nc3ccccc3nc12
InChIKey: JBIVGEZDJVWZTJ-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 408.41, ALogP 3.18, HBA 9, HBD 1, PSA 122.47, QED 0.37
Compound (SMILES): CCOC(=O)O[C@@H](C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: PFOLLRNADZZWEX-ZKRAEAORSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.53, ALogP 1.3, HBA 9, HBD 2, PSA 137.26, QED 0.35
Compound (SMILES): CCc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)c2oc3ccccc3c2n1.Cl
InChIKey: QAKDTHNABCJCEC-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 = 5669.03 nM (pChEMBL 5.25)
Descriptors: MW 415.5, ALogP 4.35, HBA 6, HBD 1, PSA 74.5, QED 0.53
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1
InChIKey: TYXAJBUJEACKIC-WDWJREJLSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 641.81, ALogP 7.1, HBA 9, HBD 0, PSA 91.71, QED 0.08
Compound (SMILES): COc1ccccc1N1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: ONQWVUWIFFRGDM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.65, ALogP 3.9, HBA 8, HBD 0, PSA 62.55, QED 0.35
Compound (SMILES): O=C1c2ccccc2NC(c2ccc3c(c2)OCCO3)N1c1ccc2c(c1)OCCO2
InChIKey: IOHAMBOFHFJUAZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.43, ALogP 4, HBA 6, HBD 1, PSA 69.26, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(CCNc2ccccc2)c([N+](=O)[O-])c1
InChIKey: WPDUWQVPOYWUIS-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 332.27, ALogP 3.07, HBA 7, HBD 1, PSA 141.45, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCCC2)cc1
InChIKey: GOGXRCKGYWLSGH-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.44, ALogP 3.41, HBA 4, HBD 2, PSA 57.51, QED 0.66
Compound (SMILES): O=C(CC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NCc1ccco1
InChIKey: QFWRTIPJYXVOOA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.96, ALogP 4.53, HBA 6, HBD 1, PSA 87.27, QED 0.56
Compound (SMILES): S=C(c1cn(CCOc2cccc3ccccc23)c2ccccc12)N1CCCC1
InChIKey: DQVJIYPIVMRRFP-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 400.55, ALogP 5.64, HBA 3, HBD 0, PSA 17.4, QED 0.4
Compound (SMILES): Cc1ccc(OCC(=O)c2cc(C)c(C)cc2C)c([N+](=O)[O-])n1
InChIKey: HWIXCTXXQXSULW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.34, ALogP 3.49, HBA 5, HBD 0, PSA 82.33, QED 0.48
Compound (SMILES): O=C(c1cccc(COc2ccc(Cl)cc2Cl)c1)N1CCN(c2ccccn2)CC1
InChIKey: GIAZQHAECZWGPF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.35, ALogP 4.93, HBA 4, HBD 0, PSA 45.67, QED 0.56
Compound (SMILES): S=C(NCc1ccccc1)NCc1cccc(CNC(=S)NCc2ccccc2)c1
InChIKey: LDWIDALLVRUMDO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.63, ALogP 4.02, HBA 2, HBD 4, PSA 48.12, QED 0.4
Compound (SMILES): Brc1ccc(-c2ncc3ccccn23)cc1
InChIKey: VIKRGAAPIRGMFX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.13, ALogP 3.76, HBA 2, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): Cc1ccc2oc(N=C(N)NC(=O)C(C)(C)C)nc2c1
InChIKey: FEGRDSCRSPKTQN-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 274.32, ALogP 2.24, HBA 4, HBD 2, PSA 93.51, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1=Cc2ccccc2OC1
InChIKey: HAUSGRVPECZHPC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 285.73, ALogP 3.75, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)o2)cc1
InChIKey: SZCXNOMNBFVNRN-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 490.54, ALogP 4.14, HBA 7, HBD 1, PSA 114.63, QED 0.43
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccc3c(c2)OCO3)c1N
InChIKey: LUZQPESBLJESJR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.38, ALogP 2.76, HBA 8, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): COc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1
InChIKey: OMSOQKOICUVLSK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.36, ALogP 2.29, HBA 6, HBD 0, PSA 67.91, QED 0.8
Compound (SMILES): COc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIKey: XXUUZERMOFIWQY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 525.99, ALogP 6.19, HBA 6, HBD 2, PSA 89.55, QED 0.29
Compound (SMILES): c1ccc2oc(NC3=NCN(CC4CCCO4)CN3)nc2c1
InChIKey: VWNLWDZATRYSQG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.35, ALogP 1.59, HBA 7, HBD 2, PSA 74.92, QED 0.9
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1C(=O)c1ccccc1
InChIKey: LEEHZZLZIUEJCZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.38, ALogP 4.43, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): O=C1OCC(c2ccccc2)=C1c1ccc(S(=O)(=O)N2CCOCC2)s1
InChIKey: ZCLAJJPBYPQMJR-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 391.47, ALogP 2.24, HBA 6, HBD 0, PSA 72.91, QED 0.75
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1ccc(Cl)cc1)Cc1ccco1
InChIKey: XUXVUUBDVADVNV-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 373.89, ALogP 4.27, HBA 6, HBD 0, PSA 59.98, QED 0.59
Compound (SMILES): Cc1ccc2cc3cc(C(=O)NCCCN4CCCCCC4)oc3nc2c1
InChIKey: SKHVDSRDDIRFSW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.48, ALogP 4.29, HBA 4, HBD 1, PSA 58.37, QED 0.69
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccco4)nc3C)cs2)cc1
InChIKey: PRPLQLOOOBDCSV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.5, ALogP 5.47, HBA 7, HBD 2, PSA 80.05, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)cc(CN(Cc1ccco1)C(=O)COc1ccccc1)c1nnnn12
InChIKey: DJYCSZBSFTYFEZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.46, ALogP 3.79, HBA 7, HBD 0, PSA 85.76, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccccc2O)c2nonc12
InChIKey: HHVJOCNDEBRJFJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.22, ALogP 2.58, HBA 7, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): CN(C)c1ncc2nc(-c3cccs3)c(=O)n(Cc3cccs3)c2n1
InChIKey: PDUWSHZAWJVOTQ-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 369.48, ALogP 3.09, HBA 8, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): Cc1ccc2c(CNCCc3ccc(Cl)cc3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1
InChIKey: HMWAOFZJSQADRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.94, ALogP 5.82, HBA 3, HBD 2, PSA 54.26, QED 0.33
Compound (SMILES): Nc1cccc(N)c1
InChIKey: WZCQRUWWHSTZEM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 108.14, ALogP 0.85, HBA 2, HBD 2, PSA 52.04, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIKey: YRNWQJSHMBXXBA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 408.47, ALogP 4.82, HBA 5, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1cc2ccccc2o1
InChIKey: LBWZZBNPBYRIBC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.37, ALogP 4.29, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)CC(=O)c2cc(Cl)ccc2O)c1
InChIKey: GVPDHEGDQSUGKQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.73, ALogP 3.81, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): Cc1cc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)[nH]n1
InChIKey: JJWPYPQVFPQHBU-VOTSOKGWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.83, ALogP 1.72, HBA 4, HBD 4, PSA 98.91, QED 0.38
Compound (SMILES): O=C(Nc1ccncc1)c1ccccc1[N+](=O)[O-]
InChIKey: OVXOOHFWTAEGEE-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 9545 nM (pChEMBL 5.019999980926514)
Descriptors: MW 243.22, ALogP 2.24, HBA 4, HBD 1, PSA 85.13, QED 0.66
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: WGLYCVMVKHRSLS-FMIVXFBMSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 3.94, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): C=CCn1cc(-c2ccccc2)cc(C#N)c1=O
InChIKey: BSXRGPIZZGMTMF-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 236.27, ALogP 2.57, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)on3)n2)cc1
InChIKey: KMABYDPCUMVSII-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.41, ALogP 3.88, HBA 7, HBD 1, PSA 91.41, QED 0.54
Compound (SMILES): Nc1nc(-c2ccc(Br)s2)c(Br)s1
InChIKey: RXZPMWULQMMBJK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.07, ALogP 3.98, HBA 4, HBD 1, PSA 38.91, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=S)SCC2(C)C)cc1
InChIKey: UXLGNVZUNJHQMF-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 301.46, ALogP 2.8, HBA 4, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1nc(Nc2ccccc2)c2nc(-c3ccccc3)n(CCN3CCOCC3)c2n1
InChIKey: VJIUTCZZSUGJKS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.51, ALogP 3.88, HBA 7, HBD 1, PSA 68.1, QED 0.52
Compound (SMILES): O=c1oc2cc([N+](=O)[O-])ccc2nc1/C=C(O)/C=C/c1ccccc1
InChIKey: QKPASNLWYLQWLD-SQKGQWCESA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.3, ALogP 3.71, HBA 6, HBD 1, PSA 106.47, QED 0.34
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccc(C)cc3)c2C)cc1
InChIKey: HMVZILDLQISFEQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 498.56, ALogP 2.89, HBA 8, HBD 1, PSA 120.77, QED 0.36
Compound (SMILES): NC(=O)c1c(NC(=O)CCCn2cnc([N+](=O)[O-])n2)sc2c1CCCC2
InChIKey: BMLJZTHBEJTMGL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.41, ALogP 1.64, HBA 8, HBD 2, PSA 146.04, QED 0.55
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1
InChIKey: GSNYPQINNIPFKR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.33, ALogP 5.65, HBA 6, HBD 1, PSA 80.91, QED 0.43
Compound (SMILES): O=C(O)CCCC(=O)N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1
InChIKey: PMHKLKSBKHHXCZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.47, ALogP 3.2, HBA 5, HBD 1, PSA 86.63, QED 0.68
Compound (SMILES): N=c1c2c(ncn1Cc1ccco1)Oc1c(ccc3ccccc13)C2c1ccccc1
InChIKey: LKXYHGQRIWQASP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.46, ALogP 5.44, HBA 5, HBD 1, PSA 64.04, QED 0.43
Compound (SMILES): CCN1CCC2(CC1)C(C#N)=C(N)Oc1c2sc2nc(C)cc(C)c12
InChIKey: DLPOGPNKULDLLF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.48, ALogP 3.35, HBA 6, HBD 1, PSA 75.17, QED 0.85
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCc1ccco1
InChIKey: UXVSLFSSHYXCCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.4, ALogP 5, HBA 6, HBD 1, PSA 84.22, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1
InChIKey: FSHZBBIWLWCYKY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 357.41, ALogP 4.65, HBA 5, HBD 1, PSA 47.79, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)c(OC)c1
InChIKey: QJEOFSWDTVXBSJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.38, ALogP 3.29, HBA 7, HBD 1, PSA 78.91, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(=O)n3cnc4ccccc43)c3ccccc3n2)cc1
InChIKey: SJYBRNSXRKIGBZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.42, ALogP 4.95, HBA 5, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccc(F)cc2)c2cc(Cl)ccc2N1
InChIKey: MEXUUSWWQSOREW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.69, ALogP 5.02, HBA 3, HBD 1, PSA 62.55, QED 0.58
Compound (SMILES): O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccccc1
InChIKey: HOSXTTDNAFCQFA-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3132 nM (pChEMBL 5.5)
Descriptors: MW 327.41, ALogP 1.95, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(C)ccc2n1
InChIKey: WBBATMQYXAEXOZ-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 394.46, ALogP 2.59, HBA 9, HBD 0, PSA 87.2, QED 0.48
Compound (SMILES): N#Cc1c(NC(NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCCC2
InChIKey: PZGISYNEUDOIKE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.48, ALogP 4.14, HBA 6, HBD 2, PSA 95.13, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C(C)C)nc3c(-c4ccccc4)c(C)nn23)cc1
InChIKey: WSOQWJBBKSJLPY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 399.5, ALogP 5.53, HBA 5, HBD 2, PSA 71.32, QED 0.46
Compound (SMILES): Fc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: FPWUSPPQEHBWHC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.23, ALogP 3.37, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): CCOc1cccc(CNc2ccc(O)cc2)c1OCc1ccc(Cl)cc1
InChIKey: KAQJMGLQVPKIJA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.88, ALogP 5.64, HBA 4, HBD 2, PSA 50.72, QED 0.49
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O
InChIKey: CENSVXZQMJBVHY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of N-terminal His6-tagged human epithelial 15-LOX2 using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 391.47, ALogP 3.27, HBA 7, HBD 3, PSA 100.55, QED 0.57
Compound (SMILES): S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2
InChIKey: IDYZHGZAMIQYFL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.43, ALogP 4.8, HBA 4, HBD 0, PSA 30.96, QED 0.65
Compound (SMILES): N#Cc1cccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)c1
InChIKey: IRKHURVTJGBPDE-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.43, ALogP 2.91, HBA 6, HBD 1, PSA 74.07, QED 0.75
Compound (SMILES): CCN1CCCC1Cn1c(-c2ccccc2)nc2c(N(CCOC)CCOC)nc(C)nc21
InChIKey: CDJHGTSUBMACEA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.6, ALogP 3.39, HBA 8, HBD 0, PSA 68.54, QED 0.44
Compound (SMILES): Nc1c(C(=O)c2ccc(Cl)cc2)sc2nsc(SCCN3CCOCC3)c12
InChIKey: XZXZPHPYNWDAIN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 440.02, ALogP 4.25, HBA 8, HBD 1, PSA 68.45, QED 0.46
Compound (SMILES): CCOc1ccc2nc(SCC(=O)c3ccc(C)s3)sc2c1
InChIKey: WKLURSPBAHDADP-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 349.5, ALogP 5.04, HBA 6, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1cccs1
InChIKey: CWJBIHJQGQSJGO-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 377.49, ALogP 4.97, HBA 6, HBD 0, PSA 47.78, QED 0.35
Compound (SMILES): CCSC1(SCC)N=C(N)C2(C#N)C(c3ccc(F)cc3)C12C#N
InChIKey: JHXWOSNCSXBZOP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.48, ALogP 3.47, HBA 6, HBD 1, PSA 85.96, QED 0.81
Compound (SMILES): Clc1ccccc1-c1nn2c(Cn3cnc4ccccc43)nnc2s1
InChIKey: SLPWMTMHGCYLCF-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 366.84, ALogP 3.9, HBA 7, HBD 0, PSA 60.9, QED 0.49
Compound (SMILES): Cc1c2c(nc3c(C(=O)NC4CCCC4)cnn13)CCCC2
InChIKey: JGOJIIHFGZLPDQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.39, ALogP 2.59, HBA 4, HBD 1, PSA 59.29, QED 0.93
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: JZOIHGXIINGYQR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.42, ALogP 4.52, HBA 6, HBD 1, PSA 73.07, QED 0.56
Compound (SMILES): Cc1cc(Br)c(Cl)cc1NC(=O)CN1C(=O)C2C3CC(c4ccccc4)C(C3)C2C1=O
InChIKey: GHMLOAUJNIAWRA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 501.81, ALogP 4.77, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: UUEDMNQBZVAFAO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.35, ALogP 3.18, HBA 6, HBD 0, PSA 69.9, QED 0.58
Compound (SMILES): Fc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: KHDXKUPLQGEWMA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.24, ALogP 3.54, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: WSLRXBMCHRHMFD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.77, ALogP 3.75, HBA 5, HBD 1, PSA 90.06, QED 0.56
Compound (SMILES): OC1=C2C(=Nc3nc(S)nc(O)c3C2c2ccc(Br)cc2)CCC1
InChIKey: OMJJALCVDFZRBR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 404.29, ALogP 4.45, HBA 6, HBD 3, PSA 78.6, QED 0.48
Compound (SMILES): N=S(=O)([O-])Cc1noc2ccccc12.[Na+]
InChIKey: QVADSMGRZHVGPL-UHFFFAOYSA-M
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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 212.23, ALogP 0.62, HBA 4, HBD 1, PSA 86.19, QED 0.79
Compound (SMILES): CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccc3c(c2)OCO3)C2=C(O)CC(c3ccco3)CC2=N1
InChIKey: LLCYATSUEIFLKO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 483.52, ALogP 5.55, HBA 7, HBD 2, PSA 106.18, QED 0.5
Compound (SMILES): Cc1sc2nc(-c3ccccn3)nc(O)c2c1-c1ccccc1
InChIKey: BBQMALWNAZQCGJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.39, ALogP 4.43, HBA 5, HBD 1, PSA 58.9, QED 0.59
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1
InChIKey: RPPNZPPBWYVRPQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 363.46, ALogP 2.49, HBA 5, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CCOc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: LVQANJPLDBHCHT-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 = 7936 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.42, ALogP 4.07, HBA 4, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): Br.COc1ccc(C2CC(c3cccs3)=NN2c2nc(C)c(C(C)=O)s2)cc1OC
InChIKey: ZKZKGYZBQCAJTM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.55, ALogP 5.09, HBA 8, HBD 0, PSA 64.02, QED 0.51
Compound (SMILES): Cc1cc(-c2nc3ccccc3[nH]2)ccc1N
InChIKey: KQNKTCAHTQUVBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: JTSGVZMORIENSD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.4, ALogP 3.52, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): CCCCS(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: BVINDCBGHCCQKK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.53, ALogP 3.81, HBA 7, HBD 0, PSA 94.31, QED 0.59
Compound (SMILES): CC(C)n1c(/C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: ZGGHKIMDNBDHJB-NIRVXWEWSA-M
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.47, ALogP 4.63, HBA 4, HBD 3, PSA 82.69, QED 0.5
Compound (SMILES): Cc1ccc(-c2csc3ncnc(-n4cnc5ccccc54)c23)cc1
InChIKey: KLSWQJCVHWEYCW-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 342.43, ALogP 5.01, HBA 5, HBD 0, PSA 43.6, QED 0.45
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIKey: FYSVKUUNXYGFLA-JSOMUSOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 695.05
Compound (SMILES): COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)c1ccccc1C(=O)O
InChIKey: DIPNBHWEKWQSCY-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 > 8290 nM (pChEMBL 5.080999851226807)
Descriptors: MW 437.52, ALogP 5.45, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): CCCOc1cc(C)nc(-c2ccccc2O)n1
InChIKey: QFUQJVVCVVBDIA-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 244.29, ALogP 2.95, HBA 4, HBD 1, PSA 55.24, QED 0.9
Compound (SMILES): C=CCOC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3
InChIKey: CNBWWKJVUNNQCX-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 314.34, ALogP 2.7, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1ccc(F)cc1
InChIKey: WFYFFWSHVJZZIO-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 348.34, ALogP 3.92, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): NC(=S)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])O)[C@H]3O)C(O)C2O)c1.[Na+]
InChIKey: RFGBSJGYGUYCBT-WHYFTQOFSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 759.48, ALogP -3, HBA 19, HBD 8, PSA 350.55, QED 0.05
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)CCCC3)n1
InChIKey: AUHVYHZLISVTFW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.4, ALogP 3.64, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CC(C)(C)NC(=O)CSC(=NC#N)Nc1ccccc1F
InChIKey: VFFBPTSOJOREGU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.38, ALogP 2.72, HBA 4, HBD 2, PSA 77.28, QED 0.51
Compound (SMILES): CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccccc21
InChIKey: BRZKNNGIMBALII-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 362.45, ALogP 5.21, HBA 4, HBD 1, PSA 54.6, QED 0.69