lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)OCCOc2ccc(F)cc2)c1
InChIKey: JAEFOXANNAAWMF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.39, ALogP 4.25, HBA 6, HBD 0, PSA 70.79, QED 0.43
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)Nc4ccc(CN5CCCC5)cc4)c(C)nc32)cc1
InChIKey: YVAMXCNRBXZMOF-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 481.64, ALogP 5.82, HBA 5, HBD 1, PSA 63.05, QED 0.36
Compound (SMILES): CCOC(=O)COc1ccccc1/C=C\[N+](=O)[O-]
InChIKey: AKHFFHDDAUYJKO-FPLPWBNLSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.24, ALogP 1.88, HBA 5, HBD 0, PSA 78.67, QED 0.44
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIKey: RQBPNIZBHLOYBQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 503.4, ALogP 4.08, HBA 6, HBD 0, PSA 79.16, QED 0.44
Compound (SMILES): O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: PTDJLAUWKZPTHV-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 404.38, ALogP 3.62, HBA 6, HBD 1, PSA 115.61, QED 0.28
Compound (SMILES): CCCCC(=O)NN/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O
InChIKey: APQGZXSXLUUMEN-DHZHZOJOSA-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 334.33, ALogP 0.55, HBA 6, HBD 3, PSA 120.75, QED 0.38
Compound (SMILES): N#C/C(=C\c1cccs1)C(=O)c1ccccc1Cl
InChIKey: ZTBBBQXDOCJHPD-CSKARUKUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.74, ALogP 4.19, HBA 3, HBD 0, PSA 40.86, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(Oc2nc(C)cc(C)n2)cc1
InChIKey: PHWPOEISPCGTJW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.29, ALogP 2.84, HBA 4, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1C
InChIKey: PEBWFCOQHWOFFA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.38, ALogP 4.71, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N(C)Cc3ccccn3)no2)cc(C)c1Cl
InChIKey: OTDZNPWVUVWOPT-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 385.85, ALogP 4.19, HBA 5, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): N#CC1(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)CCCCC1
InChIKey: XBCGCOHDFODAHJ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.19, ALogP 1.89, HBA 5, HBD 1, PSA 87.78, QED 0.92
Compound (SMILES): COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)C(C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)c1
InChIKey: ADWRBJOJHVJCPG-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  8670 nM (pChEMBL 5.061999797821045)
Descriptors: MW 551.65, ALogP 4.83, HBA 7, HBD 2, PSA 118.03, QED 0.29
Compound (SMILES): Cc1ccccc1N=C1N=C(S)N(c2ccccc2)C12CCCCC2
InChIKey: BQJFIJOJSBIPJK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.5, ALogP 5.53, HBA 2, HBD 1, PSA 27.96, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1
InChIKey: ZUKMPOATJMQCPN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.56, ALogP 4.43, HBA 8, HBD 2, PSA 118.35, QED 0.38
Compound (SMILES): COc1ccccc1OCC(=O)NN=C(Cc1ccccc1)Cc1ccccc1
InChIKey: WJMISOPZUPJQQR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.47, ALogP 4.03, HBA 4, HBD 1, PSA 59.92, QED 0.44
Compound (SMILES): N#C/C(=C(\O)Nc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: VZMPUXOZPMMPNI-FOWTUZBSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.3, ALogP 3.43, HBA 4, HBD 3, PSA 84.73, QED 0.51
Compound (SMILES): C=CCNc1nnc(-c2ccncc2)s1
InChIKey: TYVBCLMVEAQMPD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.28, ALogP 2.2, HBA 5, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)c2c1
InChIKey: XFCFHPTXRQRSOI-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 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.84, ALogP 3.89, HBA 4, HBD 0, PSA 66.9, QED 0.67
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)NC1CCCCC1
InChIKey: REBRIOSAXOKTNJ-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 432.55, ALogP 4.2, HBA 5, HBD 1, PSA 74.13, QED 0.79
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4C)ncn3)c2c1
InChIKey: KNFWSOQBHLPKEI-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.45, ALogP 4.6, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): CCCCOc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: WPWUMAZTBQXSIV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 294.35, ALogP 3.56, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): COC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1
InChIKey: ABDCNXRDSSCYKW-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.4, ALogP 1.43, HBA 6, HBD 1, PSA 84.4, QED 0.84
Compound (SMILES): C=CCO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: PZBPKYOVPCNPJY-AWEZNQCLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.19, ALogP 4.13, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): COc1ccc(CCC(=O)N2CCc3ccccc32)cc1
InChIKey: YNLDGIXBZMPJDY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.36, ALogP 3.22, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3ccccc32)cc1
InChIKey: INHKRAUHZHFOQE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.49, ALogP 3.58, HBA 4, HBD 1, PSA 65.01, QED 0.7
Compound (SMILES): COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: FQFJIJMMCVBRBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.47, ALogP 5.02, HBA 3, HBD 2, PSA 66.59, QED 0.43
Compound (SMILES): CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2ccccc2)nc2ccccc12
InChIKey: BYAGORXTGDBMOP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 424.53, ALogP 2.43, HBA 6, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccco1
InChIKey: IEMAQEYJNKWRGC-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 411.46, ALogP 1.13, HBA 7, HBD 3, PSA 121.11, QED 0.51
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CCCCC2)cn1)c1ccco1
InChIKey: RNXYQZUWDQMJLD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 313.36, ALogP 3.45, HBA 4, HBD 2, PSA 84.23, QED 0.91
Compound (SMILES): CCN1CCCC1Cn1cnc2c3cc(Cl)ccc3nc-2c1O
InChIKey: ZUVUPPPKADRUNF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.82, ALogP 3.38, HBA 5, HBD 1, PSA 54.18, QED 0.8
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCC3)C2=O)c1
InChIKey: FSZVGHITOGEMAS-SSZFMOIBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  66781 nM (pChEMBL 4.175000190734863)
Descriptors: MW 390.53, ALogP 3.3, HBA 5, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): O=C(O)COc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1
InChIKey: FIXLWAQZIGIRGY-MHWRWJLKSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): Cc1ccc2cc(CN(CC3CCCO3)C(S)=NCc3ccco3)c(O)nc2c1C
InChIKey: TYNMFTZNIMQJED-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.55, ALogP 4.62, HBA 5, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)n2c(CN3CCOCC3)nc3ccccc32)cc1
InChIKey: QXWSUTVMZSLXRC-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 413.54, ALogP 3.4, HBA 6, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): O=C1/C(=C/c2cccs2)N=C(c2cccs2)N1Nc1ccccc1
InChIKey: VTBVJCRDJRPHLQ-QINSGFPZSA-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 351.46, ALogP 4.47, HBA 5, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): CCCCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O
InChIKey: RVVONXJAJXTIKM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.31, ALogP 2.05, HBA 8, HBD 0, PSA 88.12, QED 0.31
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1-c1ccon1
InChIKey: AMUMCOAHTVMOAC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 238.67, ALogP 2.5, HBA 4, HBD 0, PSA 48.03, QED 0.61
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)CSc2cc(Cl)ccc2Cl)c(=O)n(C)c1=O
InChIKey: NGFWBXIASZRBTO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.33, ALogP 3.07, HBA 7, HBD 1, PSA 87.09, QED 0.58
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: INFLVPGJBQKTPD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.45, ALogP 4.38, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): COc1cccc(CC2(CO)CCCN(Cc3[nH]c4ccc(C)cc4c3C)C2)c1
InChIKey: FLBXKEKDPVBZPV-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 392.54, ALogP 4.61, HBA 3, HBD 2, PSA 48.49, QED 0.64
Compound (SMILES): O=C(O)c1ccc(Sc2nnc(-c3cccc(Br)c3)o2)c([N+](=O)[O-])c1
InChIKey: HLBQXKWSQHMOGB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.22, ALogP 4.26, HBA 7, HBD 1, PSA 119.36, QED 0.48
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(C#N)c1C
InChIKey: OHARTMJXVWTQQO-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 495.58, ALogP 4.11, HBA 7, HBD 1, PSA 116.57, QED 0.51
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C)c(C)c1
InChIKey: QVMDLRZXRCRGJH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.35, ALogP 3.08, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CCOc1ccc2nc(C)cc(C(=O)O)c2c1
InChIKey: AKVKKKRSRDQMPD-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 231.25, ALogP 2.64, HBA 3, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): CC(Nc1ccc(Br)cn1)c1cc(Cl)ccc1O
InChIKey: DMNOHUCRAOCAAX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.61, ALogP 4.38, HBA 3, HBD 2, PSA 45.15, QED 0.88
Compound (SMILES): COC(=O)c1cccc(C#CC(NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)c1
InChIKey: KCKPDQZCERZALD-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.49, ALogP 5.08, HBA 3, HBD 1, PSA 55.4, QED 0.25
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: OZYQTYYVJNUVMW-MHWRWJLKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of MCL1: fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of BCL2-related protein, long isoform (BCLXL). (Class of assay: confirmatory) [Related pubchem assays: 2129 (Screening assay (BCLXL inhibitors).), 2057 (Screening assay (MCL-1 inhibitors).), 2144 (Summary AID.), 2166 (Screening assay (BCLXL inhibitors).)]
Measurement: IC50 = 17627 nM (pChEMBL 4.75)
Descriptors: MW 407.34, ALogP 3.11, HBA 7, HBD 1, PSA 135.9, QED 0.3
Compound (SMILES): Oc1[nH]c2ccccc2c1N=NC(S)=NCCc1ccccc1
InChIKey: HWFFXURJZWWYGJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.41, ALogP 4.49, HBA 3, HBD 3, PSA 73.1, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3[nH]c(-c4cccc(OC)c4)cc(=O)c3c2)cc1
InChIKey: SILQXLVFYIWMQI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.43, ALogP 4.46, HBA 4, HBD 2, PSA 80.42, QED 0.52
Compound (SMILES): CNC(=Nc1cc(Cl)ccc1Cl)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIKey: AFXPYHKXSBBVDU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.35, ALogP 4.05, HBA 6, HBD 1, PSA 88.07, QED 0.32
Compound (SMILES): Fc1ccc(N2N=C(c3cccs3)CC2c2ccco2)c(F)c1
InChIKey: VGXQEISAEAIRBX-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.36, ALogP 4.98, HBA 4, HBD 0, PSA 28.74, QED 0.68
Compound (SMILES): CC(C)CC1=C/C(=C/c2ccc(-c3ccccc3)o2)C(=O)O1
InChIKey: TUOCIJUKVDYMLV-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.35, ALogP 4.82, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3ccccc3N)n2C)cc1C
InChIKey: KRSPVOYQYAXOBD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.46, ALogP 3.66, HBA 6, HBD 1, PSA 73.8, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCO
InChIKey: QYFGBIBBYGFKBS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.35, ALogP 2.97, HBA 5, HBD 2, PSA 71.45, QED 0.56
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)N3CCC(C)CC3)ccc12
InChIKey: CULFENCXJCOROP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 314.39, ALogP 2.27, HBA 4, HBD 0, PSA 51.54, QED 0.87
Compound (SMILES): COc1cc(NC(=O)c2c(F)cccc2F)nc(OC)n1
InChIKey: BVZJJQLUSQOTJI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.25, ALogP 2.02, HBA 5, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): Cc1nc2c3cnn(-c4ccccc4)c3ncn2n1
InChIKey: MRFOPFAYEISVMV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 250.26, ALogP 1.77, HBA 6, HBD 0, PSA 60.9, QED 0.52
Compound (SMILES): COCC(=O)NC1CCN(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1
InChIKey: XKEHIJDFRYPCOI-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35866 nM (pChEMBL 4.445000171661377)
Descriptors: MW 380.4, ALogP 0.77, HBA 7, HBD 2, PSA 123.04, QED 0.5
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ncccn2)n1
InChIKey: FHVNBKUGDCJKHS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.38, ALogP 2.69, HBA 8, HBD 2, PSA 89.61, QED 0.77
Compound (SMILES): COc1ccc(CNc2nc3ccc(C)cc3s2)c(OC)c1OC
InChIKey: NKOQVIPWGRFBHI-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 344.44, ALogP 4.24, HBA 6, HBD 1, PSA 52.61, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1)N1CCCC1
InChIKey: UBTWVNUSFSQTKB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 494.6, ALogP 1.15, HBA 8, HBD 0, PSA 109.35, QED 0.61
Compound (SMILES): COC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIKey: XWECJLSKKFKBAX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.33, ALogP 2.53, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(Cc4cccc(C)n4)C3)ccc2c1
InChIKey: XXLDPDOCCFMHIA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.48, ALogP 4.65, HBA 4, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): COc1cccc(C2=NN=C(NCc3ccccc3)SC2)c1
InChIKey: REBDERWHPLOIJQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.41, ALogP 3.29, HBA 5, HBD 1, PSA 45.98, QED 0.94
Compound (SMILES): CCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1
InChIKey: DJNIXEJOZSKFOD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.37, ALogP 4.58, HBA 3, HBD 0, PSA 45.91, QED 0.7
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCCC(OC)C3)no2)c2ccccc12
InChIKey: DFGZDXVUEQRSGU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 14950 nM (pChEMBL 4.829999923706055)
Descriptors: MW 396.44, ALogP 3.67, HBA 6, HBD 0, PSA 74.03, QED 0.63
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCc1ccc(F)cc1
InChIKey: ZKYJCBBWULANSU-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 429.46, ALogP 4.07, HBA 6, HBD 2, PSA 98.97, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(c4ccccc4)C3)CC2)cc1
InChIKey: UZXXYCZKUBLBMO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.49, ALogP 4.22, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CCCn1c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)nc2ccccc21
InChIKey: URSKZILGGPFGHW-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 412.52, ALogP 3.48, HBA 5, HBD 1, PSA 84.3, QED 0.67
Compound (SMILES): CCOc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccc(F)cc1.Cl
InChIKey: LLCXYTTZQHHBCI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.33, ALogP 5.25, HBA 4, HBD 1, PSA 43.38, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2C1=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: IENXPWLDDAEWSQ-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  11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 384.44, ALogP 3.02, HBA 6, HBD 2, PSA 100.52, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Oc2csc(=S)n2C(=O)c2ccc(C)cc2)cc1
InChIKey: LROIGNPBNCBPFI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.47, ALogP 4.8, HBA 6, HBD 0, PSA 48.3, QED 0.49
Compound (SMILES): CC1CN(Cc2csc(-c3ccc(Cl)cc3)n2)CC(C)O1.O=C(O)C(=O)O
InChIKey: ZOYAZKXBIBNQNV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.86, ALogP 4.07, HBA 4, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(OC)ccc1N=Nc1ccc(O)c2ncccc12
InChIKey: FEFDGXWAFNRHTN-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 12982 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.49, ALogP 4.39, HBA 7, HBD 1, PSA 104.45, QED 0.58
Compound (SMILES): C=CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIKey: ISSJKOPBGXJRBJ-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 299.33, ALogP 3.17, HBA 4, HBD 1, PSA 72.3, QED 0.69
Compound (SMILES): COC(=O)c1ccc2c(c1)c(C#Cc1ccccc1)c(-c1ccccc1)n2C
InChIKey: WNNMLKMYQFNOOV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.43, ALogP 5.03, HBA 3, HBD 0, PSA 31.23, QED 0.37
Compound (SMILES): O=C(CSc1nncn1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: BVPBSLLUTBPYLZ-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 395.49, ALogP 2.83, HBA 7, HBD 1, PSA 72.28, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2csc(Cc3ccc(Cl)cc3)n2)cc1
InChIKey: XIRZEXVHAACPNY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.85, ALogP 4.65, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N
InChIKey: SPUNALSPLHTZJQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.37, ALogP 2.18, HBA 7, HBD 2, PSA 104.29, QED 0.75
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)cc1C
InChIKey: LTXGLMMZEMJTRZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.41, ALogP 3.07, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): O=C(c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)N1CCCCC1
InChIKey: QKMBRQWODJQGQH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.39, ALogP 2.31, HBA 4, HBD 1, PSA 75.17, QED 0.77
Compound (SMILES): Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.Cl
InChIKey: BMDMVJXIQABGCU-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 434.57, ALogP 3.45, HBA 8, HBD 1, PSA 68.61, QED 0.68
Compound (SMILES): Cc1cc(C)n2cc(CSC3=NCCS3)nc2n1
InChIKey: WQZPZENOIWKZLN-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 278.41, ALogP 2.68, HBA 6, HBD 0, PSA 42.55, QED 0.85
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(C)CC2)c1
InChIKey: MJOUQLXHYGATDU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.43, ALogP 1.2, HBA 6, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1ocnc1C
InChIKey: KZUJSBVMBIMEGG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.68, ALogP 2.9, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)CC2CCCO2)c(O)c1
InChIKey: ZBEOXDOMNQUUKS-VAWYXSNFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 444.53, ALogP 2.6, HBA 6, HBD 2, PSA 105.17, QED 0.45
Compound (SMILES): CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccco1
InChIKey: MUYBWNBRPJJRMK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.37, ALogP 2.45, HBA 5, HBD 0, PSA 62.88, QED 0.87
Compound (SMILES): Cc1ccc(Cn2nnc3c(=O)n(Cc4ccccc4C)cnc32)cc1
InChIKey: ZPKYMVZOZSLGSC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.41, ALogP 2.7, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): CC(OC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: ZBUXYBQEZWNQLG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 550.51, ALogP 4.46, HBA 7, HBD 2, PSA 120.03, QED 0.42
Compound (SMILES): Cc1cc2c(c(=O)n1CC1CCCO1)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2
InChIKey: PIWJHLLCZACTNG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.43, ALogP 2.28, HBA 8, HBD 1, PSA 108.73, QED 0.83