lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCl)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: GJSOCNYKVHSXCX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.77, ALogP 3.72, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: IUDCPBGRHYGRTN-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 353.49, ALogP 3.22, HBA 3, HBD 3, PSA 87.3, QED 0.78
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: UYEWDPJAFUDTGQ-UDWIEESQSA-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 448.86, ALogP 4.71, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CCCCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HJSDEXYLVAFJRN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.39, ALogP 1.81, HBA 5, HBD 3, PSA 113.37, QED 0.32
Compound (SMILES): COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(OC)c1O
InChIKey: SIGMGVJSEXFFQU-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 6670 nM (pChEMBL 5.176000118255615)
Descriptors: MW 371.44, ALogP 5.27, HBA 4, HBD 1, PSA 51.58, QED 0.5
Compound (SMILES): O=C(c1cccn2c(=O)c3cc(Br)ccc3nc12)N1CCC2(CC1)OCCO2
InChIKey: OOJANGFXTFGKRR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.29, ALogP 2.59, HBA 6, HBD 0, PSA 73.14, QED 0.54
Compound (SMILES): O=C(Nc1nccs1)c1cc2sccc2n1Cc1ccc(Cl)cc1
InChIKey: XUYSNWCEPMBDAK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.89, ALogP 5.11, HBA 5, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): CCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(c5ccc(OC)cc5)CC4)CC3)sc2n1
InChIKey: PQTPEZKGPIXWSP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.64, ALogP 2.68, HBA 9, HBD 0, PSA 83.28, QED 0.52
Compound (SMILES): Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)sc2n1
InChIKey: NDNNGUAGYSRLGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92448 nM (pChEMBL 4.033999919891357)
Descriptors: MW 531.66, ALogP 4.13, HBA 8, HBD 0, PSA 68.7, QED 0.39
Compound (SMILES): CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: VIGYLLMZQHLHLQ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  65280 nM (pChEMBL 4.184999942779541)
Descriptors: MW 291.35, ALogP 0.99, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): COc1nc(N)nc(NC23CC4CC(CC(C4)C2)C3)n1
InChIKey: IERIJSVFXWYDFL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.36, ALogP 1.84, HBA 6, HBD 2, PSA 85.95, QED 0.88
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1
InChIKey: CJTMOSYUBXKCGE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 4.56, HBA 6, HBD 0, PSA 60.92, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1
InChIKey: WNCALWIAHXATTF-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 455.56, ALogP 4.52, HBA 6, HBD 1, PSA 64.32, QED 0.45
Compound (SMILES): COC(CNC(=O)c1coc2nc3ccccc3nc12)OC
InChIKey: HYRWWDXLOIJVME-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.3, ALogP 1.72, HBA 6, HBD 1, PSA 86.48, QED 0.72
Compound (SMILES): Cc1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs1
InChIKey: WYUIDNMKJPOLKB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.43, ALogP 2.14, HBA 5, HBD 0, PSA 59.5, QED 0.87
Compound (SMILES): C=CCn1c(Sc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])nnc1C1CCCCC1
InChIKey: RCBFFUDLWKSACE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.62, ALogP 5.37, HBA 8, HBD 1, PSA 120.02, QED 0.24
Compound (SMILES): Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)o1
InChIKey: TYXRBQCLSBITKN-FNORWQNLSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.59, ALogP 4.73, HBA 8, HBD 3, PSA 133.62, QED 0.45
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(C)cc3)cc2)s1
InChIKey: CQTOEYMGRJEPEZ-SEYXRHQNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.02, HBA 7, HBD 2, PSA 101.05, QED 0.42
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc3C2)c(C)c1
InChIKey: OHFMLRVCECJTIJ-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 379.49, ALogP 2.96, HBA 6, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): COc1ccc(Nc2ccc(OC)cc2)cc1
InChIKey: VCOONNWIINSFBA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 229.28, ALogP 3.45, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): COc1ccc(C(=O)c2ccc(N3CCOCC3)cc2)c(OC)c1
InChIKey: UZYJSOYGOYCCSO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): C=C(C)COc1ccc2c(CC)cc(=O)oc2c1
InChIKey: RUQNHFVMIDCDFP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.29, ALogP 3.31, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): COc1ccc(-c2csc(-c3cccs3)n2)c(OC)c1
InChIKey: BEJHBHZERATOLM-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 303.41, ALogP 4.56, HBA 5, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): O=C(NCc1cc(Br)cc(Br)c1OC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: KVTSJJFCJFGUGK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 534.16, ALogP 5.27, HBA 5, HBD 1, PSA 98.54, QED 0.2
Compound (SMILES): CN1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIKey: BFTBHIVUVWYCHD-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 299.24, ALogP 2.37, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CC(OC(=O)CNC(=O)c1ccccc1F)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: TUZWQJMFVZGGIB-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 427.46, ALogP 3.25, HBA 6, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1
InChIKey: NIADLWNDYLCGNO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 2.74, HBA 4, HBD 2, PSA 74.33, QED 0.76
Compound (SMILES): O=C(CNCC1CCCCC1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: BTCMIQWBQSKINI-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 395.53, ALogP 1.82, HBA 5, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): Cc1nccn1CCCN1C(=O)/C(=C/c2ccc(C#N)cc2)NC1=S
InChIKey: LBBDQBVYJZTWML-WJDWOHSUSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.44, ALogP 2.21, HBA 5, HBD 1, PSA 73.95, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2Cl)c1
InChIKey: OWFAZMHCDLAVCB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.18, ALogP 4.42, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): Nc1cc(C(=O)O)c(Oc2ccc(Cl)cc2Cl)cc1C(=O)O
InChIKey: ZWPRBBDVCWESEY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.13, ALogP 3.76, HBA 4, HBD 3, PSA 109.85, QED 0.73
Compound (SMILES): CCOc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1O
InChIKey: YDYKSXGMFNQJPZ-ZRDIBKRKSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 4.22, HBA 4, HBD 2, PSA 62.58, QED 0.76
Compound (SMILES): COc1cc(CNCCc2ccccc2)cc(Cl)c1OCc1ccccc1.Cl
InChIKey: DMCMPPRHVFEELH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.9, ALogP 5.26, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])NNC(=O)Nc1cccc2ccccc12
InChIKey: OUPAOZBBESVOIZ-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 380.36, ALogP 2.98, HBA 5, HBD 3, PSA 122.6, QED 0.46
Compound (SMILES): c1ccc(N=C2N=C(Nc3ccccn3)c3ccccc32)nc1
InChIKey: BSMBZDDPUMOQPJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.34, ALogP 3.43, HBA 4, HBD 1, PSA 62.53, QED 0.79
Compound (SMILES): CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZYGDLTRTPNBGLN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.78, ALogP 1.38, HBA 6, HBD 1, PSA 89.02, QED 0.92
Compound (SMILES): Cc1nc(-c2coc3cc(O)c(C)cc3c2=O)cs1
InChIKey: HODNNZZYAMEMME-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.31, ALogP 3.24, HBA 5, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cccnc2)cc1
InChIKey: NIZCVIFQYZSZPS-RMKNXTFCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.41, ALogP 1.44, HBA 5, HBD 3, PSA 92.35, QED 0.44
Compound (SMILES): CCc1c(C(C)S(=O)(=O)c2ccccc2)nc(O)n1CC
InChIKey: PXPVNCWPZANXFM-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 308.4, ALogP 2.71, HBA 5, HBD 1, PSA 72.19, QED 0.92
Compound (SMILES): CCc1noc(C)c1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: NODKQAZYGGJHEL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.26, ALogP 3.81, HBA 4, HBD 0, PSA 49.58, QED 0.83
Compound (SMILES): c1ccc2c(c1)OCC(c1nnc3sc(-c4ccc5c(c4)OCO5)nn13)O2
InChIKey: XTHFPGUHKBEENX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.39, ALogP 3.09, HBA 9, HBD 0, PSA 80, QED 0.53
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(C)c2ccccc12
InChIKey: LDXSNVKQYCIAAK-PDGQHHTCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.38, ALogP 3.98, HBA 3, HBD 0, PSA 37.6, QED 0.66
Compound (SMILES): CCOC(=O)Nc1cccc(OCC(=O)Nc2ccc(OC)cc2OC)c1
InChIKey: BTXWVHGUNLTSFY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.39, ALogP 3.29, HBA 6, HBD 2, PSA 95.12, QED 0.74
Compound (SMILES): C=C(Cl)COc1ccc2c(CCCC)cc(=O)oc2c1
InChIKey: XEESMOOWTUZMJP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.76, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.75
Compound (SMILES): Br.O=S1(=O)C=CC(Sc2nc3ccccc3[nH]2)C1
InChIKey: RBHNFNFLLVVCBF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.35, ALogP 1.97, HBA 4, HBD 1, PSA 62.82, QED 0.9
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(OCC2CCCO2)cc1
InChIKey: RZBQRSHRPSYTCY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.43, ALogP 4.11, HBA 5, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): Cc1cc(N2CCC(C(=O)Nc3ccc(F)cc3)CC2)nc(-c2ccccc2)n1
InChIKey: RRHZGWVBTWANSP-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 390.46, ALogP 4.45, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): Clc1cccc(-c2cc3nc4c(c(N5CCNCC5)n3n2)CCCC4)c1
InChIKey: RCTJYPYSEALQJW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.88, ALogP 3.34, HBA 5, HBD 1, PSA 45.46, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3ccccc3)CC2)cc1
InChIKey: TWVXNXCPVXTORO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.46, ALogP 3.14, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COC(=O)c1cc(/C=C/c2ccccc2)[nH]n1
InChIKey: MDQMOHNCBLLDIZ-BQYQJAHWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 228.25, ALogP 2.37, HBA 3, HBD 1, PSA 54.98, QED 0.82
Compound (SMILES): Nc1cc(C(=O)OCC(=O)NCc2ccco2)ccc1Cl
InChIKey: REWMSOZNKAJQPF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.72, ALogP 1.99, HBA 5, HBD 2, PSA 94.56, QED 0.65
Compound (SMILES): O=C(Cn1cnc2ccccc21)NC(c1ccccc1)c1ccccc1
InChIKey: OZHSHJIUIMWVGI-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.41, ALogP 3.94, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCOCC1
InChIKey: JGHIZXQPJIBIMS-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 420.47, ALogP 2.02, HBA 8, HBD 2, PSA 111.44, QED 0.49
Compound (SMILES): CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1
InChIKey: RGVLXCJEACYJJP-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 396.47, ALogP 3.72, HBA 8, HBD 0, PSA 70.76, QED 0.63
Compound (SMILES): CC(=O)N1N=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1
InChIKey: MFUHDDMCSUSJSX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 315.35, ALogP 3.35, HBA 5, HBD 0, PSA 75.81, QED 0.64
Compound (SMILES): Cc1ccnc(Nc2nc(-c3ccc(O)cc3)cs2)c1
InChIKey: ICXWPIREUGUFIF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)NC(=O)NCc3ccco3)nc2c1
InChIKey: LMPFHLASOSAIEN-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.42, ALogP 2.67, HBA 6, HBD 3, PSA 109.25, QED 0.55
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)NCc3ccncc3)o2)cc1
InChIKey: QEAZZHRTFVWARC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.39, ALogP 3.58, HBA 5, HBD 1, PSA 73.59, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCC(=O)c1cccs1
InChIKey: PWSJZJDELBVCRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.56, ALogP 2.22, HBA 8, HBD 1, PSA 119.08, QED 0.43
Compound (SMILES): N#C/C(=C\c1cc2ccccc2nc1N1CCOCC1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: HIRFFMVKZIENTL-RELWKKBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.55, ALogP 3.45, HBA 7, HBD 1, PSA 90.72, QED 0.45
Compound (SMILES): O=C(N=Nc1c(O)n(Cc2ccccc2)c2ccccc12)c1ccc(O)cc1
InChIKey: UKDSFHJOPFEAOG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.4, ALogP 5.02, HBA 5, HBD 2, PSA 87.18, QED 0.49
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S1
InChIKey: BIJGFMMTEHNIPL-KPKJPENVSA-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 343.32, ALogP 3.11, HBA 7, HBD 1, PSA 111.43, QED 0.52
Compound (SMILES): CCC(=O)NNC(=S)NC(=O)c1ccc(C)cc1
InChIKey: GKYNLZVSQJCXEC-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 265.34, ALogP 1.04, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): CC1CCCC(C)N1c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1
InChIKey: FIJFZOIAZIOVPE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.47, ALogP 2.85, HBA 8, HBD 1, PSA 93.26, QED 0.74
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2O)n1
InChIKey: FYRXDCPWUYWHTF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.27, ALogP 2.14, HBA 5, HBD 1, PSA 63.83, QED 0.71
Compound (SMILES): O=C(/C=C/Sc1nc[nH]n1)c1ccc(Cl)cc1
InChIKey: YHEOXPXTWLCZEJ-AATRIKPKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 265.73, ALogP 2.95, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): COc1ccc2nc(N=Nc3c(O)ccc4ccccc34)sc2c1
InChIKey: MPIBXZYNRVPXKA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.39, ALogP 5.58, HBA 6, HBD 1, PSA 67.07, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=C2/NC(=O)NC2=O)cc1
InChIKey: KLVRHZIOWMWJOC-JXMROGBWSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  51180 nM (pChEMBL 4.290999889373779)
Descriptors: MW 231.25, ALogP 0.93, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1
InChIKey: AWWJDMCIECLYAS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.3, ALogP 3.67, HBA 4, HBD 2, PSA 92.05, QED 0.57
Compound (SMILES): N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: VOPPBYOHCAKAGC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 403.44, ALogP 2.77, HBA 7, HBD 2, PSA 105.39, QED 0.51
Compound (SMILES): CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)C[C@@H](O)[C@@H](O)[C@@]2(C)C13
InChIKey: AEGWYWSJGKOLGB-LNVBUOCNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.39, ALogP 0.74, HBA 7, HBD 3, PSA 117.2, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2ncsc2c1
InChIKey: YBPAKABJZJWHFE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 411.47, ALogP 3.14, HBA 7, HBD 2, PSA 113.94, QED 0.52
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c1
InChIKey: KIPGIIOBSFDHGV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.47, ALogP 2.02, HBA 8, HBD 1, PSA 123.86, QED 0.61
Compound (SMILES): CCc1nc(Nc2ccccc2)c2oc3ccccc3c2n1.Cl
InChIKey: HYVWFOMELZORHS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.34, ALogP 4.68, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIKey: WMUKMXITZKEQLT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.32, ALogP 3.73, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2
InChIKey: MPTXBKFNKIIQKB-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 291.4, ALogP 4.01, HBA 3, HBD 1, PSA 48.71, QED 0.93
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIKey: BNJFEGJQNJFUCF-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 338.32, ALogP 4.12, HBA 5, HBD 1, PSA 94.61, QED 0.56
Compound (SMILES): COC(=O)c1sccc1N=C(S)N1CCCCC1
InChIKey: LMUMOKROEFDGSQ-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 284.41, ALogP 2.94, HBA 4, HBD 1, PSA 41.9, QED 0.39
Compound (SMILES): CCOC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1
InChIKey: HSVKCHIAGOIUCK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 258.32, ALogP 2.99, HBA 2, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
InChIKey: HXBVKDZBMVKXNF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.53, ALogP 3.91, HBA 9, HBD 1, PSA 102.33, QED 0.43
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccco3)C2)c1
InChIKey: CCJFHVVGFVIRBL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.55, ALogP 3.58, HBA 6, HBD 1, PSA 109.05, QED 0.58
Compound (SMILES): N#CC(c1ccccc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: SKRWCLXPEBYLAL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.28, ALogP 5.32, HBA 3, HBD 0, PSA 49.57, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIKey: HHAXOJSXKKSRLX-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 338.41, ALogP 4, HBA 3, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): COCCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(Cl)cc1
InChIKey: BDDGNXOWLBAUAB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.8, ALogP 2.42, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): Cc1ccc(CNc2cc(-c3nn4c(C)nnc4s3)ccc2C)s1
InChIKey: OABARYJAOYDNOJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.49, ALogP 4.45, HBA 7, HBD 1, PSA 55.11, QED 0.59
Compound (SMILES): CCc1cccc(CC)c1N=C(S)NCCc1c(C)[nH]c2ccc(C)cc12
InChIKey: OOZYYBPNDGVSDA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.57, ALogP 5.66, HBA 1, HBD 3, PSA 40.18, QED 0.29
Compound (SMILES): C=CCSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1
InChIKey: JVQIOKSDENFBDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.38, ALogP 2.95, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccs1
InChIKey: BBVFQWJPAHDIRS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.45, ALogP 3.78, HBA 7, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2cccc(OC)c2)C(C)C1
InChIKey: GVDZQYROZXZXTO-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 466.54, ALogP 3.12, HBA 7, HBD 2, PSA 96.13, QED 0.52
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3ccccc3OC)no2)c1
InChIKey: XEQABDMFHRFHNU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.33, ALogP 3.43, HBA 6, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN(c1ccccn1)S(=O)(=O)c1ccccc1
InChIKey: ANWCKTJDBIAFMW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 395.48, ALogP 3.53, HBA 4, HBD 1, PSA 79.37, QED 0.69