lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(Br)s2)c1.Cl
InChIKey: HAOJHRWOPGVOJR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.18, ALogP 3.47, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCN1C(=O)CC(N2CCN(c3ccc(C(=O)c4ccncc4)cc3)CC2)C1=O
InChIKey: OAXPUSZXUSRALK-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 392.46, ALogP 1.58, HBA 6, HBD 0, PSA 73.82, QED 0.57
Compound (SMILES): CC1CN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCOCC2)CC(C)N1
InChIKey: SXEODHPFMLTBQZ-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 348.4, ALogP 1.25, HBA 6, HBD 1, PSA 87.95, QED 0.65
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: DFOVLSMXPWPCFH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.24, ALogP 4.44, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO
InChIKey: GEWWULUJMJFQQA-DBXWQHBBSA-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 454.36, ALogP 3.06, HBA 5, HBD 1, PSA 68.23, QED 0.69
Compound (SMILES): Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIKey: AZZLFSIOIDVGJD-XITLKHQFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.89, ALogP 1.98, HBA 5, HBD 3, PSA 121.6, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)C(OC(=O)c2nsc(Cl)c2Cl)C(C)C)cc1
InChIKey: SSVKGGRDLRLAQK-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 417.31, ALogP 3.96, HBA 6, HBD 1, PSA 77.52, QED 0.69
Compound (SMILES): CN(CP(=O)(O)CN(C)S(C)(=O)=O)S(C)(=O)=O
InChIKey: DCIRVAHWZHBIRX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.32, ALogP -1.05, HBA 5, HBD 1, PSA 112.06, QED 0.63
Compound (SMILES): c1ccc(CN2CCc3nc4ccccc4cc3C2)cc1
InChIKey: BIGIFNAKNRWTPE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.37, ALogP 3.79, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2[N+](=O)[O-])csc1-c1ccccc1
InChIKey: QAGBAWCZEZFFDW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 4.88, HBA 4, HBD 1, PSA 72.24, QED 0.54
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cccn1-c1ccc(O)cc1
InChIKey: BTMQBZOFYRKLBV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.34, ALogP 1.1, HBA 5, HBD 3, PSA 83.36, QED 0.44
Compound (SMILES): CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(OC)c1
InChIKey: ZKYKUEYGMKYCFM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.52, ALogP 1.14, HBA 7, HBD 1, PSA 88.93, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c1CCN(Cc1ccccc1)C2.Cl
InChIKey: PIQDBVHMPFTJKW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.46, ALogP 3.44, HBA 5, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)nc2c1
InChIKey: HBBGWGLRTRGWHW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.23, ALogP 5.41, HBA 4, HBD 1, PSA 68.27, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1OC
InChIKey: DECYMJQROJXZMG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 4.6, HBA 6, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(C(=O)O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: LMDHNGLLHXJIKJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.45, ALogP 3.1, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): Cc1c(C(=O)OC2CCCC2)[nH]c2c1C(=O)CC(c1ccc(Cl)cc1)C2
InChIKey: DKVPIEAHFMJWSO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 371.86, ALogP 4.99, HBA 3, HBD 1, PSA 59.16, QED 0.77
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3F)cc21
InChIKey: LFSMWZHIDDJXDS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 396.47, ALogP 3.83, HBA 5, HBD 1, PSA 59.27, QED 0.71
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(C#N)c2c1
InChIKey: SYBQUGRVQBMZDM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.7, ALogP 3.92, HBA 3, HBD 0, PSA 45.91, QED 0.63
Compound (SMILES): Cc1nonc1NC(=O)CSc1ccc(-c2ccccc2)nn1
InChIKey: TUMZNYHFNUPHNE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.37, ALogP 2.57, HBA 7, HBD 1, PSA 93.8, QED 0.72
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl
InChIKey: DRMYZENYZVHLPK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.84, ALogP 3.73, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1cc(C)c(NC(=O)COc2ccccc2C(=O)Nc2ccc3c(c2)oc2ccccc23)c(C)c1
InChIKey: FQXWMYILVDZEQV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 478.55, ALogP 6.78, HBA 4, HBD 2, PSA 80.57, QED 0.28
Compound (SMILES): N#Cc1nc(N2CCCCC2)nc(N2CCOCC2)n1
InChIKey: BEGBRSYHRSOITI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 274.33, ALogP 0.57, HBA 7, HBD 0, PSA 78.17, QED 0.78
Compound (SMILES): COc1cc(OC)cc(-c2c[nH]nc2N)c1
InChIKey: VWVFWTIOFGDRSR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.24, ALogP 1.68, HBA 4, HBD 2, PSA 73.16, QED 0.82
Compound (SMILES): COc1ccc2c(Cc3c4ccccc4cc4ccccc34)cncc2c1O
InChIKey: JHFFMOBBXABAMC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.43, ALogP 5.85, HBA 3, HBD 1, PSA 42.35, QED 0.41
Compound (SMILES): COCCCNC(=O)c1c(-c2ccccc2)noc1C
InChIKey: HHVNGONSGAOXTR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.32, ALogP 2.42, HBA 4, HBD 1, PSA 64.36, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)C1COc2ccccc2O1
InChIKey: WCJSXJCVEYXFPK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 492.51, ALogP 1.04, HBA 9, HBD 1, PSA 129.7, QED 0.56
Compound (SMILES): CCCc1ccc(-c2c(C)sc(NC(=O)c3ccnn3C)c2C#N)cc1
InChIKey: FOKQWXXINLDEJT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.47, ALogP 4.53, HBA 5, HBD 1, PSA 70.71, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIKey: CNXJOQNZQWVIHI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 362.35, ALogP 3.49, HBA 5, HBD 2, PSA 114.23, QED 0.53
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)OCn1nnc2ccccc2c1=O
InChIKey: JBQHNKRWFAMYDQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.42, ALogP 3.51, HBA 6, HBD 0, PSA 74.08, QED 0.47
Compound (SMILES): COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(OC)c(OC)c4)ccc3n2C)c1
InChIKey: CTNCTAMNDWJZST-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 509.63, ALogP 7.01, HBA 6, HBD 0, PSA 41.85, QED 0.23
Compound (SMILES): Cc1ccc(N/C=C2/C(=O)N(c3cc(Cl)ccc3N3CCOCC3)C(=O)c3ccccc32)cc1C
InChIKey: KOVVWIQCCSXOIH-JJIBRWJFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.99, ALogP 5.43, HBA 5, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccncc3)cc2)cc1
InChIKey: OUKBINDBCUPLKM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.48, ALogP 3.21, HBA 5, HBD 2, PSA 97.39, QED 0.59
Compound (SMILES): COc1cccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: ZQVVZISHRWSBEP-MDZDMXLPSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 313.35, ALogP 3.52, HBA 5, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(C)(=O)=O
InChIKey: SKEMOGWFGQGWPX-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 433.53, ALogP 2.63, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)NCc3cccc(OC)c3)CC2)c(C)n(C)c1C
InChIKey: GBQRGIDXVLCNIW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.61, ALogP 2.54, HBA 7, HBD 1, PSA 106.94, QED 0.57
Compound (SMILES): CN1CCCCC1c1ccc(-c2cccnc2)nc1
InChIKey: TZRDBHMKTWECOV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.35, ALogP 3.3, HBA 3, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC(C)c3ccccc3)=C2)cc1OC
InChIKey: KUYKZTPQFVPHJF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.5, ALogP 2.44, HBA 5, HBD 1, PSA 97.3, QED 0.76
Compound (SMILES): CCN(C(=O)Oc1ccccc1)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIKey: YDSQXYUHHFTNQE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.35, ALogP 3.63, HBA 5, HBD 1, PSA 76.07, QED 0.78
Compound (SMILES): COc1ccc(Cn2c(=O)c3nc[nH]c3n(-c3ccccc3C)c2=O)cc1
InChIKey: VPTHBWVYLMWYPP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.39, ALogP 2.24, HBA 6, HBD 1, PSA 81.91, QED 0.6
Compound (SMILES): CC1(C)Cc2c(sc3nc(-c4ccccc4)oc(=O)c23)CO1
InChIKey: QTXAPIBAMSVSCD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.38, ALogP 3.77, HBA 5, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): O=C1NCC(COCc2ccccc2)O1
InChIKey: SRLIILIYNJEOSN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 207.23, ALogP 1.31, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): COc1cc2c(=O)n(Cc3ccco3)c(=O)n(CC(=O)c3ccc(Br)cc3)c2cc1OC
InChIKey: URALDBVFJRJZEU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.32, ALogP 3.47, HBA 8, HBD 0, PSA 92.67, QED 0.36
Compound (SMILES): COc1ccc(CNCc2ccccc2C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: JIYYNRAVCPWCGE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.3, ALogP 4, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(CC(=O)O)c1ccccc1
InChIKey: BZLBGCAZTOZVOR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.38, ALogP 2.28, HBA 4, HBD 1, PSA 83.91, QED 0.88
Compound (SMILES): COc1ccc(-n2cc(C(=O)NC(C)c3ccccc3)c3ccccc3c2=O)cc1
InChIKey: QMOCAKHNVLZBLT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.46, ALogP 4.49, HBA 4, HBD 1, PSA 60.33, QED 0.54
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIKey: GOGUNBUEDXIKLB-RGEXLXHISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3108.23 nM (pChEMBL 5.510000228881836)
Descriptors: MW 544.64, ALogP 4.02, HBA 9, HBD 2, PSA 134.77, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: JRYDLWGPVFELNT-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Powder Set1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 404.31, ALogP 3.32, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccccc1Oc1ccccc1Cl
InChIKey: IPXFIAVYHUNYTK-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 249.65, ALogP 4.04, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CSc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCCC3)c2)c1
InChIKey: GLYHPBSANKNCCL-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 380.5, ALogP 2.03, HBA 6, HBD 1, PSA 84.3, QED 0.78
Compound (SMILES): CCOC(=O)Cc1csc(NS(C)(=O)=O)n1
InChIKey: LRVKRWBZGGSQIP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 0.62, HBA 6, HBD 1, PSA 85.36, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3C(C)=CC2(C)C)cc1
InChIKey: DCOYHHRXMPVNCL-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49744 nM (pChEMBL 4.302999973297119)
Descriptors: MW 370.47, ALogP 4.04, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIKey: XLZCJEJIXUURDA-AMOYWPTFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.55, ALogP 2.3, HBA 6, HBD 0, PSA 101.06, QED 0.42
Compound (SMILES): COc1ccccc1C1C(C(=O)c2ccccc2)=C(O)C(=O)N1CC(C)O
InChIKey: JBFBWXNANUTGIY-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 367.4, ALogP 2.65, HBA 5, HBD 2, PSA 87.07, QED 0.77
Compound (SMILES): CC(C)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: QWKZXOSMZWNWCC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.32, ALogP 3.73, HBA 4, HBD 1, PSA 68.06, QED 0.66
Compound (SMILES): COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIKey: CWROTJHBHWSOTC-MVMJEOCUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 467.5, ALogP 1.26, HBA 6, HBD 1, PSA 96.02, QED 0.51
Compound (SMILES): Cc1cccc(OCC(O)CN2CCc3ccccc3C2)c1.Cl
InChIKey: MWDNIKGEXSGTGT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.4, ALogP 2.79, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: RRHHHKDCFKAYHL-NYYWCZLTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.87, ALogP 3.58, HBA 5, HBD 2, PSA 101.05, QED 0.6
Compound (SMILES): Cc1ccc2c(CC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)coc2c1
InChIKey: HVXFAHXWOMBIMA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 404.45, ALogP 4.25, HBA 7, HBD 0, PSA 73.81, QED 0.42
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(N(CC)CC)cc1
InChIKey: WRQFVDNJBXVVOP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high-throughput screening assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1697 (Screening assay (NPY-Y1 agonists).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1791 (Summary AID.)]
Measurement: EC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.48, ALogP 3.89, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CCn1c(S)nnc1-c1ccc(C)cc1
InChIKey: NEUNTOCSKRVRJI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 219.31, ALogP 2.56, HBA 4, HBD 1, PSA 30.71, QED 0.79
Compound (SMILES): COC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: SWTLKIRMTPXUTI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.28, ALogP 2.66, HBA 7, HBD 0, PSA 69.38, QED 0.68
Compound (SMILES): Cc1nccn1-c1c2c(c(C#N)c3nc4ccccc4n13)CCC2
InChIKey: GCADTYLJGLGURF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 3.34, HBA 5, HBD 0, PSA 58.91, QED 0.54
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2ccc3ccccc3c2)n1
InChIKey: HOWUKVOTBCIKAY-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 286.36, ALogP 2.89, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)C[S+]([O-])Cc2nc(-c3cccs3)oc2C)cc1OC
InChIKey: LLDBPHQOLGBPDE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.57, ALogP 3.34, HBA 7, HBD 1, PSA 96.65, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1scc(-c2ccccc2)c1C(=O)O
InChIKey: WWJDTCKZONJWRU-CMDGGOBGSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 339.37, ALogP 4.36, HBA 4, HBD 2, PSA 79.54, QED 0.68
Compound (SMILES): O=C(c1cccc(Cl)c1)C1CCCN(Cc2ccon2)C1
InChIKey: GZNCJJSOMFTXKG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.78, ALogP 3.42, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: QLAFIDPOBWHXIR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 443.53, ALogP 1.95, HBA 7, HBD 1, PSA 106.42, QED 0.57
Compound (SMILES): COc1ccccc1OCCn1c(NC(=O)c2ccccc2)nc2ccccc21
InChIKey: RLJOQWCVVBPLDK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.44, ALogP 4.38, HBA 5, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): Nc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1
InChIKey: XARRUJQCNKMENO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.44, ALogP 2.53, HBA 6, HBD 1, PSA 77.04, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1
InChIKey: HWWGWTVZDVFSSY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.45, ALogP 3.72, HBA 6, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): COC(=O)COc1cccc(NC(=O)c2ccccc2)c1
InChIKey: OHCANPBPZHFOFW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.3, ALogP 2.49, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C2=C3C(=O)N(c4ccccc4)C(=O)C3[C@@](O)(C(=O)OC)C(=O)N2C1c1ccccc1
InChIKey: XFDIELKKPAVQHU-ZKMANVEGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 607.62, ALogP 2.84, HBA 9, HBD 1, PSA 133.76, QED 0.26
Compound (SMILES): Cc1cccc(-n2cc(-c3ccccc3)nc2SCC(=O)Nc2ccccc2Cl)c1
InChIKey: ZUEQGBZDSRAVNK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.96, ALogP 6.23, HBA 4, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): O=C(c1cc2cc3ccc(Cl)cc3nc2o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: FFNDPPNYGBJRFU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.89, ALogP 4.32, HBA 6, HBD 0, PSA 68.04, QED 0.46
Compound (SMILES): c1ccc(C2CC3CC(c4ccco4)N2O3)cc1
InChIKey: BTDMDCMAYSCHMS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 0, PSA 25.61, QED 0.8
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: XDGFNMSJWRZXAD-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 304.42, ALogP 2.9, HBA 3, HBD 0, PSA 50.27, QED 0.86
Compound (SMILES): CN1C(=S)SC(/[N+]([O-])=C/c2ccc(O)cc2)C1(C)C
InChIKey: AUEVXCXINKBHRK-NVNXTCNLSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.42, ALogP 2.39, HBA 4, HBD 1, PSA 49.54, QED 0.3
Compound (SMILES): Cc1ccc(OCCCc2c(C)n[nH]c2C)cc1
InChIKey: NSJCVLVUKWJYHL-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 244.34, ALogP 3.35, HBA 2, HBD 1, PSA 37.91, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)CSc2nnnn2Cc2ccccc2)sc1C
InChIKey: PNOURWZCNCSJJA-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 360.47, ALogP 2.53, HBA 8, HBD 1, PSA 85.59, QED 0.68
Compound (SMILES): COc1ccc(CN2C=C3C(=O)C(C)(OC(=O)C4CCCC4)C(=O)C=C3C=C2c2ccsc2)cc1
InChIKey: FHPXQTUDJBILCK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 489.59, ALogP 5.07, HBA 7, HBD 0, PSA 72.91, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NCc1ccco1
InChIKey: HQJCKEAWNSKHRG-VMPITWQZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 245.25, ALogP 2.75, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CN3CCOCC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: QSQDVDLTRZQBFO-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 438.44, ALogP 2.3, HBA 9, HBD 0, PSA 116.8, QED 0.33
Compound (SMILES): COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIKey: DWWALFYNQWNXFV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 398.37, ALogP 2.78, HBA 8, HBD 0, PSA 81.68, QED 0.73
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccco2)nc1C
InChIKey: ZGXREWNPPLHHFW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.42, ALogP 3.6, HBA 9, HBD 1, PSA 123.08, QED 0.47
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cncnc32)cc1
InChIKey: KFUIMWRCSPUOSL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.28, ALogP 1.49, HBA 6, HBD 0, PSA 69.9, QED 0.7
Compound (SMILES): CCc1nn2c(=O)cc(COC(=O)COc3ccc(OC)cc3)nc2s1
InChIKey: ODMJYDJMVKJKJF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.41, ALogP 1.84, HBA 9, HBD 0, PSA 92.02, QED 0.58