lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)[C@@H]2C[C@@H](C)N=C(S)N2)CC1
InChIKey: IZNXOJBUZYLFRE-MJGOQNOKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.6, ALogP 3.22, HBA 5, HBD 2, PSA 71, QED 0.51
Compound (SMILES): CCOc1ccc(CCn2c(-c3ccco3)nc3ccccc3c2=O)cc1OCC
InChIKey: IZYIQQRINVUYPH-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 404.47, ALogP 4.7, HBA 6, HBD 0, PSA 66.49, QED 0.43
Compound (SMILES): CC(=O)OCC(=O)c1ccc2ccn(C(C)=O)c2c1
InChIKey: PRLTXVOLFJIINC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.26, ALogP 2.05, HBA 5, HBD 0, PSA 65.37, QED 0.62
Compound (SMILES): CCCCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)O1
InChIKey: TVVMRMOOMVSGBH-PTNGSMBKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  13960 nM (pChEMBL 4.855000019073486)
Descriptors: MW 418.83, ALogP 4.69, HBA 6, HBD 1, PSA 103.04, QED 0.41
Compound (SMILES): CC(C)NC(=O)COC(=O)c1cc(O)nc2ccccc12
InChIKey: CCKJAUMQCUCQBV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.3, ALogP 1.62, HBA 5, HBD 2, PSA 88.52, QED 0.83
Compound (SMILES): COc1ccccc1-c1nnc(S)n1Cc1ccco1
InChIKey: JIYREQCHGYZWEN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.34, ALogP 2.88, HBA 6, HBD 1, PSA 53.08, QED 0.75
Compound (SMILES): O=C1CN(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)c2ccccc2N1
InChIKey: UFUYTUBJDAFMLC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.81, ALogP 1.6, HBA 5, HBD 2, PSA 104.81, QED 0.74
Compound (SMILES): Cc1ccc(C)c(-c2ccc(=O)n(Cc3cccc(Br)c3)n2)c1
InChIKey: HZXOTOPJRGQSJQ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 369.26, ALogP 4.34, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): Cc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4nccs4)s3)CC2=O)c1
InChIKey: RVPBDAHHKLFRCW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.59, ALogP 3.03, HBA 9, HBD 2, PSA 117.18, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c2c1C1C=CCC1C(c1ccccn1)N2
InChIKey: UWMDMCQMWLCEGN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.77, ALogP 4.47, HBA 4, HBD 1, PSA 68.06, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)NCCC2=CCCCC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: IZAVNFVSRWZKQZ-CSKARUKUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 492.59, ALogP 2.28, HBA 7, HBD 1, PSA 111.24, QED 0.3
Compound (SMILES): Cn1nc(OC(=O)Nc2ccc(Cl)cc2)cc1C(F)(F)F
InChIKey: QXILJPYWVLEEMJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.67, ALogP 3.7, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): Cc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1
InChIKey: HREQOUGNQJNFMP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 1537 nM (pChEMBL 5.809999942779541)
Descriptors: MW 306.12, ALogP 3.52, HBA 4, HBD 0, PSA 56.24, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)CC(NC(C)=O)c2ccccc2)cc1
InChIKey: XMUCJSDKNWXNEL-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 417.53, ALogP 2.92, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): CCC1CCc2sc(C(=O)O)cc2C1
InChIKey: NBTMCDUVHSBKQZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 210.3, ALogP 2.96, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1O
InChIKey: HIMZCSWBHPCINI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.69, ALogP 2.95, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): Br.CCCCCCN1Cc2ccccc2C1
InChIKey: SCFVAEQHZSNIAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 203.33, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CCN=C(S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIKey: OIBXUGFGSWIPMR-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 326.45, ALogP 1.87, HBA 4, HBD 3, PSA 82.92, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)NC(C)C2CC3CCC2C3)c1
InChIKey: XADCVSJYYXXUHF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.39, ALogP 3.64, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CC(C)OC(=O)CSc1nc2cc(Cl)c[nH]c-2n1
InChIKey: AGZXYOVDARRDBV-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 285.76, ALogP 2.61, HBA 5, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): CN(C)C=O.COc1ccccc1NC(=O)C1=C(C)NC(=O)NC1c1ccccc1[N+](=O)[O-]
InChIKey: WUJVOOZWVXXYRS-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 455.47
Compound (SMILES): CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C1
InChIKey: RIZCELMIGUAXHK-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 406.51, ALogP 5.27, HBA 4, HBD 2, PSA 79.29, QED 0.58
Compound (SMILES): COc1ccc(C(=O)c2c(C)c3ccccc3n2CC(O)CNC(C)C)cc1.Cl
InChIKey: TVJGGDWONXGFSM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.49, ALogP 3.55, HBA 5, HBD 2, PSA 63.49, QED 0.59
Compound (SMILES): CCCCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1
InChIKey: NANYFGLPVQNYSC-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 401.42, ALogP 2.16, HBA 7, HBD 0, PSA 123.66, QED 0.37
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc(NC2CCCC2)n1
InChIKey: XKCZWFRGKRRYNT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 307.32, ALogP 4.52, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): O=C(CCCn1nnnc1CN1CCOCC1)N1CCC(c2ccccc2Cl)C1
InChIKey: KIWNMZOCEQMIDW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.93, ALogP 1.96, HBA 7, HBD 0, PSA 76.38, QED 0.68
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc3ccccc3n2)c(=O)n(C)c1=O
InChIKey: LQHXGILWPPGSJV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.43, ALogP 1.37, HBA 9, HBD 1, PSA 126.28, QED 0.48
Compound (SMILES): CC(C)Cn1c2c(c(O)c(C(=O)Nc3ncccc3O)c1=O)CCCC2
InChIKey: VGBMNVSPBFTZDF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.41, ALogP 2.44, HBA 6, HBD 3, PSA 104.45, QED 0.78
Compound (SMILES): CC(C)c1ccc(N2C(=O)/C(=C/NNC(=O)c3ccccc3O)C(=O)NC2=S)cc1
InChIKey: PHPXTASWTZTZAR-LFIBNONCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 424.48, ALogP 2.08, HBA 6, HBD 4, PSA 110.77, QED 0.25
Compound (SMILES): CN(C)c1ccc(CNc2nc(-c3ccccc3)nn2S(C)(=O)=O)cc1
InChIKey: HGLHTVNRTOVBTR-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 371.47, ALogP 2.43, HBA 7, HBD 1, PSA 80.12, QED 0.72
Compound (SMILES): O=C(CCCC(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1Cl)Nc1ccccn1
InChIKey: VHBIXCJCEQDLPZ-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 456.97, ALogP 3.93, HBA 4, HBD 2, PSA 91.4, QED 0.57
Compound (SMILES): CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccccc1
InChIKey: OGCXNCGINLAPHU-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 422.51, ALogP 6.14, HBA 4, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCOCC1
InChIKey: KMYYBAQGVMPUSS-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 366.51, ALogP 2.49, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: LFHXCSVZEUJEPA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.59, ALogP 3.98, HBA 4, HBD 1, PSA 79.37, QED 0.59
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(N3CCN(C)CC3)C2=O)c(C)c1
InChIKey: OLABSXVTNYVZCJ-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 333.82, ALogP 1.87, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CCN1C(=O)CS/C1=C(\C#N)S(=O)(=O)c1ccccc1
InChIKey: HPKWIJKLVOSDEK-ACCUITESSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.38, ALogP 1.75, HBA 5, HBD 0, PSA 78.24, QED 0.79
Compound (SMILES): COc1cc2cc(C(c3nnnn3C3CCCC3)N3CCc4ccccc43)c(O)nc2cc1OC
InChIKey: UBANTYMLABSVBZ-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 472.55, ALogP 4.21, HBA 9, HBD 1, PSA 98.42, QED 0.45
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c2n1
InChIKey: ZEYJCCORDUBLIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.36, ALogP 4.12, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): CCOC(=O)Cn1c2c(c(=N)c3ccccc31)CCC2.Cl
InChIKey: BWHFKIIXGMBCDC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.33, ALogP 2.17, HBA 4, HBD 1, PSA 55.08, QED 0.87
Compound (SMILES): Oc1c(C(c2cccs2)N2CCC3(CC2)OCCO3)sc2ncnn12
InChIKey: OFTZQJACIBITLP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.48, ALogP 2.49, HBA 9, HBD 1, PSA 72.12, QED 0.75
Compound (SMILES): CCOc1ccc(N(Cc2cc3cc(OC)ccc3nc2O)C(=O)C2CCCO2)cc1
InChIKey: ZYBKBENVFFGRAH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.48, ALogP 4.06, HBA 6, HBD 1, PSA 81.12, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Cc2c(F)cccc2Cl)n1
InChIKey: WXYUWARRCHMHDZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.71, ALogP 3.36, HBA 2, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): Cc1cc(C)n(CC(=O)NN)n1
InChIKey: CIUXPFMOQYTDKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 168.2, ALogP -0.51, HBA 4, HBD 2, PSA 72.94, QED 0.35
Compound (SMILES): COc1cc(NC(=O)Cn2nnc(-c3ccccc3N)n2)cc(OC)c1
InChIKey: FQIGXEVEWFHPSD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.37, ALogP 1.58, HBA 8, HBD 2, PSA 117.18, QED 0.65
Compound (SMILES): CCCCCCc1ccc(OCC(=O)O)cc1OCC(=O)O
InChIKey: OVUFMPMEHVAGDU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.35, ALogP 2.74, HBA 4, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): Cc1ccc(C)c(SCC(=O)Nc2nnc(-c3ccccc3)o2)c1
InChIKey: RQWIKAIWLUIHOM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.42, ALogP 4.08, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): CCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21
InChIKey: QSJZIXCXEQQEME-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.36, ALogP 3.07, HBA 5, HBD 1, PSA 68.53, QED 0.66
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIKey: FAMXMLGWWRDVLL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.91, ALogP 3.4, HBA 5, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): Cc1cccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c1
InChIKey: CWEAJHXLLCZARC-ZHZULCJRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.44, ALogP 3.13, HBA 6, HBD 1, PSA 93.78, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCC#N
InChIKey: OMEYCEOAOMINJR-FNORWQNLSA-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 428.4, ALogP 0.02, HBA 11, HBD 1, PSA 155.64, QED 0.35
Compound (SMILES): Cn1c(SCc2ccccc2)nc2ccsc2c1=O
InChIKey: ZNDHTIWIGRVAMI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.4, ALogP 3.29, HBA 5, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccccc1Cl)C(=O)CCl
InChIKey: BGIXQYSEPGOYSU-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 437.34, ALogP 4.85, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C(CCn1c(=O)sc2ccccc21)NC1=NCCS1
InChIKey: OMPATJVURHLQPW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.4, ALogP 1.67, HBA 6, HBD 1, PSA 63.46, QED 0.94
Compound (SMILES): CS(=O)(=O)n1nc(OC(=O)c2cc(Br)ccc2Cl)cc1N
InChIKey: FRVZFKKNLYOJBF-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 394.63, ALogP 1.91, HBA 7, HBD 1, PSA 104.28, QED 0.8
Compound (SMILES): COc1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c(OC)c1
InChIKey: NZWWAMXBUYZOBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.84, ALogP 3.18, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N3CCN(c4ccccc4OC)CC3)n2)cc1
InChIKey: JZVPPUUBRXYPIS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.46, ALogP 1.71, HBA 8, HBD 0, PSA 85.61, QED 0.61
Compound (SMILES): CN(C)CCNc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCCC3
InChIKey: LHGVREOYGFLADT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 400.52, ALogP 3.83, HBA 6, HBD 1, PSA 50.16, QED 0.66
Compound (SMILES): Cc1ccc(NC(S)=NCC2CCN(C(C)c3ccccc3)C2)cc1C
InChIKey: YWDVXRJHWGVKPF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.56, ALogP 5.08, HBA 2, HBD 2, PSA 27.63, QED 0.44
Compound (SMILES): CN(CCNC(=O)CN1CCN(Cc2ccccc2Cl)C1=O)Cc1ccccc1
InChIKey: AODPEJRUWIFPQS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 414.94, ALogP 2.83, HBA 3, HBD 1, PSA 55.89, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(-c3nnn(CC(=O)N4CCOCC4)n3)cc2)cc1
InChIKey: UMOZYMVRVUNZME-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.42, ALogP 1.87, HBA 7, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): CCNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: YEVANJLFBLVYBG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.39, ALogP 2.31, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CN(CCOc1ccccc1)S(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: GZFMXVPDBWXSAP-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 381.45, ALogP 4.29, HBA 4, HBD 0, PSA 59.75, QED 0.5
Compound (SMILES): CC(C)c1nc2oc3c(NCCO)ncnc3c2c2c1COC(C)(C)C2
InChIKey: CGIAQJIPMXTYSJ-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 356.43, ALogP 3.15, HBA 7, HBD 2, PSA 93.3, QED 0.74
Compound (SMILES): COc1ccc(C2NCCC3(O)CCCCC23)c(OC)c1OC
InChIKey: QDBBFORVWWODCU-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 321.42, ALogP 2.67, HBA 5, HBD 2, PSA 59.95, QED 0.89
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc3ccccc3[nH]2)C(C)C)c1
InChIKey: SIFAUQMIWOPROB-KRWDZBQOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.42, ALogP 3.26, HBA 3, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSC(=S)N(C)C)sc(C)c1C
InChIKey: PZVKVYOHFXPCOJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 360.53, ALogP 3.06, HBA 6, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): CCCCNC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(COc4ccccc4C)n3C)cc2s1
InChIKey: IYCBTCKPHXRHDV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 570.77, ALogP 5.05, HBA 10, HBD 2, PSA 111.03, QED 0.17
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: BZCKFAMFKFJLMX-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 14160 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.39, ALogP 1.61, HBA 5, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(c2ccc(F)cc2)CC1
InChIKey: AEKVTGDIDFGDJN-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 420.49, ALogP 3.22, HBA 5, HBD 0, PSA 58.44, QED 0.64
Compound (SMILES): COCC(=O)NC1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1
InChIKey: SFUKQQVUVSNIQO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.43, ALogP 0.8, HBA 5, HBD 1, PSA 92.78, QED 0.76
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)CCCC(=O)O)s1
InChIKey: HFDVBDIXQGLUDM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.35, ALogP 2.29, HBA 5, HBD 2, PSA 92.7, QED 0.75
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1OC
InChIKey: YIEFNWNNLORRNA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.53, ALogP 4.47, HBA 7, HBD 1, PSA 99.47, QED 0.5
Compound (SMILES): CC(=O)Cc1ccccc1OC(=O)c1ccco1
InChIKey: MYKTWAHVSFVJHV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 244.25, ALogP 2.63, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc(NCc2ccccc2)n1
InChIKey: ZXDFNGUSZJCZPH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.42, ALogP 3.63, HBA 4, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): COc1ccc2ccccc2c1C(O)c1nccn1C
InChIKey: YEHUPQKRHHAPKB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.32, ALogP 2.66, HBA 4, HBD 1, PSA 47.28, QED 0.79
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCOc1ccccc1
InChIKey: IYTMZWCVZWGLGI-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 369.43, ALogP 1.49, HBA 7, HBD 1, PSA 85.15, QED 0.74
Compound (SMILES): Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1Cl
InChIKey: BKTGXPXYYZTEBS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.99, ALogP 3.96, HBA 4, HBD 1, PSA 40.63, QED 0.69
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)cnc2c(-c3ccc(F)cc3)cnn12
InChIKey: UCRCRNMAFUPPNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.39, ALogP 2.95, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): COc1cccc(CN2C(=O)CN(C3CCCCC3)C(=O)C2c2ccc(F)cc2)c1
InChIKey: FMJQUDYWSIIKDL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 410.49, ALogP 4.08, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2cccc3c2CCN(CC)C3=O)sc2c1CCC2
InChIKey: CZZANEUBLVEQSU-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 442.54, ALogP 3.45, HBA 6, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(OC)c(OC)cc3nc2O)c1
InChIKey: RPDGLMBDUGWSLJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 512.54, ALogP 3.73, HBA 9, HBD 1, PSA 128.4, QED 0.33
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1c(N2CC(C)OC(C)C2)nc2ccccn2c1=O
InChIKey: JNZUVUDUWHXGKI-MHWRWJLKSA-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 393.45, ALogP 1.52, HBA 7, HBD 1, PSA 99.73, QED 0.47
Compound (SMILES): Cc1ccc(Sc2nc(-c3ccccc3)nnc2C(F)(F)F)cc1
InChIKey: CDNYNMZLOATBDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.37, ALogP 5.02, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: QVKLYTDLLJLZSH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.97, ALogP 1.47, HBA 5, HBD 2, PSA 95.74, QED 0.68
Compound (SMILES): COc1cccc(NC(=N)Nc2nc(C(F)(F)F)cc(C(F)(F)F)n2)c1
InChIKey: AEMPSPNBJUJGMG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 379.26, ALogP 3.98, HBA 4, HBD 3, PSA 82.92, QED 0.43
Compound (SMILES): CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)o1
InChIKey: NLWZKJQMACWCNI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.42, ALogP 3.87, HBA 6, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): Oc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIKey: PMAZJNLQPMCFRD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.42, ALogP 4.49, HBA 5, HBD 1, PSA 58.9, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCNC(=O)c2cccnc2)cc1
InChIKey: CEVXBGAPKBNJKW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.48, ALogP 1.7, HBA 6, HBD 1, PSA 105.67, QED 0.5
Compound (SMILES): Clc1ccc(-c2cc(CSc3ccccc3)on2)cc1
InChIKey: DCPRBQKGRRCVLV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.8, ALogP 5.29, HBA 3, HBD 0, PSA 26.03, QED 0.61
Compound (SMILES): CCc1cccc(OCCN2CCCC2)c1
InChIKey: XIMYNJJUWMRNFK-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 219.33, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CNCc2ccccc2)n1
InChIKey: BSSQGKAIGZCHPR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.43, ALogP 2.32, HBA 6, HBD 2, PSA 84.73, QED 0.71
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1)c1c(F)cccc1F
InChIKey: DLJIVCXAMUACER-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.5, ALogP 4.53, HBA 4, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): CCOc1cc(C2NN=C(c3ccccc3)S2)ccc1OCc1ccccc1Cl
InChIKey: IPTAVRNPZDIQLC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 424.95, ALogP 6.01, HBA 5, HBD 1, PSA 42.85, QED 0.5
Compound (SMILES): Cc1cccc(NC(S)=NCCC(C)C)c1
InChIKey: YJBWNJQTWJVEDN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 236.38, ALogP 3.74, HBA 1, HBD 2, PSA 24.39, QED 0.46