lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1cccc(Br)c1
InChIKey: ZIPKOOJBTOGOMO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.36, ALogP 3.12, HBA 6, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(C)cc(-c4cccs4)c3c2N)cc1OC
InChIKey: YWYCTYVHZWHOAQ-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 8846 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.52, ALogP 5.16, HBA 7, HBD 1, PSA 74.44, QED 0.46
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CCCCCC4)oc3nc2c1
InChIKey: SAOLFVJKWWRQDK-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 308.38, ALogP 4.31, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): COCCNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BXCJWVWJJYQBRU-FMNIHWTGSA-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 424.54, ALogP 4.08, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): O=C(CC(SCCO)c1ccc2c(c1)OCO2)c1ccco1
InChIKey: NAQUPBNATUIZMR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.37, ALogP 3.05, HBA 6, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): CN(Cc1ccco1)c1ncncc1-c1ccccc1Cl
InChIKey: MSDMFDCUCAYBKZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.76, ALogP 4.03, HBA 4, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): CCOC(=O)c1cc2ccc3ccccc3c2s1.O=C(O)CCCCC(=O)O
InChIKey: IMMSJZWYOVOGLL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.33, ALogP 4.23, HBA 3, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: UUVOLNUFWRKWAI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.33, ALogP 3.18, HBA 5, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(-n2ccnc2)ncn1
InChIKey: AXGQZXVLYUIGCJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.35, ALogP 2.39, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): CCCOCC(O)CC(CC)C(=O)NN=C(S)Nc1ccccc1
InChIKey: LTTUBZGAAXCKRI-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.49, ALogP 2.62, HBA 4, HBD 4, PSA 82.95, QED 0.17
Compound (SMILES): CCc1c(C)c2ccc(OCC(=O)OC(C)C)c(C)c2oc1=O
InChIKey: GYGUKFHVTLLUMK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.37, ALogP 3.3, HBA 5, HBD 0, PSA 65.74, QED 0.62
Compound (SMILES): CCN(CCCNC(=O)CCc1nc(-c2ccc(C)cc2)no1)c1cccc(C)c1
InChIKey: UXNSRPYCGXGIHH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 4.32, HBA 5, HBD 1, PSA 71.26, QED 0.51
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: IPHXJVYRKKJIQP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.42, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: QKOUAOBAQPSAFM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.58, ALogP 2.83, HBA 8, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O
InChIKey: CIEDGRWWCWXCMK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.55, ALogP 2.57, HBA 7, HBD 1, PSA 96.87, QED 0.52
Compound (SMILES): O=C(NC(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: LPIDYYWYWZKITP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 588.9, ALogP 5.2, HBA 8, HBD 2, PSA 131.3, QED 0.17
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1
InChIKey: VFRIJSPVUBEKEO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.43, ALogP 3.67, HBA 7, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): Br.CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2
InChIKey: DWSGTFTVBLXELC-RDYJJYPNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 275.35, ALogP 1.89, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): Cc1c(NC2=C(Cl)C(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: FHALMQCJZITVFD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.85, ALogP 2.92, HBA 6, HBD 1, PSA 76.34, QED 0.67
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc2s1
InChIKey: JTQPNHLBFHFLIB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.55, ALogP 4.68, HBA 5, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): CCCCN(C)CCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1
InChIKey: AQYUSJVRUBWSQH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.47, ALogP 4.33, HBA 5, HBD 2, PSA 70.13, QED 0.43
Compound (SMILES): N[C@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-GSVOUGTGSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Pharmacological Assay: Metabotropic glutamate receptors were transiently transfected in HEK293 cells by electroporation as described elsewhere (Brabet I. et al., 1998) and plated in 96-well microplates. The high affinity glutamate transporter EAAC1 was co-transfected with the receptor in order to avoid any influence of glutamate released by the cells in the assay medium. In the experiments carried out by the inventors, Group-III mGluRs were co-transfected with a chimeric G-protein which couples the activation of the receptor to the phospholipase-C (PLC) pathway. Thus receptor activation induces production of inositol phosphate (IP) which in turn induces intracellular Ca2+ release. Receptor activity was then determined by measurement of the IP production or Ca release as already described (Goudet C. et al., PNAS 2004). For intracellular calcium measurements, cells expressing mGluRs were loaded with Ca2+-sensitive fluorescent dye Fluo-4 AM (Invitrogen, Cergy-Pontoise, France) dissolved in Hanks' balanced Salt Solution.
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIKey: BVATZHAEXPQYGE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.83, ALogP 4.09, HBA 4, HBD 1, PSA 53.68, QED 0.84
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccccc2Cl)no1
InChIKey: OAGASMVAIXXMJW-MDZDMXLPSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.73, ALogP 4.27, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): Clc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)cc1
InChIKey: KEXCHHRAUMHICJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.86, ALogP 4.47, HBA 6, HBD 0, PSA 52.31, QED 0.7
Compound (SMILES): CCCC[C@H]1C[C@@H]1[C@@H]1N(P(=O)(c2ccccc2)c2ccccc2)C[C@@](O)(c2ccccc2)CC12CC2
InChIKey: PZIBKTCIWDKBLB-FMQHXAFDSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 499.64, ALogP 6.48, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): COc1ccccc1Oc1c(C)oc2c(CN(C)C)c(O)ccc2c1=O
InChIKey: PIAPQFQJMRFACE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.39, ALogP 3.67, HBA 6, HBD 1, PSA 72.14, QED 0.75
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(Cc3ccco3)C(C)=C2C(=O)OC)ccc1O
InChIKey: WMPJKOBSSZGJQD-YBEGLDIGSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  69870 nM (pChEMBL 4.156000137329102)
Descriptors: MW 383.4, ALogP 3.26, HBA 6, HBD 1, PSA 89.21, QED 0.61
Compound (SMILES): Cc1ccc(N)c(N)c1
InChIKey: DGRGLKZMKWPMOH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 122.17, ALogP 1.16, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(N3CCCC3)c(C)c2)NC1=S
InChIKey: SKJLXRJWQHETDB-QINSGFPZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.47, ALogP 3.06, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: BSSWXQFZJMDZJP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.73, ALogP 4.42, HBA 5, HBD 3, PSA 96.3, QED 0.26
Compound (SMILES): CCOc1ccccc1N1CSC2=C(C#N)C(c3c(OC)ccc4ccccc34)CC(=O)N2C1
InChIKey: KWOIAHOMVVAFQW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.58, ALogP 5.47, HBA 6, HBD 0, PSA 65.8, QED 0.49
Compound (SMILES): COc1c(F)c(F)c(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c(F)c1F
InChIKey: LZQLPKUYCMPETJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.44, ALogP 3.81, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1
InChIKey: HLVJWPTZQDKJQP-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 476.55, ALogP 6.18, HBA 5, HBD 2, PSA 79.29, QED 0.3
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(C)c2n1
InChIKey: WZRKYSAVLOLXJN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 219.25, ALogP 0.46, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): O=C(c1csc(Nc2ccccc2Cl)n1)N1CCCC1
InChIKey: ONAKBAHUXLBOGH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 307.81, ALogP 3.78, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): c1ccc(Nc2ncnc3c2oc2ccccc23)cc1
InChIKey: ZHRNTKWRQQFMNF-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 4.12, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): N#Cc1c(NC(=O)C2CC(c3ccccc3O)=NO2)sc2c1CCC2
InChIKey: OIYIIBRONOKKIA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 353.4, ALogP 2.95, HBA 6, HBD 2, PSA 94.71, QED 0.89
Compound (SMILES): CCCCCn1c(N)c(C#N)c2nc3ccccc3nc21
InChIKey: QNQKVXJSYLAQJW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.35, ALogP 3.23, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): Oc1cccc2c(NC(S)=Nc3ccc(SC(F)F)cc3)cccc12
InChIKey: PZGFEDYHJMLVGX-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 = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 376.45, ALogP 5.89, HBA 3, HBD 3, PSA 44.62, QED 0.23
Compound (SMILES): CCOC(=O)CC1Sc2ccccc2N=C1S
InChIKey: CTXDYDXAQWIFEN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.38, ALogP 3.07, HBA 4, HBD 1, PSA 38.66, QED 0.68
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1Cc1nnc(-c2ccccc2Br)o1
InChIKey: JZBXRUCPXQISGH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.04, ALogP 3.41, HBA 6, HBD 0, PSA 73.81, QED 0.67
Compound (SMILES): Cc1nnc(NC(=O)/C=C/c2ccco2)s1
InChIKey: YQIVJJIGTNJLTB-SNAWJCMRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.27, ALogP 2.09, HBA 5, HBD 1, PSA 68.02, QED 0.83
Compound (SMILES): COc1ccc(-c2csc(N3CCN(C(=O)c4ccco4)CC3)n2)cc1
InChIKey: CIXJPYMNHUPXTF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.45, ALogP 3.37, HBA 6, HBD 0, PSA 58.81, QED 0.71
Compound (SMILES): COC(=O)c1c(N)n(-c2ccc(N3CCOCC3)cc2)c2nc3ccccc3nc12
InChIKey: YWJSMDHVXUJQNQ-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 403.44, ALogP 2.78, HBA 8, HBD 1, PSA 95.5, QED 0.53
Compound (SMILES): O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1c1ccccc1
InChIKey: MQASXDMRITUTSX-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.4, ALogP 2.48, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1N=NN1CCSCC1
InChIKey: HBMNUHXPDAGUEP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 336.39, ALogP 3.53, HBA 5, HBD 1, PSA 70.05, QED 0.68
Compound (SMILES): Oc1csc(Cc2nc(-c3ccccc3F)cs2)n1
InChIKey: ZFZWOBSJHSHRTN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.36, ALogP 3.7, HBA 5, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=Nc2cc(Cl)cc(Cl)c2)c1
InChIKey: JQPPJFOJSXXGMQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.34, ALogP 4.27, HBA 3, HBD 2, PSA 61.77, QED 0.45
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C(C)C
InChIKey: HQOJPEQZHHGUCC-ZHZULCJRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.54, ALogP 5.78, HBA 5, HBD 2, PSA 100.03, QED 0.32
Compound (SMILES): Cc1sc(NC(=O)c2sc3nc4c(C)cccc4cc3c2N)c(C#N)c1C
InChIKey: PDXPPKMMJUGSRO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.51, ALogP 5.14, HBA 6, HBD 2, PSA 91.8, QED 0.49
Compound (SMILES): Nc1[nH]nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIKey: DRJRWZOTTPMALU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 253.35, ALogP 3.42, HBA 2, HBD 2, PSA 54.7, QED 0.76
Compound (SMILES): CCO.N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2CC(c3ccccc3)CC=C12
InChIKey: JDJWMPBMYHCQFI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  4730 nM (pChEMBL 5.324999809265137)
Descriptors: MW 377.45, ALogP 4.07, HBA 5, HBD 1, PSA 110.28, QED 0.85
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCc3ccccc3)c3cccc(C)c3C)n2)o1
InChIKey: JWYVUVCXGGLFAI-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 458.52, ALogP 3.21, HBA 7, HBD 1, PSA 106.15, QED 0.43
Compound (SMILES): O=C(COc1ccccc1)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: VGHRUSFPIZAOSY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.27, ALogP 2.71, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: FXMHWKWMNOTNCX-PWFBPAKSSA-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 574.75, ALogP 7.83, HBA 3, HBD 2, PSA 75.27, QED 0.19
Compound (SMILES): N#Cc1c(N)sc2c1CCCCCC2
InChIKey: FFMNIWGELAUZIJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 206.31, ALogP 2.86, HBA 3, HBD 1, PSA 49.81, QED 0.71
Compound (SMILES): O=C(O)CCSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: SQNMGHNAUOATMD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.29, ALogP 2.03, HBA 7, HBD 1, PSA 94.68, QED 0.84
Compound (SMILES): Cc1ccc(OCC(=O)NNc2c3ccccc3nc3ccccc23)cc1
InChIKey: LFMAAMGOJLKACW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.41, ALogP 4.22, HBA 4, HBD 2, PSA 63.25, QED 0.41
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccc2O)cc(Cl)c2nonc12
InChIKey: BBXXJKHZFAFARR-UHFFFAOYSA-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  9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 306.67, ALogP 3.23, HBA 7, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): Nc1ccc2oc(-c3cccc(Br)c3)nc2c1
InChIKey: RBEUAXOSGXEKQB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.13, ALogP 3.84, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2nccs2)o1
InChIKey: WXPPKRVWDCVHPH-SNAWJCMRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.28, ALogP 2.7, HBA 4, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): N=c1oc2ccccc2cc1-c1nc(-c2ccccc2)cs1
InChIKey: ZSKCVLRZLOTPNS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.37, ALogP 4.7, HBA 4, HBD 1, PSA 49.88, QED 0.58
Compound (SMILES): CCCC(=O)Nc1nnc(-c2ccco2)s1
InChIKey: ODFFBOFWIMRVHN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 237.28, ALogP 2.54, HBA 5, HBD 1, PSA 68.02, QED 0.89
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: COAYRPMKQRCDKE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 486.53, ALogP 3.04, HBA 9, HBD 1, PSA 126.28, QED 0.31
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN(C(=O)C2CC2)C3CCC1
InChIKey: VUFZGYDWSOSQLG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.4, ALogP 3.58, HBA 2, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ncc(Cl)c(Cl)c1Cl
InChIKey: SUOWMZPHLVFWFN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.66, ALogP 4.81, HBA 5, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2c(nc3sccn32)s1
InChIKey: CATGYEMZWVBEBS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.85, ALogP 4.19, HBA 5, HBD 1, PSA 46.4, QED 0.6
Compound (SMILES): Cc1ccc(-c2csc(C(C#N)=C3CCCC3)n2)cc1
InChIKey: VFLQKCDHKJKXAW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.4, ALogP 4.97, HBA 3, HBD 0, PSA 36.68, QED 0.73
Compound (SMILES): Cc1ccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIKey: UURMYOCEFKNIOC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.93, ALogP 4.78, HBA 3, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): O=C(O)/C=C\c1ccc(O)c(O)c1
InChIKey: QAIPRVGONGVQAS-RQOWECAXSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 180.16, ALogP 1.2, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): O=S1(=O)CCN(CCc2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIKey: NLMSSDNUQFNYRY-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 436.5, ALogP 3.98, HBA 4, HBD 0, PSA 42.31, QED 0.61
Compound (SMILES): CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1
InChIKey: IMFAUYGMHFMKIB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.93, ALogP 3.08, HBA 8, HBD 1, PSA 114.8, QED 0.59
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCOCC4)nc32)c1
InChIKey: DMIXGFLEYCRSLX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 435.51, ALogP 2.81, HBA 9, HBD 0, PSA 82.37, QED 0.48
Compound (SMILES): OC[C@H](CCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: WGBUYPUFZUPNQF-HNNXBMFYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.39, ALogP 4.36, HBA 1, HBD 3, PSA 51.81, QED 0.5
Compound (SMILES): Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-MRXNPFEDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): O=C1C(Cl)=C(Sc2nnc3c4ccccc4c4ccccc4c3n2)C(=O)c2ccccc21
InChIKey: LTXPJUHAUKZMOA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.91, ALogP 5.95, HBA 6, HBD 0, PSA 72.81, QED 0.31
Compound (SMILES): CCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21
InChIKey: XFJUIIGKDFPAIO-CCEZHUSRSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.55, ALogP 4.94, HBA 4, HBD 1, PSA 45.47, QED 0.38
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: XYSZBQYDCSKVSM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.37, ALogP 5.55, HBA 4, HBD 0, PSA 42.16, QED 0.46
Compound (SMILES): Cc1ccccc1-c1nccc(NCc2cccnc2)n1
InChIKey: WYYGAXPCWJWNCS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.34, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccc(C(=O)N(C)C)cc2)nc2ccccc12
InChIKey: CYNCKEPMUMXTOI-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.49, ALogP 4.62, HBA 5, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: NZQAYJQFOLVXLH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.84, ALogP 3.93, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: WWAXXLFCKFXHRE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.77, ALogP 3.83, HBA 5, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): COc1cccc(-c2nccc(NCCc3c[nH]c4ccc(OC)cc34)n2)c1
InChIKey: FPFRMESVMCSVRP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
InChIKey: BHELIUBJHYAEDK-OAIUPTLZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.54, ALogP -1.36, HBA 8, HBD 6, PSA 191.16, QED 0.24
Compound (SMILES): COc1ccccc1-c1cncnc1-n1ccnc1
InChIKey: VGBITZYUTVOJFE-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.28, ALogP 2.34, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): CCOC(=O)C1CSC(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1
InChIKey: ZVYIJXLMBWCGHP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.47, ALogP 3.31, HBA 7, HBD 1, PSA 90.7, QED 0.41
Compound (SMILES): COc1cccc(-c2nccc(NCc3cccc(C)c3)n2)c1
InChIKey: HLIARRUPFGIUQK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1O)Cc1c(O)ccc2ccccc12
InChIKey: MDGLBXLWXXWTIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 451.16, ALogP 5.41, HBA 3, HBD 2, PSA 43.7, QED 0.56
Compound (SMILES): CNc1ncnc2ccc(-c3cccc(OC)c3)cc12
InChIKey: CIAURIQGNQVISQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 265.32, ALogP 3.35, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2
InChIKey: FNQQBFNIYODEMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.35, ALogP 0.36, HBA 4, HBD 1, PSA 94.3, QED 0.8
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccc3sccc3c21.[I-]
InChIKey: WXTVEUVKCYUVQQ-UHFFFAOYSA-M
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2339 nM (pChEMBL 5.630000114440918)
Descriptors: MW 403.6, ALogP 6.6, HBA 3, HBD 0, PSA 7.12, QED 0.36
Compound (SMILES): COc1ccccc1[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: HUGQWZZOCRYXFK-ISKFKSNPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 554.83, ALogP 5.47, HBA 6, HBD 0, PSA 71.44, QED 0.42
Compound (SMILES): C[C@@H](C(=O)N[C@@H](CO)Cc1ccccc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ACGNORVVGCXOJV-WDNBFFNVSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 500.64, ALogP 5.04, HBA 4, HBD 3, PSA 87.66, QED 0.34