lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1
InChIKey: ALYVOKZTHSTUAG-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 309.37, ALogP 2.17, HBA 3, HBD 3, PSA 70.23, QED 0.79
Compound (SMILES): Cc1[nH]c2ccccc2c1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: MHIANZCPSGPKQH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.41, ALogP 4.69, HBA 5, HBD 1, PSA 67.44, QED 0.54
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(Nc2nc3c(F)cccc3s2)n1
InChIKey: GVQHXYFHNTVCHM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.44, ALogP 5.41, HBA 7, HBD 1, PSA 68.02, QED 0.41
Compound (SMILES): CC12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1CC(O)C2O
InChIKey: GDUPBUZZJUIEDX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.51, ALogP 4.45, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCOCC1)c1ccc(N(C)C)cc1
InChIKey: XOLFDXFHZNHMKA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 542.63, ALogP 4.92, HBA 7, HBD 0, PSA 81.45, QED 0.29
Compound (SMILES): Brc1ccc2nc3c(n2c1)CCCC3
InChIKey: XLNQAGVAQAWLHM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.13, ALogP 2.98, HBA 2, HBD 0, PSA 17.3, QED 0.7
Compound (SMILES): CC(OC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: PPGFTPRWNSPYOL-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 534.95, ALogP 4.24, HBA 7, HBD 2, PSA 120.03, QED 0.44
Compound (SMILES): Oc1ccc(Cc2cc(Cl)cc(Cl)c2O)cc1Cl
InChIKey: SSGFIWUNXJVUJB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.57, ALogP 4.65, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Cc1ccc(-c2noc(CCCC(=O)N3CCOCC3)n2)cc1
InChIKey: YOBNCAHNTVQVJU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.37, ALogP 2.23, HBA 5, HBD 0, PSA 68.46, QED 0.85
Compound (SMILES): CCCN1CN=C(S)N(CCc2ccccc2)C1
InChIKey: ZRRZMBGGOZUYSG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.41, ALogP 2.46, HBA 3, HBD 1, PSA 18.84, QED 0.82
Compound (SMILES): O=C(C(NS(=O)(=O)c1cccs1)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: PVZJYXXPEOJTDW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 441.58, ALogP 3.12, HBA 5, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): Cc1ccc(NC(S)=NC2CCCCC2)cc1S(=O)(=O)N(C)C
InChIKey: PPYHEDHGZOLTTA-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 355.53, ALogP 3.28, HBA 3, HBD 2, PSA 61.77, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)cc1
InChIKey: AJYGDQBVBLISKM-NTEUORMPSA-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 436.45, ALogP 3.43, HBA 9, HBD 1, PSA 135.97, QED 0.26
Compound (SMILES): COC(=O)C1OC2(OC1C(=O)OC)c1ccccc1-c1ccccc12
InChIKey: ZMWYEJCWZYKYJY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.33, ALogP 2, HBA 6, HBD 0, PSA 71.06, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C(=S)N3CCCCC3)cc2)cc1
InChIKey: SSCLMXRTCHXNDU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.54, ALogP 3.57, HBA 5, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): O=C(CN1CCOCC1)NNc1nc(-c2ccccc2)c2cc(Br)ccc2n1
InChIKey: QJNOZHZYQOMYHW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 442.32, ALogP 2.83, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CSc1nc2ccc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)cc2s1
InChIKey: IAEZHPGUHJWCPP-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 396.5, ALogP 4.14, HBA 6, HBD 1, PSA 74.66, QED 0.67
Compound (SMILES): CCCc1cc(C(=O)N(C)CC(=O)Nc2ccc(OCC)c(OCC)c2)sc1C
InChIKey: NBFPGHKSWPSDFP-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35872 nM (pChEMBL 4.445000171661377)
Descriptors: MW 418.56, ALogP 4.52, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1nc(-c2ccc(Br)cc2)ns1
InChIKey: MYFTZVRCECJMJF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.32, ALogP 4.6, HBA 5, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2c1
InChIKey: XVTFECYYDKXFJQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 506.6, ALogP 3, HBA 7, HBD 1, PSA 104.71, QED 0.37
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)NCc1cccs1
InChIKey: CCTIAMURGIXPRT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.85, ALogP 4.42, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): O=S(=O)(O)c1ccc2c(/N=N\c3cccc4ccccc34)c(O)c(S(=O)(=O)O)cc2c1
InChIKey: AIOLRLMFOWGSPL-DQRAZIAOSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.47, ALogP 4.61, HBA 7, HBD 3, PSA 153.69, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2c3ccccc3S(=O)(=O)c3ccccc32)cc1
InChIKey: PYULIPMTCGQQGY-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 436.49, ALogP 3.79, HBA 6, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): CN(C)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)c3ccc(N)cc3)cc21.Cl
InChIKey: KHNZWGWQIVHEAU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.51, ALogP 3.85, HBA 4, HBD 2, PSA 78.67, QED 0.64
Compound (SMILES): COC(=O)c1ccccc1NC(=O)/C=C/c1ccco1
InChIKey: NFIURIJVCVTHSO-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.27, ALogP 2.72, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: KOZWREIVSBAOII-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 399.54, ALogP 4.57, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cccc(F)c4)C3)C2)c1
InChIKey: TZZNTKBNSQECDM-HSZRJFAPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 406.46, ALogP 3.86, HBA 3, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1
InChIKey: WWCWGRNTKZGCRT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.52, ALogP 2.92, HBA 6, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CC(=O)OC1CC(C)(C)N(OC(=O)CCCN2C(=O)c3ccccc3C2=O)C(C)(C)C1
InChIKey: OSGJNVRENNHKQW-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 430.5, ALogP 3.11, HBA 7, HBD 0, PSA 93.22, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: CPJLEFWHDGPJKX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.17, ALogP 3, HBA 5, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): CN(CC(=O)OCC(=O)Nc1cccnc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BXFUEOIUXDZTKA-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 432.29, ALogP 2.19, HBA 6, HBD 1, PSA 105.67, QED 0.53
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([C@@H](O)CNC(C)(C)C)c1
InChIKey: ANZXOIAKUNOVQU-HNNXBMFYSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.45, ALogP 2.23, HBA 6, HBD 2, PSA 91.34, QED 0.83
Compound (SMILES): COc1cc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(OC)c1OC
InChIKey: SMDPPMFMPBQMSR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.55, ALogP 4.57, HBA 7, HBD 1, PSA 99.13, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc2ccc3cccnc3c2[nH]1
InChIKey: OYXNOWAVLZZRGP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.3, ALogP 4.25, HBA 2, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2)sc2c1CCN(C)C2
InChIKey: MVSAADYNNLGYHB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.52, ALogP 3.94, HBA 5, HBD 2, PSA 53.93, QED 0.37
Compound (SMILES): COC(=O)C(NC(C)=O)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F
InChIKey: IXYQEUBKTJRCKI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.39, ALogP 1.71, HBA 6, HBD 3, PSA 110.52, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)c1cn(CC(=O)O)c2ccccc12
InChIKey: KWHJLJIDMPOHHZ-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 259.31, ALogP 2.95, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: PCFOMOHELILDPF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 532.05, ALogP 6.56, HBA 8, HBD 0, PSA 77.05, QED 0.23
Compound (SMILES): CC1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1
InChIKey: JEORQQLXFZZLLJ-VMPITWQZSA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 260.34, ALogP 3.34, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): CC1CN(C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC(C)O1
InChIKey: AJKSWRPZYOXMGP-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 388.53, ALogP 3.1, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCOc1ccc(Nc2nc(C)c(NC(=O)c3ccc(C)cc3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIKey: FMUBJPCZHLHGTG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 497.6, ALogP 6.63, HBA 7, HBD 3, PSA 97.4, QED 0.23
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)O[C@@H]5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-XKDVFYQDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(-c3cc(OC)ccc3OC)on2)c1C#N
InChIKey: DLBCPQCKNKEZMV-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 397.46, ALogP 4.42, HBA 7, HBD 1, PSA 97.38, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Br)c1)/C(=C\c1cccnc1)NC(=O)c1ccco1
InChIKey: AFVODXAPENRQCY-MHWRWJLKSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.24, ALogP 3.85, HBA 4, HBD 2, PSA 84.23, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2cnc(N3CCN(c4ccccc4)CC3)nc2C1
InChIKey: DHFRXSHKNFIRCL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.44, ALogP 2.96, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2csc(-c3ccccc3)c2C)cc1
InChIKey: UYSSOMCJJKEFHH-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 307.42, ALogP 5.28, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)s1
InChIKey: OLFZOSMPKJDFCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.45, ALogP 2.87, HBA 4, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): N#C/C(=C\c1ccccc1O)C(=O)Nc1cccnc1
InChIKey: XCZCHEOEDXRVDX-XYOKQWHBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.27, ALogP 2.33, HBA 4, HBD 2, PSA 86.01, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1
InChIKey: VSDOZKUBBYNSHF-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 452.29, ALogP 1.72, HBA 7, HBD 1, PSA 106.84, QED 0.59
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N3CC(C)CC(C)C3)o2)cc1C
InChIKey: LNRCGMWCCRVARC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.5, ALogP 3.95, HBA 5, HBD 0, PSA 59.23, QED 0.77
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)no1
InChIKey: UMRHLHSVTPHFPQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.3, ALogP 2.85, HBA 5, HBD 1, PSA 73.59, QED 0.94
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCC1)c1ccc(N(C)C)cc1
InChIKey: WVIBUSDBMIHQHI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3333 nM (pChEMBL 5.480000019073486)
Descriptors: MW 436.55, ALogP 4.49, HBA 6, HBD 0, PSA 55.15, QED 0.49
Compound (SMILES): COCCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: BHCAZDWLRGPAQA-BQYQJAHWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.3, ALogP 2.77, HBA 5, HBD 1, PSA 71.08, QED 0.82
Compound (SMILES): O=C(CCl)Nc1ccccc1C(=O)c1ccccc1
InChIKey: HIMNRRQRDQNAEN-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 273.72, ALogP 3.09, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): Cc1nc(C(=O)Nc2ccccc2)sc1C(=O)Nc1ccccc1
InChIKey: KHWJXMKDZLIGND-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 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CCN(CC)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O
InChIKey: WKCYAYZKLDSZKC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.69, ALogP 3.23, HBA 6, HBD 1, PSA 91.72, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)-c1cc(C)nn1C(c1ccc3c(c1)OCO3)N2
InChIKey: JLELGLQRUQDDHL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.36, ALogP 3.87, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): Cc1ccc(Nc2c(-c3ccco3)nc3nc(C)cc(C)n23)cc1
InChIKey: IAKQMODTLIFLCN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.38, ALogP 4.66, HBA 5, HBD 1, PSA 55.36, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1cccc2cccnc12
InChIKey: MGYIGSPQIHQSAA-VAWYXSNFSA-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 275.31, ALogP 3.85, HBA 3, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(Cc3ccc4nc(N5CCCCC5)cc(C)c4c3)cc12
InChIKey: XVAZCKPKEMTQDI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.66, ALogP 6.97, HBA 4, HBD 0, PSA 32.26, QED 0.33
Compound (SMILES): Cc1cc2oc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(C)c2cc1C
InChIKey: JVRTZMWOXKMABX-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 386.47, ALogP 2.98, HBA 4, HBD 2, PSA 102.4, QED 0.7
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2.O
InChIKey: PXGRMZYJAOQPNZ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccccc2)cc1
InChIKey: LARASQYZTMCTHB-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 426.58, ALogP 4.19, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): FC(F)Sc1ccc(NC(S)=NC2CCCC2)cc1
InChIKey: IPJIVSWPVAKUEK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 302.42, ALogP 4.64, HBA 2, HBD 2, PSA 24.39, QED 0.37
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIKey: ICFHGDDPNDHGAB-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.42, ALogP 3.91, HBA 6, HBD 1, PSA 81.43, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccco3)cc2s1
InChIKey: OWXSFACNCLLUKO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 423.52, ALogP 5.18, HBA 6, HBD 2, PSA 84.23, QED 0.42
Compound (SMILES): CCOC(=O)CNc1nc2ccccc2n2c(C)nnc12
InChIKey: ZODULXSYDSJPPU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.31, ALogP 1.56, HBA 7, HBD 1, PSA 81.41, QED 0.73
Compound (SMILES): Nc1ccc2nc(-c3ccc(O)cc3)sc2c1
InChIKey: YEVCXKRHVCSALM-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 242.3, ALogP 3.25, HBA 4, HBD 2, PSA 59.14, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)Nc3cc(C)on3)c(C)o2)cc1
InChIKey: TVXOGABGCACENH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 4.13, HBA 6, HBD 1, PSA 81.16, QED 0.71
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cccc(OC)c4OC)ccc3n2)CC1
InChIKey: XKABEZNWSNKCAL-FMIVXFBMSA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.58, ALogP 4.35, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): O=S(=O)(Nc1n[nH]c(SCc2ccc(Cl)cc2)n1)c1ccc(F)cc1
InChIKey: AVBUBXLCRJIBOT-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 398.87, ALogP 3.69, HBA 5, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1Br
InChIKey: HJFJCBBHALKYHB-FNORWQNLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.37, ALogP 4.7, HBA 6, HBD 2, PSA 76.39, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)c2c[nH]nc2-c2cc(Cl)ccc2O)cc1
InChIKey: JEMOKNWRGGZHTL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.76, ALogP 3.98, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1
InChIKey: HUGZHRITOGAUES-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 472.52, ALogP 2.36, HBA 7, HBD 2, PSA 145.67, QED 0.5
Compound (SMILES): CC(C)(C)[Si](OCC[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: SXADWRBTYKWPET-RWBYEFGYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 643.88
Compound (SMILES): Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1
InChIKey: ISKKHUSIKPRBKI-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 401.92, ALogP 3.71, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCc1ccco1
InChIKey: NFPWMFOKCHHHJH-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 343.81, ALogP 3.72, HBA 4, HBD 1, PSA 60.06, QED 0.77
Compound (SMILES): CCCCCCCCCCOC(=O)Cn1c(COc2cccc(OC)c2)[n+](C)c2ccccc21.[Cl-]
InChIKey: POMRPOHQRZDQEB-UHFFFAOYSA-M
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 467.63, ALogP 5.74, HBA 5, HBD 0, PSA 53.57, QED 0.16
Compound (SMILES): Cc1ccn2c(Nc3ccccc3C)c(-c3ccncc3)nc2c1
InChIKey: XVPREPSMZRTURU-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 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): CCOc1cc(CNCC(C)C)cc(Cl)c1OCc1ccccc1
InChIKey: VCFMSCYCPPBCCW-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 347.89, ALogP 5.06, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1
InChIKey: HCUCNRKKHBZIBP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  4285 nM (pChEMBL 5.368000030517578)
Descriptors: MW 416.53, ALogP 3.04, HBA 6, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): CCc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1
InChIKey: BPEYQIGDZDKSQE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 261.35, ALogP 2.65, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(OC)c2OC)c1=O
InChIKey: BXRBGOJTQNIZTB-JXMROGBWSA-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 404.26, ALogP 3.76, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)Oc2cc(OC(=O)N3CCOCC3)ccc21
InChIKey: MZDIPYDFGOOSTH-WQRHYEAKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.35, ALogP 3.27, HBA 5, HBD 0, PSA 65.07, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccco2)C1=O
InChIKey: CLGPSOLUJLXRCT-GZTJUZNOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.38, ALogP 3.77, HBA 5, HBD 0, PSA 59.75, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1)N1CCOCC1
InChIKey: AZQAZYFKYDDSGJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.58, ALogP 1.27, HBA 7, HBD 1, PSA 82.55, QED 0.63
Compound (SMILES): O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CCN(c2ccccc2)CC1
InChIKey: BWWWGDHMSLJEHB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.41, ALogP 4.07, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): O=C(C#Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: JODIUOIVYGKAJH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3618 nM (pChEMBL 5.440000057220459)
Descriptors: MW 251.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): COc1ccc2nc(O)c(CNc3cccc(C)c3)cc2c1
InChIKey: JHPWKJXYSKRTOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.35, ALogP 3.87, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): COc1ccc(OC)c(C2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)c1
InChIKey: GQXPISYBJOLKKZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.36, ALogP 3.45, HBA 7, HBD 1, PSA 78.74, QED 0.9
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)Nc1ccccc1
InChIKey: VPSVJLJRICXYCN-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 366.44, ALogP 5.24, HBA 4, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): Cc1cc2cc(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(O)nc2cc1C
InChIKey: IUPBQNFCRDZGMN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.56, ALogP 4.74, HBA 7, HBD 1, PSA 79.96, QED 0.41
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)cc1
InChIKey: WFMYJTVBTDDCOW-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 404.49, ALogP 2.43, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Cc1ccn2cc(CSc3ccccc3N)nc2c1
InChIKey: NQKWSEYPMQDGSE-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.37, ALogP 3.52, HBA 4, HBD 1, PSA 43.32, QED 0.58