lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1
InChIKey: QRJYXNJLEQYNIC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.86, ALogP 2.9, HBA 3, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C2CCCCC2)cc1Cl.O=C(O)C(=O)O
InChIKey: KEADEIFJWJQALR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 294.83, ALogP 3.85, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncs2)c1
InChIKey: RWWXDWKIUGHASV-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 469.01, ALogP 4.14, HBA 7, HBD 1, PSA 92.26, QED 0.5
Compound (SMILES): CC(Nc1nc(N2CCN(CCO)CC2)nc2ccccc12)c1ccccc1
InChIKey: IRFLIWQODBUWBU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.49, ALogP 2.92, HBA 6, HBD 2, PSA 64.52, QED 0.69
Compound (SMILES): CCCCCCCN1C2=NCCCN2c2ccccc21.Cl
InChIKey: WYANAQQXFZXUQT-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 271.41, ALogP 4.04, HBA 3, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccccc3)CC2)c1
InChIKey: BKBUVGGPIYGFHW-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 413.5, ALogP 2.78, HBA 6, HBD 1, PSA 71.11, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccc(Cl)cc2)s1
InChIKey: PTGXJDXTNIYFKM-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 491.44, ALogP 4.69, HBA 7, HBD 1, PSA 93.2, QED 0.52
Compound (SMILES): Cc1cc(C(=O)NN=C(S)NCc2ccco2)nn1C
InChIKey: IGPMLKRJYJXQPV-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 = 7882.6 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.35, ALogP 1.04, HBA 5, HBD 3, PSA 84.45, QED 0.34
Compound (SMILES): O=c1c(-c2ccccc2Cl)coc2c(CN3CCCCC3)c(O)ccc12
InChIKey: JANOYIURUBBYQI-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 369.85, ALogP 4.8, HBA 4, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): CCOc1cc(CO)c(Br)cc1OCC(=O)O
InChIKey: HXTJKFGWUCMBNE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 305.12, ALogP 1.8, HBA 4, HBD 2, PSA 75.99, QED 0.84
Compound (SMILES): COc1cc(CN2CCN(CCCSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc(OC)c1OC
InChIKey: CDDKJNLKHBPGAJ-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 544.8, ALogP 6.31, HBA 7, HBD 1, PSA 54.4, QED 0.28
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCc1ccco1
InChIKey: HFBJETZZTIZXTB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.91, ALogP 2.58, HBA 6, HBD 1, PSA 105.92, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2Cc2ccc3ccccc3c2)n(C)c1=O
InChIKey: JJKLBBMGOWZPLO-UHFFFAOYSA-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 399.25, ALogP 2.4, HBA 6, HBD 0, PSA 61.82, QED 0.49
Compound (SMILES): Cc1n[nH]c(SCC(=O)N2CCCCC2)c1[N+](=O)[O-]
InChIKey: PSIFGWHKCDIUAC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.34, ALogP 1.73, HBA 5, HBD 1, PSA 92.13, QED 0.52
Compound (SMILES): O=C(NCc1ccco1)C(c1cccs1)N(C(=O)C1COc2ccccc2O1)c1cccc(O)c1
InChIKey: ABASPDXXGVZLIQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.54, ALogP 4.28, HBA 7, HBD 2, PSA 101.24, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCc1ccc(OC)c(OC)c1)cn2C
InChIKey: PHJVOFNUVWQUFG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 501.61, ALogP 2.56, HBA 7, HBD 1, PSA 106.94, QED 0.46
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F
InChIKey: KQIOBLMYIDDFCJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 512.51, ALogP 5.8, HBA 6, HBD 2, PSA 76.77, QED 0.33
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc12
InChIKey: JRNONLAKPGBAKW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.39, ALogP 2.76, HBA 5, HBD 1, PSA 93.45, QED 0.73
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: JGDJMOXCCPDWPN-LZCJLJQNSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 293.26, ALogP 0.67, HBA 6, HBD 2, PSA 102.73, QED 0.36
Compound (SMILES): CCn1c(=O)c2cc(C(=O)NCCCN3CCC(C)CC3)sc2c2ccccc21
InChIKey: ZKASZIKRZDGTCO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.57, ALogP 4.09, HBA 5, HBD 1, PSA 54.34, QED 0.62
Compound (SMILES): O=C1C(=C2CCCCC2)SC(=S)N1Cc1ccco1
InChIKey: OTXFECIOZJYCLR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.41, ALogP 3.86, HBA 4, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): CCC(C)c1ccc(OCC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PZCMOJMMZICNLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.8, ALogP 4.27, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.O.[Cl-]
InChIKey: FJIKEFFDENQLIH-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.42, ALogP 4.07, HBA 4, HBD 0, PSA 41.02, QED 0.31
Compound (SMILES): COc1ccc(-n2nnnc2-c2cnc3cc4c(cc3c2C)OCO4)cc1
InChIKey: IXUNCMYYEYKHTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.36, ALogP 2.92, HBA 8, HBD 0, PSA 84.18, QED 0.55
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1
InChIKey: ZGAYZRIYLMXROT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.4, ALogP 4.22, HBA 8, HBD 1, PSA 142.43, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2Cl)cc1C
InChIKey: FHCFEYWCQRQPFL-XNTDXEJSSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.78, ALogP 4.5, HBA 2, HBD 1, PSA 52.89, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4c(C)cc(C)cc4C)c3=O)cc2)cc1
InChIKey: DBDRUJLEXAFIDH-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 574.68, ALogP 5.01, HBA 6, HBD 2, PSA 102.2, QED 0.27
Compound (SMILES): CCOC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: JTFKMROFPJMURU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.46, ALogP 3.6, HBA 7, HBD 1, PSA 78.79, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1
InChIKey: SWLNPFSZEOGCNI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.51, ALogP 2.31, HBA 7, HBD 0, PSA 65.06, QED 0.46
Compound (SMILES): Cc1ccccc1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: STNGDXRUDBYFGE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.3, ALogP 1.81, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4cccc(Cl)c4)cc23)c1
InChIKey: UOHKIMVQPLBPJL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.86, ALogP 5.87, HBA 3, HBD 1, PSA 37.81, QED 0.49
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: SRYDGBDFOYHQSW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.54, ALogP 4.35, HBA 3, HBD 0, PSA 28.48, QED 0.65
Compound (SMILES): N#Cc1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCCC2
InChIKey: BJRKVCNTDTWVOA-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 358.46, ALogP 3.88, HBA 4, HBD 2, PSA 90.19, QED 0.8
Compound (SMILES): O=C1C2=CC[C@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]3[C@@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: ANJCMWBNMKERRV-VCKWYOSGSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.42, ALogP 2.24, HBA 6, HBD 1, PSA 96.44, QED 0.61
Compound (SMILES): CC(C)CS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1
InChIKey: XHJQMCVZDCXPEX-JJJWLNEWSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 486.53, ALogP 3.15, HBA 9, HBD 1, PSA 142.46, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: KSJAIARYCHJZFF-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 477.54, ALogP 3.86, HBA 6, HBD 1, PSA 63.27, QED 0.56
Compound (SMILES): CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2Cl)o1
InChIKey: WZTWKKZBWRGELO-YRNVUSSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.23, ALogP 5.26, HBA 3, HBD 1, PSA 66.03, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(SCC(=O)c1ccco1)n2CC
InChIKey: MKMKYIKYAGSXDJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.42, ALogP 3.8, HBA 7, HBD 0, PSA 74.33, QED 0.36
Compound (SMILES): CC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1ccc(N(C)C)cc1
InChIKey: ZWIFWWZXULZSPI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.41, ALogP 1.97, HBA 5, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1C
InChIKey: SDWBZYNOXKCQIP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.5, ALogP 4.35, HBA 6, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CS(=O)(=O)c1ccccc1
InChIKey: TVXDJTBGTZXIKI-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  9387 nM (pChEMBL 5.0269999504089355)
Descriptors: MW 323.8, ALogP 3.06, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): O=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C\NN1CCCCC1c1cccnc1
InChIKey: JMHSEWVRMMTIMI-SILNSSARSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 441.49, ALogP 3.43, HBA 6, HBD 2, PSA 94.64, QED 0.48
Compound (SMILES): CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccccc1
InChIKey: OVSLNAOEBVZEQQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.22, ALogP 4.07, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): Cc1cc(C)nc(NC2=NC(=O)CC(C(=O)O)N2c2ccc(Cl)cc2)n1
InChIKey: IILKPIHXGVQMCR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 373.8, ALogP 2.4, HBA 6, HBD 2, PSA 107.78, QED 0.85
Compound (SMILES): C[C@@]1([C@@H](NC(=O)c2cccs2)c2ccc(-c3ccccc3)cc2)C[C@H]1C1CCCCC1
InChIKey: CSVWAUMVMIFHBS-GYGTVUFYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.63, ALogP 7.49, HBA 2, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: UQNYHIQFQPYSAT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.99, ALogP 5.14, HBA 7, HBD 1, PSA 94.05, QED 0.17
Compound (SMILES): Cc1ccc(OCCOCCn2ccnc2)c(Br)c1
InChIKey: KVIGECCKMZMBIP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 325.21, ALogP 3.05, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)N[C@@H](CO)Cc2ccccc2)cc1
InChIKey: VPJVGGBYUIQWFV-DRENCODWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 544.65, ALogP 4.74, HBA 6, HBD 3, PSA 113.96, QED 0.22
Compound (SMILES): O=S(=O)(Nc1cc(O)nc(SCc2c(Cl)cccc2Cl)n1)c1ccccc1
InChIKey: FBUQOHSYTGRQIC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.35, ALogP 4.58, HBA 6, HBD 2, PSA 92.18, QED 0.43
Compound (SMILES): CCOC(=O)C(C)Sc1ccc2nnc(CCNS(=O)(=O)c3ccc(C)cc3)n2n1
InChIKey: FSAFOEOMQNTZAU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.56, ALogP 2, HBA 9, HBD 1, PSA 115.55, QED 0.39
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2c(c1=O)SC(C)C2
InChIKey: KKZLEXSDWASNTK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.57, ALogP 3.64, HBA 8, HBD 1, PSA 76.88, QED 0.5
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCN1CCCC1
InChIKey: UFZDEYQYCKSBKU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.38, ALogP 2.15, HBA 4, HBD 1, PSA 41.03, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(OC)cc1
InChIKey: IEDLQQUDUADEEG-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 380.44, ALogP 3.8, HBA 4, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): Nc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1
InChIKey: IQVYAJWAUYGRPF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.36, ALogP -0.88, HBA 7, HBD 5, PSA 155.31, QED 0.27
Compound (SMILES): CSc1nc2nc3c(c(O)n2n1)CN(Cc1ccccc1)CC3
InChIKey: LJTDWXNIVIYEKN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 327.41, ALogP 2.11, HBA 7, HBD 1, PSA 66.55, QED 0.74
Compound (SMILES): Cc1oc2nc(SCC(=O)N3CCCCC3)nc(N)c2c1C
InChIKey: LFGRSMLPPOMTIY-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 320.42, ALogP 2.53, HBA 6, HBD 1, PSA 85.25, QED 0.69
Compound (SMILES): O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NC(Cc1ccc(Cl)cc1)C(=O)O
InChIKey: RNKSTJPKXBWOCP-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 451.86, ALogP 3.79, HBA 5, HBD 2, PSA 105.84, QED 0.33
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: YEQKDLXOCJWNLO-QBSLILQRSA-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 556.63, ALogP 1, HBA 11, HBD 3, PSA 162.21, QED 0.15
Compound (SMILES): O=C(NCc1cccnc1)C(=O)NCC1OCCN1S(=O)(=O)c1cc(F)ccc1F
InChIKey: DVIXQXKYKFFAIH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 440.43, ALogP 0.14, HBA 6, HBD 2, PSA 117.7, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2
InChIKey: WKJMLQSELLZYCX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.34, ALogP 4.13, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(-c2csc(N)n2)cc1
InChIKey: YPVVEXKDPBRGIK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 206.27, ALogP 2.4, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): Cc1nnsc1NC(=O)OCC(C)(C)C
InChIKey: JFNRLYRLHGMVHS-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 229.31, ALogP 2.44, HBA 5, HBD 1, PSA 64.11, QED 0.85
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(O)c4c(-c5cccs5)csc4n3)CC2)cc1
InChIKey: LJNZQUQHPIUGLA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 438.58, ALogP 4.46, HBA 8, HBD 1, PSA 61.72, QED 0.5
Compound (SMILES): CCOC(=O)Cc1cc(O)nc(N=C(NC(=O)c2ccccc2)Nc2ccccc2C(F)(F)F)n1
InChIKey: IAYXLQBJQZLEDO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 487.44, ALogP 3.84, HBA 7, HBD 3, PSA 125.8, QED 0.27
Compound (SMILES): COc1ccc(OC)c(-n2c(CN3CCC(C(N)=O)CC3)nc3ccccc3c2=O)c1
InChIKey: XLJOAOAGOKRFHS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.49, ALogP 2.1, HBA 7, HBD 1, PSA 99.68, QED 0.65
Compound (SMILES): Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)NC1CCCCC1
InChIKey: MWXUXIYALDWRST-ATVHPVEESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.43, ALogP 1.97, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCSCC2)cc1
InChIKey: IRHIMRCEUXJBGP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 224.28, ALogP 2.15, HBA 4, HBD 0, PSA 46.38, QED 0.57
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C1N=C(N)N=C2Oc3ccccc3N21
InChIKey: HAVTXXLROYGERX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.34, ALogP 0.64, HBA 9, HBD 1, PSA 115.81, QED 0.61
Compound (SMILES): Cn1cc(SCC(=O)Nc2nc3ccccc3s2)c2ccccc21
InChIKey: KJAVGSDETZPQRK-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 353.47, ALogP 4.52, HBA 5, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)NCc2cc(OC)cc(OC)c2)C1=O
InChIKey: AHTJFPVCZKLMIE-RVDMUPIBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.38, ALogP 1.33, HBA 6, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): CN(C)CCn1cnc2c(c1=N)C(c1ccccc1)c1ccc3ccccc3c1O2
InChIKey: JMVPGTMDXJCBNX-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 23560 nM (pChEMBL 4.630000114440918)
Descriptors: MW 396.49, ALogP 4.36, HBA 5, HBD 1, PSA 54.14, QED 0.49
Compound (SMILES): COC(=O)c1c(-c2ccco2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: YAWARYLQJLDONP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.4, ALogP 3.4, HBA 6, HBD 2, PSA 105.84, QED 0.61
Compound (SMILES): c1ccc2c(c1)ncc1cccn12
InChIKey: IEOUSWADWJLLCH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 168.2, ALogP 2.49, HBA 2, HBD 0, PSA 17.3, QED 0.5
Compound (SMILES): CCc1c(C)sc(NC(=O)c2ccc(Br)o2)c1C(=O)OC
InChIKey: PFOPJSHDMUTJTQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.24, ALogP 4.01, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(C[n+]1cccc2ccccc21)c1ccc(Cl)cc1.[Br-]
InChIKey: QJQYAXKWEUYAAU-UHFFFAOYSA-M
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 282.75, ALogP 3.66, HBA 1, HBD 0, PSA 20.95, QED 0.53
Compound (SMILES): O=C(CSc1nnc(NC(=O)NC2CCCCC2)s1)Nc1ccccc1F
InChIKey: XHQXRFQRPXYKEK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.51, ALogP 3.86, HBA 6, HBD 3, PSA 96.01, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)[n+]1ccn(C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: DFZDNAZORQUWPQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 509.48
Compound (SMILES): O=C(OCc1ccccc1)C1=[N+]([O-])OC(C(=O)OCc2ccccc2)C1c1c[nH]c2ccccc12
InChIKey: SHWDCEJAWMZCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 470.48, ALogP 4, HBA 6, HBD 1, PSA 103.69, QED 0.32
Compound (SMILES): CC1CCC(NC(=O)Nc2cccs2)CC1
InChIKey: PFOMDBZNKKCBOT-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 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 238.36, ALogP 3.45, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cc1c(C(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)oc2ccccc12
InChIKey: MKSFSVQOANECAL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.5, ALogP 4.63, HBA 4, HBD 0, PSA 45.92, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(C(=O)NN=C(S)NCC3CCCO3)csc2C)cc1
InChIKey: CUEBHVUXWKGNRQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.55, ALogP 3.73, HBA 4, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): COc1ccc(CC(C)Nc2ccccc2F)cc1
InChIKey: JTQMBXAASJHVCG-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 259.32, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)Nc1ncccc1O
InChIKey: APBJBIWSEJIBCC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.31, ALogP 2.84, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): Cn1c(O)c(N=Nc2ccc(F)cc2)c2ccccc21
InChIKey: QPLYNIJBFPVJLE-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 269.28, ALogP 4.44, HBA 4, HBD 1, PSA 49.88, QED 0.69
Compound (SMILES): O=C(OCCCN1CCCC1)C1(c2ccccc2)CCCC1
InChIKey: QUHQDIBTGMUZLX-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 301.43, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Cc1csc(N2CCN(c3cc4c(cc3Cl)nc(-c3ccncc3)n4CCCN3CCCC3)CC2)n1
InChIKey: TVWVLPJZWMVIIW-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 522.12, ALogP 5.33, HBA 8, HBD 0, PSA 53.32, QED 0.33
Compound (SMILES): CCn1c(NCCc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MQDBAWVJKJZWJE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.44, ALogP 1.13, HBA 9, HBD 1, PSA 92.31, QED 0.65
Compound (SMILES): C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: ZDHGJHRONIXYAM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 278.4, ALogP 3.19, HBA 4, HBD 1, PSA 37.79, QED 0.68
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(F)cc2F)CC(=O)N1
InChIKey: LOAXUQYTDAJJHD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.35, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: ILPVZSKYYWCVLC-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 395.44, ALogP 3.67, HBA 5, HBD 3, PSA 92.6, QED 0.57
Compound (SMILES): COc1ccc2nc(N=C(N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1
InChIKey: WJQXDJOQRUXEJH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 456.53, ALogP 4.91, HBA 6, HBD 2, PSA 105.73, QED 0.33