lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)cc1
InChIKey: LJUFIRUNQMQOIL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.46, ALogP 4.49, HBA 5, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(C)cc2)cc1
InChIKey: ZDNGNMFELHFCKI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.48, ALogP 5, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): CN(C)C(CNC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccco1
InChIKey: KPKHSLOQTVJGMS-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.85, ALogP 2.47, HBA 4, HBD 2, PSA 74.58, QED 0.76
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c1CCN(C(C)C)C2
InChIKey: LEBILJQCHCGVBU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 547.74, ALogP 4.9, HBA 7, HBD 1, PSA 96.02, QED 0.47
Compound (SMILES): CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(O)cc2)C(=O)C1=O.O.O
InChIKey: OMYIZCZQILAOGB-OSZMYQJASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): COc1cccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)c1
InChIKey: CNJFXVRRFAVQSB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 444.92, ALogP 5.63, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3nc(C)c4sc5ccccc5c4c3=O)CC2)c1C
InChIKey: NBVGIDVFYLVSLQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.58, ALogP 3.89, HBA 6, HBD 0, PSA 58.44, QED 0.48
Compound (SMILES): COc1ccc(-n2cc(C(=O)Nc3ccccc3C#N)c3ccccc3c2=O)cc1
InChIKey: FQDDFKDFZDPQTD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.42, ALogP 4.12, HBA 5, HBD 1, PSA 84.12, QED 0.56
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cnn(-c3cccc(C)c3)c2-n2cccc2)c1
InChIKey: QKGROEIKFANSOP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.44, ALogP 4.43, HBA 5, HBD 1, PSA 68.92, QED 0.52
Compound (SMILES): CCCOc1ccc(CN(C(=O)c2nc(SC(C)C)ncc2Cl)C2CCS(=O)(=O)C2)cc1
InChIKey: ZHJCVVNPJLYNSV-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 498.07, ALogP 4.25, HBA 7, HBD 0, PSA 89.46, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)C(C)Oc1ccc(Cl)cc1Cl
InChIKey: GVFHUCBBNAKFAY-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 457.31, ALogP 6.22, HBA 5, HBD 1, PSA 73.59, QED 0.37
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4csnn4)CC3)C2)cc1
InChIKey: GYAVXBCNMOUNJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.51, ALogP 2.93, HBA 6, HBD 0, PSA 73.12, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cc2noc3ccccc23)c1
InChIKey: IFQXLCASUJRBDH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.33, ALogP 3.63, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): Cc1ccc(C)c(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)c1
InChIKey: HISNWDUXTRMOAF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.31, ALogP 6.42, HBA 3, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): CC1=C2CCC3C4CCC(=O)[C@@]4(C)CCC3[C@]2(C)CCC1=O
InChIKey: ISMVMNHPEDSOTR-ISSZUWQMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.44, ALogP 4.48, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIKey: ARFLGFSYIXXGDL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.96, ALogP 4.95, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(C)o3)c2)CC1
InChIKey: KKPTUHZVYVIWBK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 419.5, ALogP 1.71, HBA 5, HBD 0, PSA 91.14, QED 0.74
Compound (SMILES): COc1cc(NC(=O)Cn2nc(-c3ccc(C)c(C)c3)ccc2=O)cc(OC)c1
InChIKey: FNIBOXAKHXTHSJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.44, ALogP 3.18, HBA 6, HBD 1, PSA 82.45, QED 0.7
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)c(C)c1
InChIKey: IKGASQIHTDPHMK-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 441.53, ALogP 3.97, HBA 5, HBD 1, PSA 73.1, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)c2c(C)nn(-c3cccc(F)c3)c2n1
InChIKey: RFYBJGXXJSAWDG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.5, ALogP 4.14, HBA 5, HBD 0, PSA 54.26, QED 0.49
Compound (SMILES): COc1ccccc1CNc1nc(-c2cccc(C#N)c2)nc2ccccc12
InChIKey: YADHTNSZCUWXNP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.42, ALogP 4.79, HBA 5, HBD 1, PSA 70.83, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: IDUBOPZDRZZEQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): Cc1ccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)n2)cc1
InChIKey: FNWNOBMWRFYPCT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.52, ALogP 4.71, HBA 5, HBD 0, PSA 76.3, QED 0.57
Compound (SMILES): Cc1cc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2c1
InChIKey: QHKOILICDZBZCE-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 431.54, ALogP 3.19, HBA 6, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): CCOc1cccc(CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2)c1OCC
InChIKey: YSMFDNBSJOHMGB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 484.6, ALogP 5.69, HBA 4, HBD 1, PSA 63.79, QED 0.35
Compound (SMILES): CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)C/C=C\[C@H]1C)O2
InChIKey: MSXOTBYEAAYXMV-WOQVZJPPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.46, ALogP 1.95, HBA 7, HBD 1, PSA 91.29, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)nc1
InChIKey: MFOUKHPXKUEIGG-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 81681 nM (pChEMBL 4.090000152587891)
Descriptors: MW 270.29, ALogP 2.41, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): N#Cc1ccccc1-c1ccc2ncnc(NC3CC3)c2c1
InChIKey: UJRIYRSTERRNNC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.34, ALogP 3.74, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccc(OC)cc4)nnc3c3ccccc23)cc1
InChIKey: GHJAVZKBOJMEHR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.42, ALogP 4.63, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): Cc1nc(/N=N\c2ccc(C(=O)[O-])cc2)c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+]
InChIKey: VCUDBCPCDKEAKO-IJRZPAASSA-K
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.26, ALogP 2.63, HBA 8, HBD 4, PSA 178.97, QED 0.31
Compound (SMILES): N[C@H](CS(=O)O)C(=O)O
InChIKey: ADVPTQAUNPRNPO-UWTATZPHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 153.16, ALogP -1.38, HBA 3, HBD 3, PSA 100.62, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1Cl
InChIKey: VOJQHQXZQDUOOC-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 477.97, ALogP 4.4, HBA 6, HBD 1, PSA 101.74, QED 0.54
Compound (SMILES): O=C(CSc1ccccc1)NCc1ccc2c(c1)CCN2C(=O)c1ccc(Cl)cc1
InChIKey: HNCXBUUZBLBWLJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.96, ALogP 4.95, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): COc1cccc(CNc2nc3ccccc3c3nc(-c4cccc(C)c4)nn23)c1
InChIKey: WZQDARAAIXYFBA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.47, ALogP 4.87, HBA 6, HBD 1, PSA 64.34, QED 0.46
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1c(Cl)cccc1Cl
InChIKey: SHHWMTPIDZITRV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7850 nM (pChEMBL 5.105000019073486)
Descriptors: MW 454.27, ALogP 3.53, HBA 7, HBD 1, PSA 111.01, QED 0.4
Compound (SMILES): O=C(CC1OC(=O)c2ccccc21)Nc1cc(Cl)ccc1N1CCCC1
InChIKey: ZZVBYNZAKJETTH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.84, ALogP 4.18, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCc1ccc(OCCNc2cc(N3CCNC(C)C3)ccc2[N+](=O)[O-])cc1
InChIKey: DUCMTCXRNAFIQO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  37386 nM (pChEMBL 4.427000045776367)
Descriptors: MW 384.48, ALogP 3.45, HBA 6, HBD 2, PSA 79.67, QED 0.41
Compound (SMILES): Cc1ccc(OCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)cc1
InChIKey: YMBZFKXYDBFYTC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 405.54, ALogP 4.66, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): CC(=O)OC1CC2C(C)(C)C(O)CC(O)[C@@]2(C)C2CC[C@@]3(C)C(=CC(=O)OC3c3ccoc3)[C@]12C
InChIKey: UWNQSONNONTGTF-BXYGWGMASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.61, ALogP 4.34, HBA 7, HBD 2, PSA 106.2, QED 0.6
Compound (SMILES): O=C(NCc1ccccc1F)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: YIKXVQNNOQSOIP-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 385.47, ALogP 3, HBA 6, HBD 1, PSA 63.05, QED 0.73
Compound (SMILES): CCc1ccccc1NC(=O)Cn1cc(C(=O)c2ccncc2)c(=O)c2cc(C)ccc21
InChIKey: KMIIPEWDFKUGJV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 425.49, ALogP 4.14, HBA 5, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): CCc1ccccc1NC(=O)Cn1c(=O)n(CC(=O)NCCc2ccccc2)c(=O)c2ccccc21
InChIKey: UMIRWSGBYCBSIV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.56, ALogP 2.72, HBA 6, HBD 2, PSA 102.2, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCNCC3)C2)cc1
InChIKey: UHACWOONSOBPOS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.41, ALogP 2.69, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(F)cc1
InChIKey: NJHKNUAYXSVBMX-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 471.6, ALogP 4, HBA 6, HBD 2, PSA 88.91, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2
InChIKey: MHWVFXGHFJERMK-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 566.68, ALogP 4.32, HBA 7, HBD 0, PSA 94.61, QED 0.38
Compound (SMILES): COc1cc(-c2c(-c3ccc4c(c3)OCO4)noc2C)ccc1F
InChIKey: MEJIMEZUTJVUFR-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71443 nM (pChEMBL 4.145999908447266)
Descriptors: MW 327.31, ALogP 4.19, HBA 5, HBD 0, PSA 53.72, QED 0.72
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1
InChIKey: LOXJTLAHTFKABP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.52, ALogP 2.68, HBA 9, HBD 1, PSA 111.89, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(-n2c(N)c(C(=O)OC)c3nc4ccccc4nc32)cc1
InChIKey: GMKQWSAIFHOHAI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.4, ALogP 3.12, HBA 8, HBD 1, PSA 109.33, QED 0.53
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)c1C#N
InChIKey: FIJXAHJKKFLVSL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.35, ALogP 4.43, HBA 5, HBD 0, PSA 62.98, QED 0.43
Compound (SMILES): CCCCOC(=O)c1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIKey: SHOVCPNCFKTRDV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.35, ALogP 3.05, HBA 6, HBD 2, PSA 92.79, QED 0.54
Compound (SMILES): Cc1[nH]c2ccccc2c1SCCNC(=O)c1ccc(F)cc1
InChIKey: FBTZPPXRQYQKPC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.41, ALogP 4.14, HBA 2, HBD 2, PSA 44.89, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nnc(C)n2c1cc1occc12
InChIKey: FKZKGUANMFXHRZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.86, ALogP 4.18, HBA 7, HBD 1, PSA 81.66, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(-n4c(=S)[nH]c5ccccc5c4=O)cc3)CC2)cc1
InChIKey: GAXFBFZMUDCCOO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT3 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 920 (Primary screen (STAT1, 1X%INH)), 1310 (Counterscreen (STAT3, 3X%INH)), 1263 (Confirmation screen (STAT1, 3X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1396 (Dose Response (STAT3, 3XIC50))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 472.57, ALogP 4.02, HBA 6, HBD 1, PSA 70.57, QED 0.45
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: JMWHADKANZJYGU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.48, ALogP 3.11, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): COc1cc(C2NC(N)=Nc3nc4ccccc4n32)ccc1OCC(=O)O
InChIKey: ZFMOTJKSLWNEAE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.37, ALogP 1.6, HBA 8, HBD 3, PSA 123.99, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)c2ccoc2C)ccc1Br
InChIKey: NZPZCLMLWFIADX-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 294.15, ALogP 3.91, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)NCC(c1ccc(N(C)C)cc1)N1CCc2ccccc21
InChIKey: QEZFYXHNZGPMBC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.62, ALogP 4.15, HBA 5, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CC(=O)c1ccc2oc3ccccc3c(=O)c2c1
InChIKey: AFIDDEUBFNDBGR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 238.24, ALogP 3.15, HBA 3, HBD 0, PSA 47.28, QED 0.48
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)c4oc5ccccc5c4C)ccc3Cl)nc2c1
InChIKey: ZOHKRNLJGRLYRJ-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 416.86, ALogP 6.76, HBA 4, HBD 1, PSA 68.27, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc1
InChIKey: UQRWQQYZTSECPU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 428.54, ALogP 4.12, HBA 8, HBD 1, PSA 94.07, QED 0.45
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3cc4c(cc32)OCO4)cc1
InChIKey: DGKUENABKPOMLS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.51, ALogP 4.01, HBA 8, HBD 1, PSA 105.09, QED 0.36
Compound (SMILES): COC(=O)c1c(NC(=O)COc2cc(C)c(Cl)c(C)c2)sc2c1CCCC2
InChIKey: YMOPLZVRAPVTJD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.92, ALogP 4.7, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): CC[C@@]1(c2cccc(C)c2)C(=O)N(C(=O)OC)N1C(=O)OC
InChIKey: HBHURSUORSLAHL-OAHLLOKOSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.32, ALogP 2.19, HBA 5, HBD 0, PSA 76.15, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1cccs1
InChIKey: MCMNCKMDUDICKW-VMPITWQZSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 230.29, ALogP 3.35, HBA 3, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CCCS(=O)(=O)c1c(Nc2ccccc2C)sc(C(=O)c2ccccc2)c1N
InChIKey: BKZGIOPTRUSEJF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.55, ALogP 4.8, HBA 6, HBD 2, PSA 89.26, QED 0.54
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: HVBASFFRDILBOY-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 343.39, ALogP 2.91, HBA 6, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C(Cc1ccccc1)n1cccc1
InChIKey: FKTRHCIEGKRZSE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.81, ALogP 4.56, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cc2c(C(=O)O)n(C)c3ccc(C)cc23)c1
InChIKey: WSCDNGDIHQWBQO-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 382.42, ALogP 3.38, HBA 5, HBD 2, PSA 89.79, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(CC1)CCN(C(=O)c1ccco1)CC2
InChIKey: KWQNASYEZPEFCL-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.45, ALogP 3.83, HBA 3, HBD 1, PSA 65.79, QED 0.88
Compound (SMILES): Cc1cccc(S(=O)(=O)c2cn(C)c3cc(N4CCN(c5ccccc5)CC4)c(F)cc3c2=O)c1
InChIKey: KMMIKZMEWFRSKX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 491.59, ALogP 4.15, HBA 6, HBD 0, PSA 62.62, QED 0.43
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)[nH]c2c1
InChIKey: JIFVRLNIFMLFIB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 527.02, ALogP 3.35, HBA 7, HBD 1, PSA 104.71, QED 0.36
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1
InChIKey: TVGPEOCEISAFSF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.26, ALogP 5.52, HBA 5, HBD 2, PSA 84.59, QED 0.44
Compound (SMILES): COc1cccc(Cn2nnc(C(=O)Nc3cc(C)ccc3C)c2N)c1
InChIKey: ZEXCORULIOCLPE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.41, ALogP 2.79, HBA 6, HBD 2, PSA 95.06, QED 0.74
Compound (SMILES): CC1CCCCN1C(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S+]2[O-]
InChIKey: CZUWJQWIWDTWJG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 493.03, ALogP 5.68, HBA 3, HBD 0, PSA 63.68, QED 0.44
Compound (SMILES): CC(=O)OC1CC[C@]2(C)C(CC(OC(C)=O)[C@@]3(C)C4=CC(=O)OC(c5ccoc5)[C@]4(C)CCC23)C1(C)C
InChIKey: HNFPPWVGLWDXQQ-RVSBZHOXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.64, ALogP 5.94, HBA 7, HBD 0, PSA 92.04, QED 0.37
Compound (SMILES): Cc1ccc(C)c(Nc2nn3c(=O)c4cc5c(cc4nc3s2)OCO5)c1
InChIKey: WNJXNKMEKULLLV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 3.39, HBA 8, HBD 1, PSA 77.75, QED 0.59
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)Nc3ccccc3OC)cc21
InChIKey: DITXLLKIKIZJQD-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 419.51, ALogP 5.47, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): COc1cc2oc(-c3ccccc3)cc(=O)c2cc1OC
InChIKey: XZRIVAKQBKTLEQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): Clc1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CEEGXFKNMNNGRZ-UHFFFAOYSA-M
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89180 nM (pChEMBL 4.050000190734863)
Descriptors: MW 432.97, ALogP 7.68, HBA 0, HBD 0, PSA 3.88, QED 0.25
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4cccc(C)c4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: IUKRUSAUJNTLNC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 12241.1 nM (pChEMBL 4.909999847412109)
Descriptors: MW 445.52, ALogP 6.11, HBA 5, HBD 1, PSA 60.13, QED 0.36
Compound (SMILES): CCC(Sc1nc2c(sc3ccccc32)c(=O)n1CCc1ccc(OC)c(OC)c1)C(=O)N(CC)CC
InChIKey: FCSJPWHJMZRPKJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 539.72, ALogP 5.61, HBA 8, HBD 0, PSA 73.66, QED 0.18
Compound (SMILES): Cc1ccc2ncc(C(=O)c3ccc(C)c(C)c3)c(S(=O)(=O)c3ccc(F)cc3)c2c1
InChIKey: UDFGCOXANHGKMS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.5, ALogP 5.36, HBA 4, HBD 0, PSA 64.1, QED 0.32
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3c(C)cc(C)cc3C)c2=O)cc1OC
InChIKey: RJAAARZZJXBHKD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 586.69, ALogP 3.88, HBA 8, HBD 2, PSA 120.66, QED 0.26