lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCN(C(=O)CSc2c3c(nc4ccc(Cl)cc24)CCCC3)CC1
InChIKey: YEMWPGBNPZKLSH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.96, ALogP 5.12, HBA 3, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(Oc4ccccc4)nc32)c1
InChIKey: FPEHNUVOQMINHG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.4, ALogP 3.34, HBA 7, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21)Nc1ccc(F)cc1F
InChIKey: RQLVPDSRVLXJSQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.45, ALogP 3.94, HBA 7, HBD 1, PSA 86.24, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccco2)cc(-c2nc3ccccc3o2)c1O
InChIKey: QXMDYJJBABPJOD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.33, ALogP 4.35, HBA 5, HBD 2, PSA 88.5, QED 0.54
Compound (SMILES): O=C1C=CC(=O)C2=C1C1c3ccccc3C2c2ccccc21
InChIKey: GCHPUOHXXCNSQL-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 284.31, ALogP 3.28, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccsc23)c1C
InChIKey: XJLRZNHOUQCIGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 514.43, ALogP 5.29, HBA 8, HBD 1, PSA 89.25, QED 0.35
Compound (SMILES): Cc1c2cnn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)c2c(C)n1Cc1ccccc1F
InChIKey: OHBHYFZSGZXZPA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 491.54, ALogP 3.49, HBA 6, HBD 0, PSA 63.37, QED 0.43
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CON=C(C)C)cc1
InChIKey: MKKUVBZPOCBZTH-FDFHNCONSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.45, ALogP 4.55, HBA 5, HBD 0, PSA 49.28, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CNS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)c1
InChIKey: FNDQHEOBTPVZKA-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 414.53, ALogP 3.93, HBA 4, HBD 2, PSA 80.42, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1
InChIKey: LZPBFPLAOVOUHG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 533.03, ALogP 4.25, HBA 6, HBD 2, PSA 102.2, QED 0.3
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccccc3[N+](=O)[O-])n2)cc1
InChIKey: CTSSLFFUGXEYCD-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 430.42, ALogP 4.64, HBA 7, HBD 1, PSA 120.39, QED 0.33
Compound (SMILES): Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1sccc1C=O
InChIKey: VKUXYPNFVOVBCM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.43, ALogP 5.62, HBA 4, HBD 0, PSA 47.28, QED 0.35
Compound (SMILES): CCOc1ccc(NC(=O)NC(CC)Cn2nnc3ccccc3c2=O)cc1
InChIKey: DSWBDPDFIVCQJB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.44, ALogP 2.79, HBA 6, HBD 2, PSA 98.14, QED 0.66
Compound (SMILES): Cc1cc(O)c2c(c1O)C(=O)C(O)=C(O)C2=O
InChIKey: WXLPYHMWBMMBOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.18, ALogP 1.11, HBA 6, HBD 4, PSA 115.06, QED 0.5
Compound (SMILES): O=C(Nc1ccnn1C1CCN(CC2CC=CCC2)CC1)c1ccccc1
InChIKey: TVLVVECFXOZSMT-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 43236 nM (pChEMBL 4.360000133514404)
Descriptors: MW 364.49, ALogP 4.13, HBA 4, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc12
InChIKey: JASJICODROELOK-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 517.65, ALogP 4.99, HBA 5, HBD 1, PSA 68.78, QED 0.5
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O
InChIKey: FGNCDTQOLFAOMJ-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 583.41, ALogP 3.42, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCN(c2nc3ccccc3n3cccc23)CC1
InChIKey: FIQXJXZJNKEYRV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.9, ALogP 5, HBA 4, HBD 1, PSA 49.64, QED 0.52
Compound (SMILES): FC(F)(F)c1cc(CCN2CCNC[C@@H]2CC2CCCCC2)cc(C(F)(F)F)c1
InChIKey: WLEKQVJBUMHQCC-IBGZPJMESA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 = 17571 nM (pChEMBL 4.75)
Descriptors: MW 422.46, ALogP 5.51, HBA 2, HBD 1, PSA 15.27, QED 0.63
Compound (SMILES): COc1cccc(-c2noc(COc3ccccc3Cl)n2)c1
InChIKey: VLNXHPHZKXZXMB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.74, ALogP 3.98, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): Cc1cccc(-c2nc(CN3CCCC(C(=O)NCCc4ccc(Cl)cc4)C3)c(C)o2)c1
InChIKey: DNBSWMXOBBPNKG-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 452, ALogP 5.18, HBA 4, HBD 1, PSA 58.37, QED 0.54
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)cc1
InChIKey: XQTODUUPIVVDBI-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 531.64, ALogP 4.07, HBA 8, HBD 1, PSA 104.73, QED 0.37
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(N)c2)c1
InChIKey: MFLJKWCXCNXQOA-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 408.52, ALogP 4.68, HBA 5, HBD 2, PSA 73.58, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(Cl)cc2)cc1
InChIKey: JPEUQFLIEUEMMQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.97, ALogP 4.8, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: UITAXHDGQUAAGC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.81, ALogP 3.79, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): Cc1cccc(OCC(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2ccco2)c1
InChIKey: WIHBLYJAZXXACI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.51, ALogP 5.49, HBA 3, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): CCc1ccc2oc(-c3cc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)ccc3Cl)nc2c1
InChIKey: MMXQQFBIKRWYEZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 506.95, ALogP 5.71, HBA 7, HBD 1, PSA 110.74, QED 0.26
Compound (SMILES): COC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: NUIDVSZQRVQJAJ-XBXARRHUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 213.15, ALogP 0.88, HBA 6, HBD 1, PSA 106.97, QED 0.46
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(F)c4)C3)c21
InChIKey: UQFHXSFDKZKESL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 538.44, ALogP 3.93, HBA 4, HBD 1, PSA 86.79, QED 0.63
Compound (SMILES): CCN(c1ncnc2c1cnn2-c1cccc(Cl)c1)C1CCCCC1
InChIKey: YQSMVXKPKLGADG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.87, ALogP 4.63, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIKey: AGMLWOLCJYOADX-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 429.52, ALogP 5.09, HBA 4, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(Cc2ccc(F)cc2)c1=O
InChIKey: MHWWNGJSGNJURU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.39, ALogP 1.09, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIKey: KFBHQAXFGCSMGU-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 540.64, ALogP 3.78, HBA 7, HBD 0, PSA 94.61, QED 0.41
Compound (SMILES): CC1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: BUNFITXBCODEJZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 422.96, ALogP 5.13, HBA 6, HBD 0, PSA 63.41, QED 0.58
Compound (SMILES): CCC(C(=O)OCC(=O)c1ccc(OC)cc1OC)c1ccccc1
InChIKey: VYYUBDMOSJAFGA-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.39, ALogP 3.62, HBA 5, HBD 0, PSA 61.83, QED 0.54
Compound (SMILES): Cc1cccc(-n2ncc(C(=O)NCc3ccccn3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: OPPWUFFRXKFNEM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.59, ALogP 4.62, HBA 6, HBD 1, PSA 89.35, QED 0.58
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3ccccc3C)nc1-2
InChIKey: AXCFTELURDHJHU-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 336.42, ALogP 4.28, HBA 4, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(C(=O)Nc3cccc(F)c3)C2)CC1
InChIKey: AJJZKJZTNUMXLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.48, ALogP 3.71, HBA 3, HBD 1, PSA 57.58, QED 0.84
Compound (SMILES): COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCCN1CCCCC1C
InChIKey: ZRONKRFFMUWFCI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.58, ALogP 4.12, HBA 7, HBD 1, PSA 68.1, QED 0.52
Compound (SMILES): Cc1nc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cs1
InChIKey: PMDAVRLCSZSLRH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Binding affinity to human Clk4 
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.47, ALogP 4.43, HBA 7, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1C
InChIKey: SPFQQPFIYXPEBC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.41, ALogP 5.16, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cccc(Cl)c1Cl
InChIKey: ZMJZQMFEVOTPOG-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 433.29, ALogP 7.21, HBA 3, HBD 1, PSA 55.13, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)CCN2CCN(CCO)CC2)c(OC)c1
InChIKey: VLXXBRUKGMTJQT-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 337.42, ALogP 0.64, HBA 6, HBD 2, PSA 74.27, QED 0.73
Compound (SMILES): N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCOCC3)nc21
InChIKey: KENWAKFOJCVICY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.4, ALogP 1.48, HBA 9, HBD 0, PSA 120.72, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NNc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1OC
InChIKey: BLDPUUWKCADFCZ-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 424.85, ALogP 3.24, HBA 8, HBD 2, PSA 103.19, QED 0.46
Compound (SMILES): COc1ccc2nc(N3CCN(C(=O)c4ccco4)CC3)sc2c1
InChIKey: LWHNXFGHVIWAPD-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.41, ALogP 2.86, HBA 6, HBD 0, PSA 58.81, QED 0.73
Compound (SMILES): COc1ccc(Nc2oc(-c3ccc(COc4cccc(C)c4)o3)nc2C#N)cc1
InChIKey: QXKYXPPWLHOINT-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 401.42, ALogP 5.45, HBA 7, HBD 1, PSA 93.45, QED 0.44
Compound (SMILES): Cc1ccc(-c2csc(N3CCN(CCCn4c(C(F)(F)F)nc5ccccc54)CC3)n2)cc1
InChIKey: IRKVSQIGDKLTRW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 485.58, ALogP 5.7, HBA 6, HBD 0, PSA 37.19, QED 0.35
Compound (SMILES): COc1cc(/C=C/C(=O)NC(=O)c2ccccc2O)ccc1OC(C)=O
InChIKey: NISZLIJBKRGIAU-CSKARUKUSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 355.35, ALogP 2.3, HBA 6, HBD 2, PSA 101.93, QED 0.48
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: PAZHTQMPRMMGKJ-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 337.47, ALogP 3.55, HBA 3, HBD 0, PSA 28.48, QED 0.84
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(C(=O)c3ccncc3)CC2)C1
InChIKey: AWIIVIBFURZMOP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.5, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCOc1ccc(Nc2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)cc1
InChIKey: ZIVXTYCVUKJRNS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.45, ALogP 5.84, HBA 7, HBD 1, PSA 93.45, QED 0.39
Compound (SMILES): CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1
InChIKey: KVHHQGIIZCJATJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.79, ALogP 2.83, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccoc2)nc2ccccc12
InChIKey: AHWZAOPMZZOXQW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.38, ALogP 4.51, HBA 5, HBD 1, PSA 60.18, QED 0.58
Compound (SMILES): Cc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5ccccc5Br)CC4)nc3s2)c1
InChIKey: RHJWNKFSPIGTBI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 524.44, ALogP 3.85, HBA 7, HBD 0, PSA 70.81, QED 0.41
Compound (SMILES): Cl.NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCN(Cc1ccccc1)C2
InChIKey: NPUMTTWFMNPVFD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.52, ALogP 3.59, HBA 4, HBD 2, PSA 75.43, QED 0.66
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(C)c(C)c3)n2)cc1
InChIKey: QDMOGOYXAVVPQM-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 391.5, ALogP 4.84, HBA 7, HBD 0, PSA 69.63, QED 0.45
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1
InChIKey: JPAWFIIYTJQOKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.26, ALogP 1.87, HBA 4, HBD 1, PSA 73.95, QED 0.72
Compound (SMILES): COc1ccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCCCC2)cc1OC
InChIKey: MQZBGDMDRWHZJC-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 438.52, ALogP 4.1, HBA 7, HBD 1, PSA 77.07, QED 0.6
Compound (SMILES): COc1cc2nc(SCC(=O)Nc3ccc(F)cc3)n3nc(CCn4c(C)nc5ccccc54)nc3c2cc1OC
InChIKey: ZRLLFDAKCZRGPT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 571.64, ALogP 5.07, HBA 10, HBD 1, PSA 108.46, QED 0.19
Compound (SMILES): COc1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)cc2)nn1
InChIKey: FYBSFUSJYWINMF-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 = 223872.1 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 427.38, ALogP 4.11, HBA 5, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CC(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc(O)cc3)cs2)cc1
InChIKey: BWLBDCXZWSMSSA-WOJGMQOQSA-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 346.46, ALogP 5.7, HBA 4, HBD 1, PSA 56.91, QED 0.62
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccccc4C(F)(F)F)n3)c2c1
InChIKey: ROFRCNHJUQZGTL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.42, ALogP 5.31, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): Cc1cccc2nc(-c3ccccn3)c(Nc3ccccc3)n12
InChIKey: ZWSQPDKVZSFQEV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.37, ALogP 4.45, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): COc1ccc(Cc2nc3ccc(C(=O)NCc4cc(Br)ccc4OC)cc3o2)cc1
InChIKey: HBNJMFMSCBUOGH-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 481.35, ALogP 5.13, HBA 5, HBD 1, PSA 73.59, QED 0.4
Compound (SMILES): Cc1ccccc1CNC(=O)c1sc2ncnc(N(C)C3CCCCC3)c2c1C
InChIKey: JUFFWBDNYIKXGV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.57, ALogP 5.01, HBA 5, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1ccc2c(c1)OCO2
InChIKey: YRCBMOXSCNNONA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 13246 nM (pChEMBL 4.880000114440918)
Descriptors: MW 342.14, ALogP 1.92, HBA 6, HBD 1, PSA 82.45, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)cc1Cl
InChIKey: CLKYIKMAEJGCRA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.87, ALogP 5.53, HBA 4, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): COc1ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c2ccc(C(=O)N3CCOCC3)s2)c1
InChIKey: JOMHOFISYQIAQJ-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 483.57, ALogP 1.5, HBA 8, HBD 1, PSA 114.48, QED 0.61
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
InChIKey: RFRXIWQYSOIBDI-UHFFFAOYSA-N
Target: Protein phosphatase EYA3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99504
Assay: Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins by p-nitrophenylphosphate assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 266.3, ALogP 3.93, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Cc1ccc(Sc2ccc(N3CCCC(C(=O)Nc4ccc(Cl)cc4)C3)nn2)cc1
InChIKey: ZIROKSWMYLYXIS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.98, ALogP 5.44, HBA 5, HBD 1, PSA 58.12, QED 0.57
Compound (SMILES): COC(=O)NC(c1ccccc1)[C@]1(C(C)=O)CCCC1=O
InChIKey: LMGHKIYRFQJAJP-WMCAAGNKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.33, ALogP 2.41, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): CCc1ccc(NC(=O)Cn2nc3c4ccccc4n(Cc4ccccc4)cc-3c2=O)cc1
InChIKey: NXCQMBIUIOXEHL-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 436.52, ALogP 4.55, HBA 5, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): Cc1cc(I)ccc1Nc1c(C(=O)NOCC2CC2)cc(F)c(F)c1F
InChIKey: UHAXDAKQGVISBZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.24, ALogP 4.83, HBA 3, HBD 2, PSA 50.36, QED 0.36
Compound (SMILES): N#Cc1ccc(CN2CC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)cc1
InChIKey: FJXWIPIYPYWRKO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.44, ALogP 3.44, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(Nc3ccc(F)cc3)c3ccccc3n2)c1
InChIKey: ASXMTLMYAFYKNL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.46, ALogP 4.55, HBA 5, HBD 2, PSA 83.98, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIKey: HODFRGXVHQNTLS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.85, ALogP 5.03, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: CXMLTAHTSDSVKE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.47, ALogP 4.52, HBA 2, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3[S+]([O-])c3ccc(C(=O)N4CCC(C)CC4)cc32)c1
InChIKey: KHRXXBYWVATPOL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.64, ALogP 5.5, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): CC1(NC[C@@H](O)COc2cccc3[nH]ccc23)CCC(C(C)(C)NC(=O)CBr)CC1
InChIKey: KNGWXFIRAISQAP-WCCYLALTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 480.45, ALogP 3.74, HBA 4, HBD 4, PSA 86.38, QED 0.41
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(C(=O)c3csnn3)C2)C1
InChIKey: OCLGPYDFEHLYOG-GOSISDBHSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.46, ALogP 2.84, HBA 5, HBD 1, PSA 78.43, QED 0.86
Compound (SMILES): CCc1ccc(OCc2nc(-c3ccc(OC)cc3)no2)c(Br)c1
InChIKey: DCJQIENSSUNXPD-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 = 10 nM (pChEMBL 8)
Descriptors: MW 389.25, ALogP 4.65, HBA 5, HBD 0, PSA 57.38, QED 0.61
Compound (SMILES): COCCCNC(=O)CN1C(=O)c2c(c3ccccc3n2C)C1c1ccc(OC)cc1
InChIKey: QYEDYAQCZINNOT-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.5, ALogP 2.88, HBA 5, HBD 1, PSA 72.8, QED 0.57
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: WRRZZAZIGIYVLF-XGICHPGQSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.78, ALogP 2.73, HBA 6, HBD 2, PSA 122.01, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)c2cnn(-c3ccc(OC)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: MTTFSXXMNXQXCE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 520.63, ALogP 4.93, HBA 7, HBD 1, PSA 94.92, QED 0.47