lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCC(C(F)(F)F)C1)c1ccc([N+](=O)[O-])o1
InChIKey: NUWMYORLVFUAAR-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 = 11240 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.24, ALogP 3.04, HBA 4, HBD 1, PSA 85.38, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2cc3cccc4c3n2CC(C)S4)cc1
InChIKey: GUBJIHRDVOYSQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.51, ALogP 4.85, HBA 4, HBD 1, PSA 43.26, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc2ccccc2o1
InChIKey: AVAMIFWRONKKKF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.47, ALogP 6.93, HBA 4, HBD 1, PSA 68.27, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)c2c(Nc3ccc(OC)cc3OC)sc(C(=O)c3ccc(Cl)cc3)c2N)cc1
InChIKey: UADOBEQVXMMSRK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 552.05, ALogP 5.91, HBA 8, HBD 3, PSA 111.91, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIKey: JGKIKMOQVFURJD-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 399.45, ALogP 3.93, HBA 5, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): FC(F)(F)c1cc(CN2CCCC3(CCNCC3)C2)cc(C(F)(F)F)c1
InChIKey: QSADEYQVTBQHEC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.38, ALogP 4.69, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): O=C(COCc1cc(-c2ccco2)on1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: IVLCMWZZCQOVAC-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 382.29, ALogP 3.99, HBA 6, HBD 1, PSA 86.73, QED 0.66
Compound (SMILES): COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1
InChIKey: ZVUVIXYJZPXLAC-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 501.54, ALogP 4.16, HBA 6, HBD 1, PSA 105.25, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(C(=O)N3CC(C)Oc4ccc(Cl)cc43)CC2)cc1
InChIKey: DOKPPRTTXFXYNO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.96, ALogP 4.38, HBA 3, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1Cl
InChIKey: ZDQOUCABAMKGNC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.96, ALogP 3.35, HBA 8, HBD 1, PSA 94.4, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C#N)c(SCC(=O)Nc3cccc(Cl)c3)nc(C)c2C(=O)Nc2ccccc2)cc1OC
InChIKey: DIOMCXHLUQSCCB-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 573.07, ALogP 6.58, HBA 7, HBD 2, PSA 113.34, QED 0.22
Compound (SMILES): COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(C)c(C)c3)c2=O)OCO4)cc1
InChIKey: XXECGPPTLOFXBK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.54, ALogP 4.61, HBA 7, HBD 2, PSA 90.82, QED 0.4
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N[C@@H](CO)Cc2ccccc2)c2cccnc2)cc1
InChIKey: UIMHMGWCQPTRDT-VLHYHCCQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 607.71, ALogP 5.28, HBA 7, HBD 3, PSA 126.85, QED 0.18
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1
InChIKey: MMXLEVZJONKLRG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 307.38, ALogP 2.04, HBA 5, HBD 1, PSA 81.06, QED 0.88
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(OCc3ccccc3)nc21
InChIKey: HTKCRUOFIHOZFD-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 424.41, ALogP 3.36, HBA 7, HBD 0, PSA 79.13, QED 0.45
Compound (SMILES): NC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCCC2
InChIKey: HSRARMBRZVSSOZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.95, ALogP 3.18, HBA 5, HBD 2, PSA 106.33, QED 0.72
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: RCXPSSHWVSUMOX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.35, ALogP 1.37, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3nc(Nc4cccc(Cl)c4)cc(C)c3c2)cc1
InChIKey: PKVGLNWJACFVIJ-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 431.92, ALogP 6.13, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): O=C(Cn1c(SCc2cccc(F)c2)nc2cccnc21)Nc1ccc(F)c(Cl)c1
InChIKey: IVIGHKVTBFYCAH-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 444.89, ALogP 5.29, HBA 5, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CCN(c1ccccn1)CC2
InChIKey: CDXOGBULSUYVTK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Br)cc2F)sc2nc3c(cc12)N1CCC3CC1
InChIKey: ZIRBQISZVBJGEN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.33, ALogP 4.73, HBA 5, HBD 2, PSA 71.25, QED 0.6
Compound (SMILES): CCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1
InChIKey: BVAFNDSYOQCXIZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.88, ALogP 5.3, HBA 5, HBD 0, PSA 44.12, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Nc1ccc2snnc2c1
InChIKey: LBGFMKAKOZYCIK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.79, ALogP 4.3, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc21)Nc1cccc(Cl)c1
InChIKey: PWRPTIYKKXODBP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.92, ALogP 3.5, HBA 5, HBD 2, PSA 104.81, QED 0.57
Compound (SMILES): COc1ccc(C)cc1NC(=O)CC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: XLMSDAJUYIPJLL-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 434.5, ALogP 3.41, HBA 6, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(NC(=O)c2nsc3ccccc23)cc1
InChIKey: YNBQOBVVWQTXMV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.37, ALogP 2.91, HBA 4, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cnc(Cl)c(Cl)c1
InChIKey: KZBRXYBRJHXPBT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.12, ALogP 3.37, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): CCOc1ccc(CCNC(=O)CSc2nc3ccccc3nc2Cc2ccc(C)cc2)cc1OCC
InChIKey: WTMDKVWEIGXAGQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 515.68, ALogP 5.78, HBA 6, HBD 1, PSA 73.34, QED 0.24
Compound (SMILES): O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1ccccc1F
InChIKey: GNRRNUBGVCTWSA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using 650HSSPHQ(pS)EDEEE as substrate after 30 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 5.6, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): C=CCCCCCCCCCCC/C=C/C(O)COC(C)=O
InChIKey: OYZLUMCALBWJQC-FOCLMDBBSA-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 310.48, ALogP 4.94, HBA 3, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(Cl)cc3)n2)cc1
InChIKey: AUOYYTJTMTZVIG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.8, ALogP 5.44, HBA 4, HBD 1, PSA 47.04, QED 0.63
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O
InChIKey: DNDWBLSNUGAESW-JQIJEIRASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.46, ALogP 1.74, HBA 7, HBD 1, PSA 99.73, QED 0.45
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCCc1ccccc1
InChIKey: PYOVZSWJAJZFFG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 500.6, ALogP 4.86, HBA 5, HBD 1, PSA 74.13, QED 0.48
Compound (SMILES): CNc1ccc2oc(C[C@H]3O[C@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
InChIKey: HIYAVKIYRIFSCZ-SYDJOXEGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 523.63, ALogP 5.53, HBA 7, HBD 3, PSA 126.68, QED 0.35
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1
InChIKey: OJMOJLURMSOBLM-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 433.9, ALogP 3.36, HBA 4, HBD 2, PSA 83.96, QED 0.49
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)c3nc4ccccc4n3C)c(Oc3ccc(Br)cc3)nc12
InChIKey: NFIYJIAKFPUOQD-SAPNQHFASA-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 512.37, ALogP 5.51, HBA 7, HBD 0, PSA 85.21, QED 0.3
Compound (SMILES): COc1cccc(CCNC(=O)c2ccc(Cn3c(SCc4ccccc4)nc4cccnc43)cc2)c1
InChIKey: XOGHGDRJOWBDAA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.65, ALogP 5.75, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): COCCn1c(=O)cnc2cnc(N3CCN(C)CC3)nc21
InChIKey: HKAAPKPADYSGNF-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 304.35, ALogP -0.42, HBA 8, HBD 0, PSA 76.38, QED 0.76
Compound (SMILES): N=C(N)S[C@H]1c2ccccc2-c2cc([N+](=O)[O-])ccc21
InChIKey: FRPGRRFCZNFUPG-ZDUSSCGKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.33, ALogP 3.29, HBA 4, HBD 2, PSA 93.01, QED 0.38
Compound (SMILES): Cc1ccn2c(Nc3ccccc3C)c(-c3ccc(N4CCOCC4)cc3)nc2c1
InChIKey: JANJYEHFYFKWSO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.51, ALogP 5.2, HBA 5, HBD 1, PSA 41.8, QED 0.51
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2onc3c2CCCC3)cc1
InChIKey: GXESBRNWHLSQJS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.39, ALogP 3.84, HBA 4, HBD 1, PSA 64.36, QED 0.91
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2Nc2ccc(Cl)cc2)ccc1O
InChIKey: HSYIAUSQEMANIJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 379.85, ALogP 5.42, HBA 5, HBD 2, PSA 58.79, QED 0.5
Compound (SMILES): COc1ncc2nc(-c3cccs3)c(=O)n(-c3ccccc3)c2n1
InChIKey: NLKAJMALFBBQPI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.38, ALogP 2.91, HBA 7, HBD 0, PSA 69.9, QED 0.58
Compound (SMILES): CN1CC[C@@]2(CCCN(C(=O)c3csnn3)C2)C1
InChIKey: YTYDQJOZYUZFCY-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.37, ALogP 1.1, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2
InChIKey: YRFRWUQDXZISJO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.54, ALogP 3.79, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): COC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)c1ccccc1
InChIKey: QHRBOHXQBAIHKX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.4, ALogP 3.33, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIKey: FHKNLUUZAQJIGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.52, ALogP 3.38, HBA 7, HBD 2, PSA 101.15, QED 0.37
Compound (SMILES): COc1ccc(CCNC(=O)CCc2cn(Cc3ccc(C)cc3)c3ccccc23)c(OC)c1OC
InChIKey: PSJAHZFNHKMERE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.61, ALogP 5.32, HBA 5, HBD 1, PSA 61.72, QED 0.31
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: YNBSOKMIPWYFOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.45, ALogP 3.31, HBA 9, HBD 0, PSA 97.59, QED 0.42
Compound (SMILES): N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCCCC1
InChIKey: BCTIUMIDGXSDDO-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 349.39, ALogP 4.38, HBA 6, HBD 0, PSA 75.43, QED 0.68
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(Oc4cccc(Cl)c4)nc32)cc1
InChIKey: SWRALFIDWFKSFA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.63, HBA 7, HBD 0, PSA 79.13, QED 0.54
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)c1
InChIKey: PSEPZKOFPUTIJQ-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 455.58, ALogP 2.33, HBA 5, HBD 0, PSA 78, QED 0.69
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC
InChIKey: FCVJYKICQNLXAX-XPTLAUCJSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.62, ALogP 5.81, HBA 5, HBD 2, PSA 85.22, QED 0.1
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)CCC(=O)N1CCC(C)CC1)OCC(=O)N2
InChIKey: INASXIKYFIWNDJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.47, ALogP 1.75, HBA 5, HBD 1, PSA 92.78, QED 0.86
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Br)c1OCC
InChIKey: ZYPQSQONEYKDDM-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 498.37, ALogP 4.99, HBA 6, HBD 1, PSA 73.86, QED 0.57
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(-c2nc3cccnc3s2)ccc1C
InChIKey: KZSAMMROVMNBCM-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 389.48, ALogP 5.32, HBA 5, HBD 1, PSA 64.11, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: SOVDEBPQOUCPEZ-IBGZPJMESA-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 357.48, ALogP 2.76, HBA 4, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccc(C(=O)N(C)C)cc3)c2c1
InChIKey: JIHMYQMFWAOMSG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.5, ALogP 3.99, HBA 5, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): C[C@@]12CCC(O)C[C@H]1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: QGXBDMJGAMFCBF-HROIQHJVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2ccccc2Cl)nc2ccccc12
InChIKey: JSYSWFKXVQLRJR-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 349.82, ALogP 5.18, HBA 4, HBD 0, PSA 42.16, QED 0.51
Compound (SMILES): Oc1ccccc1-c1nc(-c2cccs2)c(-c2cccs2)[nH]1
InChIKey: LTPBGMBMUVXQAL-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 324.43, ALogP 5.24, HBA 4, HBD 2, PSA 48.91, QED 0.54
Compound (SMILES): CNc1ccnc(-c2c(C)noc2C)n1
InChIKey: LZPIKGXGBFDXOW-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.23, ALogP 1.79, HBA 5, HBD 1, PSA 63.84, QED 0.81
Compound (SMILES): CC(C)NC(=O)N1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIKey: NQKIJYZJCWTVMG-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 344.46, ALogP 2.52, HBA 3, HBD 1, PSA 65.54, QED 0.9
Compound (SMILES): Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(Br)cc3)nn2)s1
InChIKey: RQROEXNZHCGOKL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.37, ALogP 4.71, HBA 6, HBD 1, PSA 67.77, QED 0.59
Compound (SMILES): CCCCSCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2c1=O
InChIKey: QAUWOFGJWVDEJU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 503.65, ALogP 3.99, HBA 6, HBD 3, PSA 117.36, QED 0.32
Compound (SMILES): CC1CC[C@]2(NC1)OC1C3CCC4CC(O[C@H]5O[C@@H](CO)[C@H](O[C@@H]6OC(CO)[C@H](O)[C@@H](OC7OCC(O)[C@@H](O)[C@@H]7O[C@H]7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)CC[C@@]4(C)C3CC[C@]1(C)C2C
InChIKey: FSQXVCNWJMITHZ-RVEONLAOSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 994.13, ALogP -3.33, HBA 22, HBD 13, PSA 337.86, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(Nc3cccc(Cl)c3)sc(C(=O)c3ccc4c(c3)OCO4)c2N)cc1
InChIKey: FVOCEDRBWKUYOW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 527.02, ALogP 5.83, HBA 8, HBD 2, PSA 107.72, QED 0.3
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(CCc3ccccc3)c2=O)c2ccccc21
InChIKey: SWQPPSIXYUDEOI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.56, ALogP 3, HBA 8, HBD 1, PSA 80.87, QED 0.43
Compound (SMILES): C=COCC1CN2C(CCC(C)C2c2ccc(Br)cc2)C(=O)O1
InChIKey: SPKPHTNWIHVLNS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.28, ALogP 3.68, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(-c3cn4cccnc4n3)cc2)cc(OCC)c1OCC
InChIKey: MHGXSLOVBVTSLX-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 446.51, ALogP 4.84, HBA 7, HBD 1, PSA 86.98, QED 0.4
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1ccc(F)cc1
InChIKey: XFXUOHQHXCAHNG-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 463.56, ALogP 5.37, HBA 5, HBD 1, PSA 62.3, QED 0.4
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1
InChIKey: PEKPFCULRYCJAK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.56, ALogP 4.04, HBA 7, HBD 1, PSA 93.01, QED 0.55
Compound (SMILES): CN(C)c1cc(-c2cccc(NS(C)(=O)=O)c2)ncn1
InChIKey: JKKLFZUVQBCHQT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.36, ALogP 1.58, HBA 5, HBD 1, PSA 75.19, QED 0.93
Compound (SMILES): COc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1OC
InChIKey: RTDUMXYNEMUTGW-WAKHXKBOSA-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 540.6, ALogP 5.22, HBA 4, HBD 2, PSA 76.66, QED 0.26
Compound (SMILES): O=S(=O)(Nc1cc(F)ccc1F)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: PLKDQMBCASQVJI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.4, ALogP 4.13, HBA 2, HBD 2, PSA 61.96, QED 0.74
Compound (SMILES): Cc1nc(C)c(-c2ccc(SCC(=O)Nc3ccc(F)c(F)c3)nn2)s1
InChIKey: SONZQZOIEGBYHW-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 392.46, ALogP 4.23, HBA 6, HBD 1, PSA 67.77, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)O)CC1
InChIKey: BSVJWNAVNNNGFO-WXESENMXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 580.71, ALogP 2.72, HBA 7, HBD 4, PSA 150.36, QED 0.26
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nccn3Cc3ccccc3)sc2c1
InChIKey: IYNFTMFOMQDUPN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.53, ALogP 4.58, HBA 6, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)NCCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: KSLATXQLZZFULJ-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 426.92, ALogP 4.13, HBA 5, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@H]2O
InChIKey: VOXZDWNPVJITMN-DUQPFJRNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.39, ALogP 3.61, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CC(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIKey: JTHFSVJYLTYUDH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 250.28, ALogP 2.03, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): COc1ccccc1CNC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: XQMZJUMRTASDJY-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 441.49, ALogP 3.81, HBA 6, HBD 1, PSA 82.45, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3c(-c4ccc(F)cc4)[nH]nc3n2)cc1OC
InChIKey: JNPFJUKZZAEOIU-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 500.51, ALogP 5.52, HBA 5, HBD 2, PSA 89.13, QED 0.31
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(C(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: ULASYJNMFNVUJJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.61, ALogP 4.62, HBA 6, HBD 2, PSA 118.28, QED 0.4