lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c(C)c1
InChIKey: WUONCSGYGHJEFV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.01, ALogP 4.56, HBA 6, HBD 1, PSA 76.36, QED 0.46
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1
InChIKey: AQQSEBIDPFWDBF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.55, ALogP 6.17, HBA 5, HBD 1, PSA 51.22, QED 0.28
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@H]1O
InChIKey: LDYMCRRFCMRFKB-ZUMXRPEOSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1-c1ccccc1
InChIKey: DSGMLXQJMHUELX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.5, ALogP 5.56, HBA 6, HBD 0, PSA 53.35, QED 0.39
Compound (SMILES): CCCCc1ccc(C(=O)Nc2ccc3nc(N(CC)CC)cc(C)c3c2)cc1
InChIKey: YCIJYURDIUPMLP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.54, ALogP 5.98, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): Cc1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: KGRMJQMDCWZCHR-UHFFFAOYSA-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 312.38, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CCc1ccc(C2=C(C)C(N3CCC(C(=O)Nc4cccc(OC)c4)CC3)=NS2(=O)=O)cc1
InChIKey: WMRZFJFUIMQBAK-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.59, ALogP 4.08, HBA 5, HBD 1, PSA 88.07, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3cnc(N(C)C)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: STTKRONORLRJON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.47, ALogP 3.17, HBA 7, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1O
InChIKey: ZKKIDFWUQTZTLQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.32, ALogP 4.29, HBA 6, HBD 2, PSA 84.86, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: KOIHQBARQVOKJJ-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 392.52, ALogP 5.24, HBA 4, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): CN(C)c1cccc(OC2C=CC(C#Cc3ccccc3)OC2CO)c1
InChIKey: PCCOXWOCHMGQTO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.43, ALogP 2.87, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3ccccc3Cl)cc12
InChIKey: FZWPCBBXFRKAJM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.81, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: MXXWOMGUGJBKIW-PORYWJCVSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): CO/N=C(/C)CCC(=O)OC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: GWQPYXSZVOGASI-VOYKCCRSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.51, ALogP 4.48, HBA 7, HBD 0, PSA 75.58, QED 0.24
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: ZTUOHVOEGOBJRN-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 491.57, ALogP 3.46, HBA 7, HBD 2, PSA 127.51, QED 0.39
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(CCc2ccccc2)c1=O
InChIKey: DFNHZMDIDRGYJO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 1.8, HBA 6, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)C3=CCC=CC3)[C@@H]2SC1
InChIKey: RDLPVSKMFDYCOR-RWSFTLGLSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): COc1cccc(CNc2cc(C)nc3nc(-c4ccc(C)cc4)nn23)c1
InChIKey: WMOUEWJMPZKNRC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.43, ALogP 4.03, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Oc4cccc(Cl)c4)nc32)c1
InChIKey: YWBLYIPSGPSQJO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.82, ALogP 3.69, HBA 7, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccc(C)c3)nc1-2
InChIKey: UQCUYELXUIBFQA-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 336.42, ALogP 4.28, HBA 4, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): O=C1C=C(N2CCCCC2)c2ccccc2C1=O
InChIKey: CJXORYYEEAJZSR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 241.29, ALogP 2.28, HBA 3, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCCOc1ccccc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: ICWVKBKVEZTROK-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 402.52, ALogP 6.31, HBA 4, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(NC4CC4)c3c2)cc1
InChIKey: PPOUBOLTOFWIPX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.4, ALogP 3.94, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)Nc4ccc(C)cc4C)cn3n2)cc1
InChIKey: YDYCGMYIBQRPMH-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 569.71, ALogP 6.78, HBA 7, HBD 1, PSA 98.06, QED 0.27
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4ccc(F)cc4)ccc3o2)cc1
InChIKey: PWEFGDHDHUOYQD-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.39, ALogP 5.45, HBA 3, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): CCCOc1cccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)c1
InChIKey: AYZYAGWYTKFPPB-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 385.47, ALogP 5.58, HBA 3, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)Nc1ccc(Br)cc1
InChIKey: QORDCONPHNWLFO-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 439.33, ALogP 5.34, HBA 4, HBD 1, PSA 51.1, QED 0.43
Compound (SMILES): Cc1nc2c(C(=O)N(C)Cc3ccccc3)cnn2c(O)c1Cc1ccc(Cl)cc1
InChIKey: YAKGDNYTXXMYAC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 420.9, ALogP 4.26, HBA 5, HBD 1, PSA 70.73, QED 0.52
Compound (SMILES): Cn1c(/C(C#N)=C/c2ccccc2Br)nc2ccccc21
InChIKey: GUSBTSPBNPQXOC-JLHYYAGUSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 338.21, ALogP 4.4, HBA 3, HBD 0, PSA 41.61, QED 0.65
Compound (SMILES): COc1ccccc1OCCCCn1c(C2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21
InChIKey: QSTVKKQPXAJSMA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 490, ALogP 6.08, HBA 5, HBD 0, PSA 56.59, QED 0.27
Compound (SMILES): O=S(=O)(NC1CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)C2CCCCC12)OCC(Cl)(Cl)Cl
InChIKey: ORQILLPOCQBVNP-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 577.16, ALogP 3.38, HBA 6, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCOC)c2n1
InChIKey: OHHDIZQQOHJVMZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 1.93, HBA 7, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): CCOc1ccc(N)c(SSc2cc(OCC)ccc2N)c1
InChIKey: JIJJTBPMXYXKNT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 336.48, ALogP 4.45, HBA 6, HBD 2, PSA 70.5, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C(C)Oc2ccccc2)cc1
InChIKey: HYAFBNLXXDKOIC-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 444.49, ALogP 5.49, HBA 5, HBD 2, PSA 89.8, QED 0.38
Compound (SMILES): C=C1c2cccc(OC)c2O[C@H](C(=O)OCC)[C@@H]1CC(CC)CCCC
InChIKey: VVQUIZDVHZXAEA-OHIWNTBFSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 360.49, ALogP 5.26, HBA 4, HBD 0, PSA 44.76, QED 0.56
Compound (SMILES): C=CC[C@@H]1C=C[C@H](O/N=C2\c3cc(OC)ccc3O[C@H](c3cccc(OC)c3)[C@H]2O)[C@H](CO)O1
InChIKey: ANGDEWPDGRHWJN-MLEWJZCJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.52, ALogP 3.18, HBA 8, HBD 2, PSA 98.97, QED 0.45
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: RJFGJDDGDHWATH-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.55, ALogP 5.27, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): CN(C)C(CNC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccccc1
InChIKey: BHKPVOOTZZBNHN-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  11200 nM (pChEMBL 4.951000213623047)
Descriptors: MW 385.47, ALogP 4.53, HBA 4, HBD 1, PSA 58.37, QED 0.53
Compound (SMILES): CCc1ccc(N(CC)C(=O)CCn2cnc3onc(-c4ccc(F)cc4)c3c2=O)cc1
InChIKey: JSYYPJZNUMNKDM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.47, ALogP 4.2, HBA 6, HBD 0, PSA 81.23, QED 0.44
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCc3ccc(C)cc3)c(=O)c2c1
InChIKey: ALQOTZHISVCGAW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.57, ALogP 3.98, HBA 4, HBD 2, PSA 99.34, QED 0.42
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: YAXHRNXVOMSTPC-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 338.45, ALogP 2.94, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)/C=C/c4ccco4)ccc3Cl)nc2c1
InChIKey: VTIJCQYODXQGTQ-RMKNXTFCSA-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 378.82, ALogP 5.7, HBA 4, HBD 1, PSA 68.27, QED 0.46
Compound (SMILES): O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: GCPWDWWBBMJRFF-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 459.93, ALogP 5.4, HBA 7, HBD 0, PSA 90.38, QED 0.27
Compound (SMILES): CCCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccc(F)cc2)cc1
InChIKey: VDONEFRKQPIIEG-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 511.39, ALogP 5.95, HBA 3, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): Cc1ccc(Cn2c(C3CCCN3c3nc(C)cs3)nc3cc(C(F)(F)F)ccc32)cc1
InChIKey: MACMMCDYLITBHI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.54, ALogP 6.52, HBA 5, HBD 0, PSA 33.95, QED 0.35
Compound (SMILES): O=C(Cn1ncc2c(Cl)cccc21)NCc1cccc(Br)c1
InChIKey: QVYADNICCQCDHX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.66, ALogP 3.77, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(=O)NCCc2csc3nc(-c4ccccc4C)nn23)c1
InChIKey: IGZYIXUUELZFTN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.54, ALogP 3.68, HBA 6, HBD 2, PSA 88.39, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc(C)c4)ccc3n2C(C)C)CC1
InChIKey: NBSWDVFXHNPWFN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.58, ALogP 4.45, HBA 6, HBD 1, PSA 79.7, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3cnc(N(C)C)nc3n(CCC#N)c2=O)cc1
InChIKey: TVMOFYPWHMKNTE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.38, ALogP 1.84, HBA 8, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): COc1ccccc1CNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O
InChIKey: GIMAORGLYVEIQR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 549.03, ALogP 3.95, HBA 7, HBD 2, PSA 111.43, QED 0.28
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F
InChIKey: HYMVMSSOCQVFKJ-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 489.35, ALogP 3.91, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): Cc1ccc(OCCSc2nc3ccc(NC(=O)c4cccs4)cc3s2)cc1
InChIKey: FISSTCQVUBLXMA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.59, ALogP 6.09, HBA 6, HBD 1, PSA 51.22, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1
InChIKey: KNJGXMMKIBDPNM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.49, ALogP 4.49, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: PZSYNZXXLDDADL-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.43, ALogP 2.55, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CN(c1ccccc1)C2
InChIKey: XRPUDFYRRITKSD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.37, ALogP 3.02, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@H]2CC3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N2C1=O
InChIKey: DEQITUUQPICUMR-MCCAZUDPSA-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 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1C(F)(F)F
InChIKey: KMVBMFBTQZOICC-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 454.4, ALogP 5.96, HBA 4, HBD 2, PSA 80.57, QED 0.39
Compound (SMILES): C[C@@H]1C=CC(=O)O[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KEJSHAMUWLPERZ-PELKAZGASA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.22, ALogP 3.5, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3[nH]c(C)cc(=O)c3c2)c1
InChIKey: ANUUNCRCHWVWOD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.34, ALogP 3.4, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): COc1cccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)c1
InChIKey: AUFUKFJZTCPKFF-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 404.47, ALogP 3.56, HBA 7, HBD 1, PSA 68.74, QED 0.7
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Oc4ccccc4)nc32)c1
InChIKey: YGZREONIMCYPEH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.37, ALogP 3.04, HBA 7, HBD 0, PSA 79.13, QED 0.54
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4ccccc4Cl)cc23)CC1
InChIKey: DFUOIOAZYNYRHR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.84, ALogP 3.7, HBA 4, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): C[C@@H]1CC=C[C@@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccccc1Br
InChIKey: QZVQTDJGXHZQSL-NXXWWENFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.33, ALogP 5.36, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): COC(=O)c1cccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)c1
InChIKey: OIYZVIZIRLVDIJ-DHQHLYBYSA-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 573.7, ALogP 8.56, HBA 3, HBD 0, PSA 29.54, QED 0.28
Compound (SMILES): COc1ccc(OC)c2sc(N3CCN(C(=O)C(C)(C)C)CC3)nc12
InChIKey: WBGWOYLXNVPQRX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.48, ALogP 3.01, HBA 6, HBD 0, PSA 54.9, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)NCCCn4ccnc4)ccc23)cc1
InChIKey: WAZZQDMECLXFPW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 447.49, ALogP 3.56, HBA 7, HBD 1, PSA 95.59, QED 0.31
Compound (SMILES): Cc1cc2c(cc3c(SCc4ccc(Cl)cc4)nnc(C)n32)o1
InChIKey: FGRDZTWQOYVUSN-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 343.84, ALogP 5.04, HBA 5, HBD 0, PSA 43.33, QED 0.49
Compound (SMILES): CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(C4CC4)c3n2)CC1
InChIKey: RGVDHDHELCGXJK-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.49, ALogP 2.06, HBA 7, HBD 0, PSA 67.15, QED 0.66
Compound (SMILES): COc1cccc(NC(CNS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1
InChIKey: APLMNIJXVKTDEM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.51, ALogP 4.14, HBA 4, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: CBHVWLXSAIKYRZ-GOSISDBHSA-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 436.42, ALogP 4.1, HBA 7, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): CSc1nn(Cc2ccc(F)cc2)c(N)c1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LQYCXKHSZYNJMU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.91, ALogP 3.86, HBA 6, HBD 1, PSA 77.98, QED 0.64
Compound (SMILES): C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O
InChIKey: JAKAZHIACKJNNB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.48, ALogP 3.59, HBA 4, HBD 2, PSA 66.76, QED 0.27
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1
InChIKey: BBTOYUUSUQNIIY-ANPZCEIESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.4, ALogP 0.7, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n1CCNc1nc(-c2cc(Cl)c(N)c(Cl)c2)cs1
InChIKey: LBTPRQJUJIDSGR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 486.35, ALogP 6.49, HBA 6, HBD 2, PSA 68.76, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc(C)c(C(C)=O)c3c2)cc1
InChIKey: NONLMVQMOKSELU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.5, ALogP 4.38, HBA 7, HBD 0, PSA 106.78, QED 0.39
Compound (SMILES): COc1ccc(CCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)cc1OC
InChIKey: ZHRYGDDNZCWCAD-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 409.51, ALogP 3.68, HBA 6, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC2(CCNCC2)C1
InChIKey: BZILATACDIWOOV-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 263.32, ALogP 2.04, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccc(N(C)C)cc2)nc2ccccc12
InChIKey: OZUIPLZHOTWOQL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.48, ALogP 4.98, HBA 5, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): Cc1ccc(C[n+]2c(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YXQAVYUNCRWPBM-UHFFFAOYSA-M
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 454.64, ALogP 8.26, HBA 0, HBD 0, PSA 3.88, QED 0.24
Compound (SMILES): COCCNc1ncnc2ccc(-c3cccc(OC)c3)cc12
InChIKey: RBKDRTRYNASJOF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.37, ALogP 3.36, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CC(C)CCNc1nc(Nc2ccccc2)c2cnn(C)c2n1
InChIKey: NEXQBKNCNWBAMS-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 310.41, ALogP 3.56, HBA 6, HBD 2, PSA 67.66, QED 0.73
Compound (SMILES): COc1cccc(-c2csc3ncnc(Sc4nnnn4C)c23)c1
InChIKey: HTGWZEXCLHOICY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f2(ATP) assay
Measurement: AC50 = 25120 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.44, ALogP 3.04, HBA 9, HBD 0, PSA 78.61, QED 0.52
Compound (SMILES): O=C(c1ccco1)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: GLLFWOFWMFVUGJ-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 338.45, ALogP 3.8, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): Cc1ccc(-n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)cc1
InChIKey: VKMLBRRJTPPTQT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.45, ALogP 5.66, HBA 6, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): CNc1cc(-c2ccccc2C)ncn1
InChIKey: CMOLSEYCVNYEDQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 199.26, ALogP 2.49, HBA 3, HBD 1, PSA 37.81, QED 0.81
Compound (SMILES): CCc1ccc2oc(-c3cc(NC(=O)c4cccs4)ccc3Cl)nc2c1
InChIKey: RALLKDWBDPZXNT-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 382.87, ALogP 6.02, HBA 4, HBD 1, PSA 55.13, QED 0.47