lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1O
InChIKey: ZKKIDFWUQTZTLQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.32, ALogP 4.29, HBA 6, HBD 2, PSA 84.86, QED 0.65
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: IMEGSIOFZJMERB-OFIBRAPPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 654.67, ALogP -0.01, HBA 15, HBD 2, PSA 213.86, QED 0.16
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(NCc4cccnc4)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: JZOKTFOUJFLJDL-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 433.42, ALogP 4.34, HBA 9, HBD 1, PSA 125.44, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: KOIHQBARQVOKJJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 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: 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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 349.43, ALogP 2.87, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)NCc2ccccc2Cl)c1C
InChIKey: CBBKYVJEDCLPOG-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 362.86, ALogP 3.71, HBA 3, HBD 2, PSA 71.19, QED 0.74
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3ccccc3Cl)cc12
InChIKey: FZWPCBBXFRKAJM-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 = 15848.93 nM (pChEMBL 4.800000190734863)
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): C[C@H]1[C@@H](O)[C@@H](C)/C=C\C=CCC/C=C\C=C/C=C\C=C[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@@H](O)[C@H]2C(=O)O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C
InChIKey: VQOXZBDYSJBXMA-AOCGJXBHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 926.11, ALogP 0.94, HBA 17, HBD 12, PSA 319.61, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(F)cc3c2=O)cc1
InChIKey: PAPWCLSLNRENCQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.5, ALogP 3.65, HBA 7, HBD 1, PSA 103.7, QED 0.45
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 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 439.51, ALogP 4.48, HBA 7, HBD 0, PSA 75.58, QED 0.24
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccccc2N2CCCCC2)c1C
InChIKey: XYTBDLIUBOQAAI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 338.45, ALogP 4.31, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: ZTUOHVOEGOBJRN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 1.8, HBA 6, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1cc(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)c2c(C)c(C)c(=O)oc2c1
InChIKey: FJNDITZORJKZER-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.88, ALogP 3.56, HBA 5, HBD 2, PSA 105.84, QED 0.54
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: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
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: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.4, ALogP 3.94, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: NOIAFRXJAOIRIO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.37, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1
InChIKey: NPIZOPRYHQNXDZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.81, ALogP 4.87, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): CCC(C(=O)Nc1ccccc1OC)n1c(C(=O)OC)cc2sc(Cl)cc21
InChIKey: KCRBCPXYBOEKOO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.89, ALogP 4.74, HBA 6, HBD 1, PSA 69.56, QED 0.6
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 569.71, ALogP 6.78, HBA 7, HBD 1, PSA 98.06, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@H]3CC[C@H]12
InChIKey: IOKUDGNEANRFKV-NGAPZAHISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 572.7, ALogP 5.8, HBA 7, HBD 2, PSA 108.66, QED 0.17
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4ccc(F)cc4)ccc3o2)cc1
InChIKey: PWEFGDHDHUOYQD-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 360.39, ALogP 5.45, HBA 3, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1ccc(-c2nc(CSc3ccccc3)c(C)o2)cc1
InChIKey: JXCCZHPJVVEUBY-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 448.98, ALogP 7.16, HBA 4, HBD 1, PSA 55.13, QED 0.32
Compound (SMILES): COc1ccc(CCN2CCC(CNC(=O)c3cnn(-c4ccccc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIKey: CZJQNCGVUNBWBI-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 601.79, ALogP 5.68, HBA 7, HBD 1, PSA 88.93, QED 0.34
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1
InChIKey: UBJLTAPCALGKPX-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 439.95, ALogP 6.55, HBA 5, HBD 1, PSA 45.98, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(C)c1
InChIKey: RHAHVYJRVFHLHX-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.47, ALogP 1.04, HBA 7, HBD 1, PSA 93.41, QED 0.81
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: 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 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: 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 = 112.2 nM (pChEMBL 6.949999809265137)
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: 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 = 100000 nM (pChEMBL 4)
Descriptors: MW 420.9, ALogP 4.26, HBA 5, HBD 1, PSA 70.73, QED 0.52
Compound (SMILES): Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: KQWSWLAPCOCONF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.44, ALogP 4.09, HBA 2, HBD 1, PSA 39.34, QED 0.76
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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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: 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 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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 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: 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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.49, ALogP 5.26, HBA 4, HBD 0, PSA 44.76, QED 0.56
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)NCc3cc(F)ccc3C)no2)cn1
InChIKey: BGRWNYJHNUMJBC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.37, ALogP 3.33, HBA 5, HBD 1, PSA 77.25, QED 0.73
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 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 = 5011.87 nM (pChEMBL 5.300000190734863)
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: 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 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: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.47, ALogP 4.2, HBA 6, HBD 0, PSA 81.23, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C
InChIKey: SMPYLMAOHYYCGT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.45, ALogP 1.97, HBA 7, HBD 1, PSA 77.73, QED 0.73
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCc3ccc(C)cc3)c(=O)c2c1
InChIKey: ALQOTZHISVCGAW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.57, ALogP 3.98, HBA 4, HBD 2, PSA 99.34, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1N(C)C
InChIKey: YCMMJGWUIXQHNZ-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 468.58, ALogP 2.8, HBA 6, HBD 1, PSA 91.72, QED 0.6
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: YAXHRNXVOMSTPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.45, ALogP 2.94, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): Cc1ccc(CNC(=O)CCC(=O)N2CC(C)Sc3ccccc32)cc1
InChIKey: TZUDAKJKLVPJJO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.5, ALogP 3.92, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1ccc2oc(-c3cc(NC(=O)/C=C/c4ccco4)ccc3Cl)nc2c1
InChIKey: VTIJCQYODXQGTQ-RMKNXTFCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 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: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
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: 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 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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 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: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 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: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 350.38, ALogP 1.84, HBA 8, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): Cc1nnc(NCc2ccccc2)c2c1nnn2Cc1ccccc1Cl
InChIKey: CVKRFAFVUFQUSX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.84, ALogP 3.84, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3ccc(OC)cc3)c2)c1C
InChIKey: KHDQZTQXKHOPEG-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 454.53, ALogP 5.89, HBA 5, HBD 1, PSA 69.56, QED 0.35
Compound (SMILES): CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)N2CCOCC2)cc1
InChIKey: ZUDSYDADYBIULR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.51, ALogP 2.24, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): COc1ccc(C2=NN(S(C)(=O)=O)C(c3cn(-c4ccccc4)nc3-c3cccs3)C2)cc1
InChIKey: MKDDFVRQSRBIRD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.6, ALogP 4.72, HBA 7, HBD 0, PSA 76.79, QED 0.4
Compound (SMILES): COc1ccccc1CNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O
InChIKey: GIMAORGLYVEIQR-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 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: 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 489.35, ALogP 3.91, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(OC)cc3c2=O)cc1
InChIKey: XGAQNFQKAZCDAU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.48, ALogP 3.62, HBA 8, HBD 1, PSA 105.09, QED 0.4
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, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.49, ALogP 4.49, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)CC(c1ccc(C(C)(C)C)cc1)C2
InChIKey: HGLBUAJKABWNRX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 5.99, HBA 3, HBD 1, PSA 59.16, QED 0.51
Compound (SMILES): CC1CCCCN1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: MSQRWGCXIAAILI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.49, ALogP 1.78, HBA 6, HBD 0, PSA 92.83, QED 0.77
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 Activators 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): COc1cccc(-n2cc(C(=O)OCc3ccc(F)c(F)c3)c3ccccc3c2=O)c1
InChIKey: BZMYRLVGEFGYND-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 421.4, ALogP 4.63, HBA 5, HBD 0, PSA 57.53, QED 0.44
Compound (SMILES): CCc1cc(C(=O)Nc2ccc(OC)nc2)sc1C
InChIKey: FKSYFPVFJRLFJB-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 11757 nM (pChEMBL 4.929999828338623)
Descriptors: MW 276.36, ALogP 3.27, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CN(c1ccccc1)C2
InChIKey: XRPUDFYRRITKSD-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.37, ALogP 3.02, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4ccccc4Cl)c3c2N)cc1
InChIKey: OBMDROJYKKWWQD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 571.1, ALogP 7.64, HBA 6, HBD 3, PSA 106.34, QED 0.19
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: 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 = 63.1 nM (pChEMBL 7.199999809265137)
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: 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 = 4466.8 nM (pChEMBL 5.349999904632568)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 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: 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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.47, ALogP 3.56, HBA 7, HBD 1, PSA 68.74, QED 0.7