lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC/C=C\CC[C@H](OC(=O)c1ccc(Br)cc1)C1=CCCCC1=O
InChIKey: KVOMUTAIUBPIDP-LLHWWHOWSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 391.31, ALogP 5.4, HBA 3, HBD 0, PSA 43.37, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)NC1c1ccc(Cl)cc1
InChIKey: CRLGULOJUYHMBF-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.01, ALogP 3.95, HBA 5, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)C(C(C)C)O2)OC1=O
InChIKey: XDHNQDDQEHDUTM-MBWWWVOESA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 622.84, ALogP 4.69, HBA 9, HBD 4, PSA 134.91, QED 0.3
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: TUVWSFNZAMAFTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.92, HBA 5, HBD 0, PSA 55.05, QED 0.57
Compound (SMILES): Cc1csc2nc(COC(=O)c3cccc(NC(=O)c4cccc(Cl)c4)c3)cc(=O)n12
InChIKey: IZYJSSWDPDECTI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.91, ALogP 4.33, HBA 7, HBD 1, PSA 89.77, QED 0.45
Compound (SMILES): O=C(c1ccc(C[S+]([O-])c2ccccc2Cl)o1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: QEFPOOIILOYESD-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 463.39, ALogP 4.86, HBA 4, HBD 0, PSA 59.75, QED 0.51
Compound (SMILES): Cc1cc(C)cc(OC(C)C(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)c1
InChIKey: YSXURSFPNZXRDS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.47, ALogP 5.69, HBA 4, HBD 1, PSA 68.54, QED 0.41
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Nc4cccc(OC)c4)nc32)c1
InChIKey: FVDIJPBSGHAKDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.42, ALogP 3, HBA 8, HBD 1, PSA 91.16, QED 0.54
Compound (SMILES): O=C(Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12)c1ccccc1F
InChIKey: HZWQINJZRDBREC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.47, ALogP 4.93, HBA 4, HBD 1, PSA 65.79, QED 0.47
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12
InChIKey: GMCMEYZNEXEIDX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3462 nM (pChEMBL 5.460000038146973)
Descriptors: MW 382.8, ALogP 5.19, HBA 4, HBD 1, PSA 80.65, QED 0.49
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(CCOC)c2n1
InChIKey: JACPBDNHBWGZKU-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 355.4, ALogP 1.94, HBA 8, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1
InChIKey: RSDMWJBIOYMHPF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.62, ALogP 4.23, HBA 5, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cc1ccccc1Nc1cc(C(=O)NCc2cccs2)c2ccccc2n1
InChIKey: KDMIJTWIIGKZSD-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 373.48, ALogP 5.28, HBA 4, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): CCc1sc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1C
InChIKey: WVTBLNQPOIVDGJ-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 7435 nM (pChEMBL 5.130000114440918)
Descriptors: MW 329.45, ALogP 4.39, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc3c4c(c2)C(C)C(=O)N4CCC3)c1
InChIKey: BAAHYMYZOMUYON-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 372.45, ALogP 2.89, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(C(=O)Nc4ccccc4)C3)C2)cc1
InChIKey: APHPCXSEDQGPHI-HSZRJFAPSA-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 393.49, ALogP 3.86, HBA 3, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CCc1ccc(OCC(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)cc1
InChIKey: JYCMKFJLAVRCOR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.45, ALogP 5.24, HBA 4, HBD 1, PSA 68.54, QED 0.43
Compound (SMILES): CC(OC(=O)c1cc(O)c2ccccc2c1O)C(=O)Nc1ccc(C(N)=O)cc1
InChIKey: KBLJJKCBSFLRHC-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 394.38, ALogP 2.53, HBA 6, HBD 4, PSA 138.95, QED 0.39
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1-c1ccccc1
InChIKey: YVHXAYUDNZEJCN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.38, ALogP 2.96, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12
InChIKey: FHQHBIUYYGFSHY-NZYHZNAPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 560.65, ALogP 4.18, HBA 7, HBD 1, PSA 117.61, QED 0.48
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: KQHDCPRCKVHGHC-MHZLTWQESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.56, ALogP 4.74, HBA 3, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): COc1ccc(Nc2oc(/C=C/c3ccc(OC)c(OC)c3)nc2C#N)cc1
InChIKey: IRYKVJPUTRCCSD-VZUCSPMQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.4, ALogP 4.49, HBA 7, HBD 1, PSA 89.54, QED 0.65
Compound (SMILES): Nc1ncnc2c1nc(Br)n2C1O[C@H]2CO[P@@](=O)([O-])O[C@@H]2C1O.[Na+]
InChIKey: DMRMZQATXPQOTP-VUKRENMMSA-M
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 408.11, ALogP -0.05, HBA 10, HBD 3, PSA 154.84, QED 0.43
Compound (SMILES): COc1cc(C(CCN2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC
InChIKey: AJMMUFDMYIPHLE-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 499.56, ALogP 3.69, HBA 9, HBD 0, PSA 88.83, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@@H](COCC(F)(F)F)OP(=O)([O-])OCO.[Li+]
InChIKey: MSNFEQOPGDWXDX-BOXHHOBZSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 508.56, ALogP 6.52, HBA 6, HBD 2, PSA 94.45, QED 0.09
Compound (SMILES): CNC(=O)c1cnc2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1O
InChIKey: OFHRGGQMKVFHNL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 375.38, ALogP 2.24, HBA 5, HBD 3, PSA 108.39, QED 0.65
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2.O=[N+]([O-])[O-]
InChIKey: NEDVJZNVOSNSHF-NHKWWXMUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: ZFUZGEOETNSCRP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.4, ALogP 3.71, HBA 8, HBD 0, PSA 102.92, QED 0.47
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc12
InChIKey: FEZHYTSWKSJAKR-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 411.46, ALogP 4.22, HBA 4, HBD 2, PSA 60.5, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: HXLUHRHSBSLZJT-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 398.57, ALogP 3.91, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)CSc2ncc3c(n2)-c2ccc(Cl)cc2N(Cc2ccccc2)S3(=O)=O)cc1
InChIKey: VSOREIIUUHSIRV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 567.09, ALogP 4.92, HBA 7, HBD 1, PSA 101.49, QED 0.24
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1OCC
InChIKey: OOWFQANZXYYCDR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 398.53, ALogP 1.81, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc2nc(CCc3ccccc3)oc2c1
InChIKey: LNLYRPXQLILAEK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.43, ALogP 4.65, HBA 5, HBD 1, PSA 81.43, QED 0.48
Compound (SMILES): COc1ccc(OCCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIKey: XSCGKSNSSRVHNM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 413.26, ALogP 3.74, HBA 6, HBD 1, PSA 86.75, QED 0.5
Compound (SMILES): Cl.Cl.NCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: HBLCYSFLYMHCBM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.31, ALogP 0.47, HBA 4, HBD 2, PSA 85.08, QED 0.83
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCc3ccc(C)cc3)c3ccccc3c2=O)cc1
InChIKey: CSYFYNJILLTMQO-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 412.49, ALogP 4.28, HBA 4, HBD 1, PSA 60.33, QED 0.51
Compound (SMILES): COc1ccc(-c2cc3ccc(OC)cc3cn2)cc1
InChIKey: ILMGOLLIYBEXDM-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COC(=O)N(/C=C/c1ccc(OC)cc1)CCc1ccc(OC)c(OC)c1
InChIKey: LJTPLAGSUAQXJO-ACCUITESSA-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 371.43, ALogP 3.99, HBA 5, HBD 0, PSA 57.23, QED 0.7
Compound (SMILES): CCc1nc2ccccc2n1CCCCOc1ccc(C)cc1
InChIKey: FYDPJDWEKXZTKX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 308.43, ALogP 4.77, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)c1
InChIKey: YIMIPGFQDNCZEY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.47, ALogP 3.49, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(CCC#N)c2=O)cc1
InChIKey: FGMXLQAFZHCMEU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.43, ALogP 3.52, HBA 8, HBD 1, PSA 105.72, QED 0.53
Compound (SMILES): C=C(C)C(O)/C=C/c1ccc(OC)cc1
InChIKey: OJNLKIJZNKOQNU-RMKNXTFCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 204.27, ALogP 2.65, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): CN(C)c1ccc(-c2cncnc2Nc2ccccc2)cc1
InChIKey: PRCJVNOOAOBQSW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.37, ALogP 3.95, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)Nc2cc(Cl)cc(Cl)c2)c(C)o1
InChIKey: YMTOAQFHVJLPEW-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 453.35, ALogP 4.82, HBA 5, HBD 1, PSA 89.27, QED 0.58
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(SCc3cccc(C)c3)nc3cccnc32)cc1
InChIKey: JUIDWWDQWVFRBM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.6, ALogP 4.85, HBA 6, HBD 1, PSA 69.04, QED 0.27
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cnc(Oc4ccccc4)nc32)cc1
InChIKey: BAARRVDYHOBEOI-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 360.37, ALogP 3.29, HBA 7, HBD 0, PSA 79.13, QED 0.56
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccc2C)nc2ccccc12
InChIKey: ZWQBSEAYPMVKJR-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.4, ALogP 3.15, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3=CC[C@@H]4CC(O)CC[C@@]4(C)C3CC[C@]21C
InChIKey: IZVFFXVYBHFIHY-RDRAPVSESA-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 386.66, ALogP 7.39, HBA 1, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIKey: YIMZMKFRACJFRM-ZEQRLZLVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 643.78, ALogP 4.43, HBA 9, HBD 4, PSA 177.81, QED 0.12
Compound (SMILES): Cc1cccc(-c2nc(CSCC(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)o2)c1
InChIKey: ZSRFLSZOSGHNHJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 449.62, ALogP 5.16, HBA 5, HBD 0, PSA 49.58, QED 0.52
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3ccc(C(=O)N(C)C)cc3)cc12
InChIKey: CNONFIYLNOHALE-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 377.45, ALogP 2.55, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCOC)c2n1
InChIKey: XCLYTSNODYFHNG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 343.36, ALogP 2.07, HBA 7, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4ccccc4C)oc3C)CC2)cc1
InChIKey: PZXLCLWOXDGNRO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.58, ALogP 4.84, HBA 4, HBD 1, PSA 58.37, QED 0.58
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)c1ccc2nc(CCc3ccccc3)oc2c1
InChIKey: CLXQDSUKYDVOHU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.59, ALogP 4.69, HBA 5, HBD 1, PSA 61.61, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1
InChIKey: GXGQKKUDNVILJX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.55, ALogP 2.99, HBA 4, HBD 2, PSA 91.5, QED 0.59
Compound (SMILES): CCOC(=O)CCN1C(=O)[C@@H]2[C@H]3C(=CC[C@H]2C1=O)C(=O)[C@H]1O[C@H]1[C@H]3O
InChIKey: XQDIPTOVZTYJFM-VBJLPWRWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.34, ALogP -0.8, HBA 7, HBD 1, PSA 113.51, QED 0.4
Compound (SMILES): COC(=O)c1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: IUFFVQQLFWTNOL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69541 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 360.37, ALogP 3.65, HBA 6, HBD 0, PSA 74.33, QED 0.52
Compound (SMILES): CC(C)c1ccc(NC(=O)CN2C(=O)C3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)cc1
InChIKey: YUAJTWWWVLDORZ-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 489.57, ALogP 4.87, HBA 4, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1noc2c1CCc1ccccc1-2
InChIKey: IAIOYYRVPMGOSB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.3, ALogP 3.97, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: XJWFISOQTQLFDX-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 358.4, ALogP 3.1, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): CSc1ccc(CNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)cc1
InChIKey: NVTFZGYMOKAEPZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.49, ALogP 3.82, HBA 5, HBD 1, PSA 55.51, QED 0.49
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CN(c1ccccc1)C2
InChIKey: LDEFXRNMLZKZHD-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 324.4, ALogP 3.57, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)COc1ccc(Cl)cc1
InChIKey: RLQNWMVZHUAFJO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.85, ALogP 4.4, HBA 5, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): O=c1c(-c2cccs2)nc2cncnc2n1Cc1ccccc1
InChIKey: FCRLKKXGYSNCFH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.38, ALogP 2.96, HBA 6, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): COc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)ccc1OCC(C)C
InChIKey: ATVYBMCROIVRMX-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 473.53, ALogP 5.16, HBA 6, HBD 2, PSA 100.82, QED 0.37
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2CCC2=CCCCC2)cc1
InChIKey: VPAXZFIPHVTEJN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.59, ALogP 5.45, HBA 4, HBD 1, PSA 78.95, QED 0.39
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCN(C(=O)N2CCOc3ccccc32)CC1
InChIKey: FJIBJGRJMKUMHE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.52, ALogP 3.72, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1
InChIKey: CPDYZQONKYSPIH-FYYLOGMGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 553.34, ALogP 4.85, HBA 7, HBD 0, PSA 105.35, QED 0.33
Compound (SMILES): COc1cc(Nc2nc(SCc3ccccc3F)nc3ccccc23)cc(OC)c1
InChIKey: JRONILLZYAJBMA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.5, ALogP 5.82, HBA 6, HBD 1, PSA 56.27, QED 0.3
Compound (SMILES): COC(=O)c1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)ccc1Cl
InChIKey: ALNZHONMYFWNJK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 482.95, ALogP 4.92, HBA 7, HBD 2, PSA 110.28, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1Br)C1CCCN(C(=O)N2CCOc3ccccc32)C1
InChIKey: QABNOQRMOOLQSE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.36, ALogP 3.8, HBA 3, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: WEUCDJCFJHYFRL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.86, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1OC
InChIKey: RCIDJPSFTAJACK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.46, ALogP 4.85, HBA 7, HBD 1, PSA 74.73, QED 0.49
Compound (SMILES): COc1cccc(-c2cncnc2NCCc2cnc[nH]2)c1
InChIKey: ITGVOESUZRFQRF-UHFFFAOYSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 295.35, ALogP 2.53, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): COc1ccc(OC2C=CC(c3ccccc3)OC2CO)c(C(C)(C)C)c1
InChIKey: LVONHWRLBWQDCP-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.47, ALogP 4.43, HBA 4, HBD 1, PSA 47.92, QED 0.79
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccccc4F)ncn3n2)cc1
InChIKey: MPZITILWYQTRIT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.41, ALogP 2.02, HBA 7, HBD 1, PSA 90.52, QED 0.53
Compound (SMILES): COc1ccc(N2CC(c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)CC2=O)cc1Cl
InChIKey: ARDPZPLOODNVOT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 459.89, ALogP 3.94, HBA 8, HBD 0, PSA 96.15, QED 0.52
Compound (SMILES): CSc1cccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c1
InChIKey: ZDTDBUDLJYYBIS-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 410.5, ALogP 2.19, HBA 7, HBD 3, PSA 114.93, QED 0.49
Compound (SMILES): CC1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1
InChIKey: XPLLUAWBMFUUSN-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 311.36, ALogP 3.19, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): Cc1cccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(Br)o3)nc12
InChIKey: APODFDCRPDMCGI-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 426.27, ALogP 5.18, HBA 6, HBD 1, PSA 60.93, QED 0.49
Compound (SMILES): Cc1ccc(-c2nc3nc(C)cc(Nc4ccccc4O)n3n2)cc1
InChIKey: ZCOSPHPERFSEQD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.38, ALogP 3.86, HBA 6, HBD 2, PSA 75.34, QED 0.56
Compound (SMILES): O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc([N+](=O)[O-])s1
InChIKey: FODSSOUUELKEJI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 359.36, ALogP 2.45, HBA 7, HBD 0, PSA 102.11, QED 0.46
Compound (SMILES): CN1CCc2nc3sc(C(=O)Nc4cccc(C#N)c4)c(N)c3cc2C1
InChIKey: PXFSGGNWQFIKOK-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 363.45, ALogP 2.99, HBA 6, HBD 2, PSA 95.04, QED 0.73
Compound (SMILES): O=C(OCc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: FVLPDXZCQILJAJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 410.35, ALogP 3.81, HBA 6, HBD 0, PSA 81.91, QED 0.42
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccccc3)N(C)C)c2)cc1
InChIKey: PGMDWBTVIQYXDF-UHFFFAOYSA-N
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  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 467.59, ALogP 3.92, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): Cc1ccccc1/C=C/C(=O)c1ccc([N+](=O)[O-])o1
InChIKey: VDSCLTOCMXBRKP-VOTSOKGWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.25, ALogP 3.39, HBA 4, HBD 0, PSA 73.35, QED 0.36
Compound (SMILES): COc1ccccc1-c1nc(N2CCN(C)CC2)c2ccccc2n1
InChIKey: WHXVCRCGEXFWOP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.42, ALogP 3.06, HBA 5, HBD 0, PSA 41.49, QED 0.74