lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CN(c1ccccc1)C2
InChIKey: YOWUXRRJVBZRHQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.41, ALogP 3.79, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C1CC(c2nc3ccccc3n2CCCCOc2ccccc2)CN1c1ccccc1Cl
InChIKey: MUPPRFUROFCWCS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 459.98, ALogP 6.07, HBA 4, HBD 0, PSA 47.36, QED 0.3
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N(C)C)nc32)c1
InChIKey: NVJLABOCTFNIAL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.47, ALogP 3.04, HBA 8, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-YMBRHYMPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)[C@@H]2[C@H]3C4COC(O4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)cc1
InChIKey: WATWLKMHBUEMTE-ADXRZUIDSA-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 387.44, ALogP 3.02, HBA 5, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): CN1C[C@@H](C(=O)N[C@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21.CS(=O)(=O)O
InChIKey: ADYPXRFPBQGGAH-ITGAKCKCSA-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 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)C1CC2OC3=O
InChIKey: XUSYGBPHQBWGAD-RUZSNYSVSA-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 330.42, ALogP 4.29, HBA 4, HBD 2, PSA 66.76, QED 0.6
Compound (SMILES): O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: ULDIRBDOQHSTDL-SFHVURJKSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.46, ALogP 4.7, HBA 5, HBD 0, PSA 49.33, QED 0.6
Compound (SMILES): CN1CCc2ccc3c4c2[C@]1(C)Cc1cccc(c1-4)OCO3
InChIKey: IIYPQFFWVOUFAF-IBGZPJMESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Confirmation Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1479 ]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.34, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4c(C)noc4C)ncn3)c2c1
InChIKey: FJVAQLLFUVJPFW-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 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.42, ALogP 3.89, HBA 6, HBD 2, PSA 88.86, QED 0.54
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: MHQGYPZARZIPDM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.59, ALogP 3.21, HBA 9, HBD 0, PSA 72.08, QED 0.4
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2)cc1Cl
InChIKey: WCQJOHBPPVCAJT-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 365.82, ALogP 4.53, HBA 6, HBD 1, PSA 64.86, QED 0.58
Compound (SMILES): CC(NC(=O)c1ccc(NC(=O)c2nsc3ccccc23)cc1)c1ccccc1
InChIKey: BWLDLAIYRTYQHE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.49, ALogP 5.04, HBA 4, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N/N=C2/C(=O)c3c(C)cc(C)cc3CC2(C)C)cc1
InChIKey: JLXKWJGTZIPHBG-ATJXCDBQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.45, ALogP 3.86, HBA 4, HBD 1, PSA 67.76, QED 0.84
Compound (SMILES): C=C1C(=O)OC2CC1C(OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O
InChIKey: WMGWWFHPPNGBBT-UDGFQABDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.49, ALogP 4.01, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)NCCc1nc2ccccc2n1CCCCOc1ccc(Cl)cc1
InChIKey: ACDHODYVZJSQEN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 427.98, ALogP 5.25, HBA 4, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): COC(=O)[C@@]1(C)CCC[C@@]2(C)c3ccc(O)c(C(C)C)c3CCC21
InChIKey: VEJJMTHWRMKGKN-FUKGKQRISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.47, ALogP 4.7, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CCN(Cc1cccs1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: KBEZZFIQPRMPRG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 389.48, ALogP 5.11, HBA 6, HBD 0, PSA 47.48, QED 0.47
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)C1c1ccco1)c1ccco1
InChIKey: POOJYGRXTKHOHJ-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  56800 nM (pChEMBL 4.245999813079834)
Descriptors: MW 426.84, ALogP 4.92, HBA 7, HBD 1, PSA 96.78, QED 0.47
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc12
InChIKey: LWXAGIQRGNGMRF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.92, ALogP 4.59, HBA 4, HBD 2, PSA 60.5, QED 0.66
Compound (SMILES): O=c1ccc2cc(O[C@H]3OC(CO)C(O)C(O)C3O)c(O)cc2o1
InChIKey: XHCADAYNFIFUHF-IWFUIVNDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.28, ALogP -1.32, HBA 9, HBD 5, PSA 149.82, QED 0.43
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: DSPFSVGLZGLFSG-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 481.56, ALogP 2.81, HBA 9, HBD 1, PSA 90.1, QED 0.41
Compound (SMILES): CC/C=C\CC[C@H](OC(=O)c1ccc(Br)cc1)C1=CCCCC1=O
InChIKey: KVOMUTAIUBPIDP-LLHWWHOWSA-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 391.31, ALogP 5.4, HBA 3, HBD 0, PSA 43.37, QED 0.46
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: TUVWSFNZAMAFTH-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 = 12589.25 nM (pChEMBL 4.900000095367432)
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: 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 453.91, ALogP 4.33, HBA 7, HBD 1, PSA 89.77, QED 0.45
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Nc4cccc(OC)c4)nc32)c1
InChIKey: FVDIJPBSGHAKDC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.42, ALogP 3, HBA 8, HBD 1, PSA 91.16, QED 0.54
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(CCOC)c2n1
InChIKey: JACPBDNHBWGZKU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.4, ALogP 1.94, HBA 8, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): CC(OC(=O)c1cc(O)c2ccccc2c1O)C(=O)Nc1ccc(C(N)=O)cc1
InChIKey: KBLJJKCBSFLRHC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10110 nM (pChEMBL 5)
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: 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 328.38, ALogP 2.96, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: KQHDCPRCKVHGHC-MHZLTWQESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.56, ALogP 4.74, HBA 3, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@@H](COCC(F)(F)F)OP(=O)([O-])OCO.[Li+]
InChIKey: MSNFEQOPGDWXDX-BOXHHOBZSA-M
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 508.56, ALogP 6.52, HBA 6, HBD 2, PSA 94.45, QED 0.09
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: ZFUZGEOETNSCRP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
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: 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 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: 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 398.57, ALogP 3.91, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COc1ccc(-c2cc3ccc(OC)cc3cn2)cc1
InChIKey: ILMGOLLIYBEXDM-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(CCC#N)c2=O)cc1
InChIKey: FGMXLQAFZHCMEU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
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: 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 = 2511.9 nM (pChEMBL 5.599999904632568)
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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.37, ALogP 3.95, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccc2C)nc2ccccc12
InChIKey: ZWQBSEAYPMVKJR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.4, ALogP 3.15, HBA 4, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCOC)c2n1
InChIKey: XCLYTSNODYFHNG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.36, ALogP 2.07, HBA 7, HBD 1, PSA 81.93, QED 0.74
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: 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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.34, ALogP -0.8, HBA 7, HBD 1, PSA 113.51, QED 0.4
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: XJWFISOQTQLFDX-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.4, ALogP 3.1, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CN(c1ccccc1)C2
InChIKey: LDEFXRNMLZKZHD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.4, ALogP 3.57, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=c1c(-c2cccs2)nc2cncnc2n1Cc1ccccc1
InChIKey: FCRLKKXGYSNCFH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
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: 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 473.53, ALogP 5.16, HBA 6, HBD 2, PSA 100.82, QED 0.37
Compound (SMILES): CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: WEUCDJCFJHYFRL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 314.86, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): COc1cccc(-c2cncnc2NCCc2cnc[nH]2)c1
InChIKey: ITGVOESUZRFQRF-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 295.35, ALogP 2.53, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): Cc1ccccc1/C=C/C(=O)c1ccc([N+](=O)[O-])o1
InChIKey: VDSCLTOCMXBRKP-VOTSOKGWSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  83160 nM (pChEMBL 4.079999923706055)
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: 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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.42, ALogP 3.06, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): N#CCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
InChIKey: GLHTZJIOQVNEDB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.44, ALogP 3.41, HBA 8, HBD 0, PSA 93.69, QED 0.5
Compound (SMILES): CNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12
InChIKey: BUAWUYUQLBPGDW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.39, ALogP 3.4, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCN(C(C)C)C(C)C)nc(C)nc21
InChIKey: TZZAJBPMSURUIN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.56, ALogP 4.88, HBA 6, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CN(c1ncccn1)C2
InChIKey: LEJBBSOMHYOINR-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.35, ALogP 1.81, HBA 5, HBD 0, PSA 62.47, QED 0.85
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: OULWOPRNRGKOBX-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.37, ALogP 2.04, HBA 7, HBD 0, PSA 79.13, QED 0.72
Compound (SMILES): c1ccc2c(Nc3ccncc3)nc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: IGCGUEWRPBJQQD-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.36, ALogP 4.16, HBA 6, HBD 1, PSA 69.16, QED 0.6
Compound (SMILES): Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: WSLTYZVXORBNLB-SXOMAYOGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.45, ALogP 5.68, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: DEQITUUQPICUMR-MCESOPIDSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccoc3)nc3ccccc23)cc1
InChIKey: DNALVIRHKSVJHJ-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 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.31, ALogP 4.77, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1ccccc1-c1cncnc1NCCN1CCOCC1
InChIKey: OPVYXLGDTLRIDN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 314.39, ALogP 1.9, HBA 6, HBD 1, PSA 59.51, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccc2c(/N=N\c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1
InChIKey: GDHWAXDSTKHEAZ-DQRAZIAOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.41, ALogP 4.97, HBA 8, HBD 3, PSA 162.69, QED 0.17
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: GCCBQBDBZBWJBR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.87, ALogP 3.73, HBA 7, HBD 0, PSA 79.13, QED 0.45
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(C4CC4)c3n2)CC1
InChIKey: KYLRTXQPNKQOAM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.43, ALogP 2.08, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: MXRRRHLOBKCNDG-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 342.43, ALogP 4.84, HBA 5, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): COc1ccc2c(c1)OC1(O)COc3cc(OC)c(OC)cc3C1=C2
InChIKey: WEJZLJFKUYPPDV-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 342.35, ALogP 2.73, HBA 6, HBD 1, PSA 66.38, QED 0.93
Compound (SMILES): COc1cc(NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)cc(OC)c1OC
InChIKey: UZRJRZXGUYBCGF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.44, ALogP 3.18, HBA 8, HBD 2, PSA 112.55, QED 0.69
Compound (SMILES): COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(OC)nc32)cc1
InChIKey: JEURQJHCDAVPKS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.43, ALogP 2.98, HBA 7, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)nc2ccccn12
InChIKey: MJCOHADBDGBZFS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.48, ALogP 4.89, HBA 5, HBD 1, PSA 41.8, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: ZHKCBJBORAYSKM-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 5873 nM (pChEMBL 5.230000019073486)
Descriptors: MW 462.55, ALogP 3.36, HBA 5, HBD 2, PSA 104.39, QED 0.5
Compound (SMILES): Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(C)cc4)cs3)nc3cc(Cl)c(Cl)cc32)cc1
InChIKey: IVLYTCLGHVRWSZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 507.49, ALogP 8.3, HBA 5, HBD 1, PSA 42.74, QED 0.25
Compound (SMILES): COc1ccc(Oc2ncc3ncc(=O)n(C)c3n2)cc1
InChIKey: NJUYHMXBEYPWAO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 284.28, ALogP 1.52, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: WFYXPUYYGUVNTK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.4, ALogP 1.48, HBA 8, HBD 0, PSA 82.37, QED 0.66
Compound (SMILES): Nc1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C(F)(F)F)c1
InChIKey: YPUKNQXUXFXPBJ-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 424.78, ALogP 4.68, HBA 4, HBD 1, PSA 45.39, QED 0.56
Compound (SMILES): N[C@@H](C(=O)O)c1ccc(O)c(C(=O)O)c1
InChIKey: CHZBCZTXSTWCIG-SSDOTTSWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): COC(=O)N1CCC2(CCCN(C(=O)Nc3cccc(C#N)c3)C2)CC1
InChIKey: XEYPTLMTBIQIKN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.43, ALogP 3.03, HBA 4, HBD 1, PSA 85.67, QED 0.84
Compound (SMILES): CNC[C@H](Cc1ccccc1)NC[C@@H](Cc1cccc2ccccc12)NCCc1ccc(C)cc1
InChIKey: XZNLZOYTUILGIG-IOWSJCHKSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.69, ALogP 5.31, HBA 3, HBD 3, PSA 36.09, QED 0.25
Compound (SMILES): O=C(O)c1c2ccccc2cc2ccccc12
InChIKey: XGWFJBFNAQHLEF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 222.24, ALogP 3.69, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): N#Cc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: YUVPFBVVHXSPDD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.39, ALogP 4.18, HBA 5, HBD 1, PSA 74.49, QED 0.6
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: YZQUPRHBUVEFJU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.43, ALogP 3.08, HBA 7, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3cccc(C#N)c3)cc12
InChIKey: CTBGJTXJMKRAPU-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 340.39, ALogP 4.4, HBA 5, HBD 0, PSA 65.95, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)cc1
InChIKey: NYIAMZTVDFGSMO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.45, ALogP 4.59, HBA 5, HBD 0, PSA 45.4, QED 0.52
Compound (SMILES): CN(C)[C@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: HMEYVGGHISAPJR-IRFRORPLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NC3CC3)c2c1
InChIKey: WPRLQOGRJQZZOK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.33, ALogP 3.48, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCN(C)CC3)cc2)oc2c(Cl)cccc12
InChIKey: NNJRYSTVBBMUKZ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as effect on ssDNA annealing using ssDNA oligonucleotide by fluorescence-quenching assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 476, ALogP 4.36, HBA 5, HBD 1, PSA 82.86, QED 0.59
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-PZFSKNLTSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: ZITCPXFWRWVVKK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.58, ALogP 5.93, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: SEYDAWLUHLINNI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2ccccc2C(F)(F)F)ncn1
InChIKey: RTHGVNYOWXHPOT-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 333.31, ALogP 4.39, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): C[C@@H]1O[C@@H]2C3=C(C(=O)[C@H]4O[C@@H]4[C@H]3O)C1[C@H]1[C@H](C)OC=C3[C@H](O)[C@H]4O[C@H]4/C(=N\OCc4ccccc4)[C@@]321
InChIKey: QRFYGFOATRMXAG-UIIBHQSSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.51, ALogP 1.03, HBA 9, HBD 2, PSA 122.64, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: BWHGGLUTDCVLQU-ZZXKWVIFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 277.66, ALogP 3.74, HBA 4, HBD 0, PSA 73.35, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: JVRLFBAYFGXNJH-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 382.47, ALogP 4.61, HBA 4, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1
InChIKey: VUZANGBZKCNNBK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.36, ALogP 2.62, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: VQRKNRSPFPTZQW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.87, ALogP 4.01, HBA 8, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): COC.O=c1ccc2cc(O[C@H]3OC(CO)C(O)C(O)C3O)c(O)cc2o1
InChIKey: BAENCGSMZNUADW-DKMIXJNDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.35
Compound (SMILES): COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@H]1CO2
InChIKey: WDTAYDBPNYFWDR-VQTJNVASSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 555.66, ALogP 4.26, HBA 9, HBD 1, PSA 102.34, QED 0.3
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: WBTSNXWOVFHHFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.47, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): CO[C@@H]1COC(=O)CCC[C@@H](C)[C@H](OC)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C
InChIKey: SRKHWRSPVMPYFM-WJVLIYJYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 489.61, ALogP 3.23, HBA 7, HBD 1, PSA 100.16, QED 0.51
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C4CC4)c3n2)cc1
InChIKey: KGOQBMVYLWSLHE-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 404.4, ALogP 4.13, HBA 7, HBD 0, PSA 79.13, QED 0.5