lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)cc1
InChIKey: VLBNCOOMAGSRKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 405.5, ALogP 3.44, HBA 6, HBD 1, PSA 88.49, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)cc1
InChIKey: MATFYLMKSWRGBD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.47, ALogP 5.36, HBA 5, HBD 0, PSA 45.4, QED 0.56
Compound (SMILES): O=Cc1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)c1
InChIKey: MMBPHWOPDATYED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 390.49, ALogP 4.16, HBA 6, HBD 0, PSA 62.47, QED 0.62
Compound (SMILES): N#Cc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)ccc1F
InChIKey: ZHQAOMPIZURZTC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 405.48, ALogP 4.36, HBA 6, HBD 0, PSA 69.19, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)cc1
InChIKey: GEZPPVOYIBDUOD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 387.49, ALogP 4.22, HBA 6, HBD 0, PSA 69.19, QED 0.67
Compound (SMILES): c1cncc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)c1
InChIKey: ANRYAIYMUARPOY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 363.47, ALogP 3.74, HBA 6, HBD 0, PSA 58.29, QED 0.71
Compound (SMILES): c1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)ccn1
InChIKey: YSXLORQICDKXPN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.47, ALogP 3.74, HBA 6, HBD 0, PSA 58.29, QED 0.71
Compound (SMILES): c1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)nc1
InChIKey: BSHQFIFFNNPKCD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 363.47, ALogP 3.74, HBA 6, HBD 0, PSA 58.29, QED 0.71
Compound (SMILES): N#Cc1cncc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)c1
InChIKey: VRXIDMZVQRZXIS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.48, ALogP 3.61, HBA 7, HBD 0, PSA 82.08, QED 0.68
Compound (SMILES): Nc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)cn1
InChIKey: ILZOXOXMCMRNKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 378.48, ALogP 3.32, HBA 7, HBD 1, PSA 84.31, QED 0.75
Compound (SMILES): Fc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)cn1
InChIKey: JIJNJPCXFAUXBT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.46, ALogP 3.88, HBA 6, HBD 0, PSA 58.29, QED 0.64
Compound (SMILES): Cc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)ccn1
InChIKey: FIGXXWOOZXCOOF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 377.49, ALogP 4.05, HBA 6, HBD 0, PSA 58.29, QED 0.69
Compound (SMILES): COc1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)ccn1
InChIKey: ZLJIWWRINQUCKU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 393.49, ALogP 3.75, HBA 7, HBD 0, PSA 67.52, QED 0.67
Compound (SMILES): COc1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)n1
InChIKey: BEYMZVUPYAOIOB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 393.49, ALogP 3.75, HBA 7, HBD 0, PSA 67.52, QED 0.67
Compound (SMILES): Clc1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)n1
InChIKey: SQSFRQJPEYSNDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.91, ALogP 4.39, HBA 6, HBD 0, PSA 58.29, QED 0.61
Compound (SMILES): Cc1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)n1
InChIKey: DDROFLAZEAEXMN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.49, ALogP 4.05, HBA 6, HBD 0, PSA 58.29, QED 0.69
Compound (SMILES): Cc1cccnc1-c1cnc2nc(N3CCC(N4CCCCC4)CC3)oc2c1
InChIKey: VBNSACCZQPDRAM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.49, ALogP 4.05, HBA 6, HBD 0, PSA 58.29, QED 0.69
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)n1
InChIKey: WKAKCPNTVKYXJH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 431.46, ALogP 4.76, HBA 6, HBD 0, PSA 58.29, QED 0.6
Compound (SMILES): CCc1cccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)n1
InChIKey: VBUVGSCCBSYFOT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.52, ALogP 4.3, HBA 6, HBD 0, PSA 58.29, QED 0.66
Compound (SMILES): c1cc2c(c(-c3cnc4nc(N5CCC(N6CCCCC6)CC5)oc4c3)c1)OCCO2
InChIKey: DVCFDHQNWPIUNS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 420.51, ALogP 4.12, HBA 7, HBD 0, PSA 63.86, QED 0.63
Compound (SMILES): O=C1Cc2cc(-c3cnc4nc(N5CCC(N6CCCCC6)CC5)oc4c3)ccc2N1
InChIKey: KJQNMSKDSUGJMY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.51, ALogP 3.84, HBA 6, HBD 1, PSA 74.5, QED 0.7
Compound (SMILES): O=c1nc[nH]c2cc(-c3cnc4nc(N5CCC(N6CCCCC6)CC5)oc4c3)ccc12
InChIKey: NVRMIMQONQVGHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.51, ALogP 3.58, HBA 7, HBD 1, PSA 91.15, QED 0.53
Compound (SMILES): COc1ccnc2c(-c3cnc4nc(N5CCC(N6CCCCC6)CC5)oc4c3)cccc12
InChIKey: CRGIVHAIVXZOCG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.55, ALogP 4.9, HBA 7, HBD 0, PSA 67.52, QED 0.44
Compound (SMILES): c1cnc2c(-c3cnc4nc(N5CCC(N6CCCCC6)CC5)oc4c3)cccc2c1
InChIKey: OGUOOIGIPTUHSX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 413.53, ALogP 4.89, HBA 6, HBD 0, PSA 58.29, QED 0.48
Compound (SMILES): Cc1nnc2ccc(-c3cnc4nc(N5CCC(N6CCCCC6)CC5)oc4c3)cn12
InChIKey: LMKZEVVMQORNEZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 417.52, ALogP 3.7, HBA 8, HBD 0, PSA 75.59, QED 0.5
Compound (SMILES): O=c1ccnc2ccc(-c3cnc4nc(N5CCC(N6CCCCC6)CC5)oc4c3)cn12
InChIKey: JFZFVXXUKMKJIL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.51, ALogP 3.35, HBA 8, HBD 0, PSA 79.77, QED 0.49
Compound (SMILES): O=c1ccnc2c(-c3cnc4nc(N5CCC(N6CCCCC6)CC5)oc4c3)cccn12
InChIKey: FNQOJOQCHZMFGH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.51, ALogP 3.35, HBA 8, HBD 0, PSA 79.77, QED 0.49
Compound (SMILES): c1cc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)n2nccc2c1
InChIKey: NUJOTGYKFPUQJP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.5, ALogP 3.99, HBA 7, HBD 0, PSA 62.7, QED 0.52
Compound (SMILES): c1cn2c(-c3cnc4nc(N5CCC(N6CCCCC6)CC5)oc4c3)cnc2cn1
InChIKey: XSTSMHYXGSASSG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 403.49, ALogP 3.39, HBA 8, HBD 0, PSA 75.59, QED 0.52
Compound (SMILES): c1cnc2nc(N3CCC(N4CCCCC4)CC3)oc2c1
InChIKey: KBTIIRRRLNQBTC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 286.38, ALogP 2.68, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): Brc1cnc2nc(N3CCC(N4CCCCC4)CC3)oc2c1
InChIKey: FMKKRQJRAVCNSA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cell membrane after 30 mins by Scintillation counting
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.27, ALogP 3.44, HBA 5, HBD 0, PSA 45.4, QED 0.82
Compound (SMILES): O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc(Br)cc2)=N1
InChIKey: SYYWHQJNQNTVHC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 479.2, ALogP 4.99, HBA 4, HBD 0, PSA 45.03, QED 0.61
Compound (SMILES): Cc1ccc(C2CC(c3ccc(Br)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: UIDCZJGQYLGZEO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 414.33, ALogP 4.54, HBA 4, HBD 0, PSA 45.03, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: BZFPYVHUYNZICS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.33, ALogP 4.24, HBA 5, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3)C2)cc1
InChIKey: OQVSAKUFJLVWSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 335.43, ALogP 3.78, HBA 4, HBD 0, PSA 45.03, QED 0.84
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(F)cc3)C2)cc1
InChIKey: NTCYROXBTZYTDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.42, ALogP 3.91, HBA 4, HBD 0, PSA 45.03, QED 0.82
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: RTGHDFBNYWRBCB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 369.88, ALogP 4.43, HBA 4, HBD 0, PSA 45.03, QED 0.79
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Br)cc3)C2)cc1
InChIKey: DMSGOCXLZYJECI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.33, ALogP 4.54, HBA 4, HBD 0, PSA 45.03, QED 0.73
Compound (SMILES): Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(C)cc3)C2)cc1
InChIKey: VPPXRIQJRSEVGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 349.46, ALogP 4.08, HBA 4, HBD 0, PSA 45.03, QED 0.82
Compound (SMILES): COc1ccc(C2CC(c3ccc(C)cc3)=NN2C2=NC(=O)CS2)cc1
InChIKey: IOFSQNYFJYCKST-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 365.46, ALogP 3.78, HBA 5, HBD 0, PSA 54.26, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3)C2)cc1
InChIKey: MHPKGGGCCZJCKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 351.43, ALogP 3.48, HBA 5, HBD 0, PSA 54.26, QED 0.85
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(F)cc3)C2)cc1
InChIKey: CVXCGOOTIVLTGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.42, ALogP 3.61, HBA 5, HBD 0, PSA 54.26, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: ZJGVRTUMQUFUOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 385.88, ALogP 4.13, HBA 5, HBD 0, PSA 54.26, QED 0.8
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Br)cc3)C2)cc1
InChIKey: VYIOEWGYVSVAKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.33, ALogP 4.24, HBA 5, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(C)cc3)C2)cc1
InChIKey: JHKMFBABCJZIJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.46, ALogP 3.78, HBA 5, HBD 0, PSA 54.26, QED 0.83
Compound (SMILES): COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(OC)cc3)C2)cc1
InChIKey: QATSQOZRVCGSQI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged human recombinant cytoplasmic domain of EGFR expressed in baculovirus infected insect Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.46, ALogP 3.48, HBA 6, HBD 0, PSA 63.49, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
InChIKey: JCZRVLWDCPUWKW-UBKPWBPPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.65, ALogP 3.57, HBA 6, HBD 2, PSA 121.9, QED 0.33
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(O)cc1
InChIKey: QVEDXOJKSBOJFM-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 285.26, ALogP 2.06, HBA 5, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: SGIUPSNOFYYWMP-UDWIEESQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 320.35, ALogP 3.32, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: GJRUGAROKNDLDX-OQLLNIDSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of recombinant Coxsackievirus B3 3C protease expressed in Escherichia coli BL21 (DE3) preincubated for 5 mins followed by addition of NMA-EALFQGPPVK-DNP-rrr-NH2 as substrate measured up to 2 hrs by FRET-based enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: RGNFUPWYQNYCNG-XDHOZWIPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 340.4, ALogP 3.17, HBA 4, HBD 2, PSA 78.76, QED 0.57
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/NC(=S)N[C@@H]1CN2CCC1CC2
InChIKey: XFQFDFWONSBRIF-MLHZQLSASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 354.48, ALogP 2.44, HBA 4, HBD 3, PSA 59.89, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: VORXYMOQTYOBOX-UDWIEESQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 383.43, ALogP 2.82, HBA 5, HBD 3, PSA 107.86, QED 0.46
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc(N)cc2)ccc1O
InChIKey: MVSWEYUVMLRICA-CXUHLZMHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.36, ALogP 1.3, HBA 6, HBD 3, PSA 114.01, QED 0.44
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(O)cc1
InChIKey: XANKWYYKEREIDY-MHWRWJLKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 2.16, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): CCCCCc1cc(C(=O)N/N=C(\C)c2ccc(O)c(OC)c2)c2ccccc2n1
InChIKey: VCSWBAIUTHNMMY-WGOQTCKBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 4.84, HBA 5, HBD 2, PSA 83.81, QED 0.32
Compound (SMILES): OC[C@@H]1O[C@H](n2cnc3c(NCCc4ccc(O)c(O)c4)ncnc32)[C@@H](O)[C@@H]1O
InChIKey: LJSCNWRFGRIEQT-OGIUKLMXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.4, ALogP -0.5, HBA 11, HBD 6, PSA 166.01, QED 0.3
Compound (SMILES): Nc1ccc(S(=O)(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: WTLVWGZISQYGAK-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.33, ALogP 1.49, HBA 6, HBD 2, PSA 127.69, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccccc2O)cc1
InChIKey: DPUVCYHYDOCXKP-MHWRWJLKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 2.46, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cccc3ccccc23)cc1
InChIKey: DFHXBZFYJLGTFU-LDADJPATSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.38, ALogP 3.06, HBA 5, HBD 1, PSA 101.67, QED 0.43
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3c(C)[nH]c(=O)[nH]c3=S)ccc21
InChIKey: UXWLQXZBZXAXQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.46, ALogP 4.12, HBA 4, HBD 3, PSA 82.68, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIKey: ZLEXMGDSSQQDGN-REZTVBANSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 312.28, ALogP 1.91, HBA 6, HBD 1, PSA 78.38, QED 0.69
Compound (SMILES): O=C1CN(c2cccc(C(F)(F)F)c2)C(=O)CN1/N=C/c1ccc(O)c(O)c1
InChIKey: HLRPWOJNBHABAJ-GZIVZEMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.32, ALogP 2.33, HBA 5, HBD 2, PSA 93.44, QED 0.62
Compound (SMILES): Nc1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1
InChIKey: KSADDCJTUPKYNM-VGOFMYFVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.24, ALogP 1.53, HBA 6, HBD 2, PSA 123.76, QED 0.38
Compound (SMILES): COc1cccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(O)c2)c1
InChIKey: MWQFECMIRHKTMK-KPZWWZAWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.59
Compound (SMILES): Nc1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIKey: SLPFHVAXJGXOMS-LZYBPNLTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.34, ALogP 1.31, HBA 6, HBD 2, PSA 103.01, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccncc1
InChIKey: XBMCOYHOYXSRDF-LZYBPNLTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.69, ALogP 2.2, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: NBSCXBJCCKOGPU-YBFXNURJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 2.94, HBA 3, HBD 2, PSA 66.48, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(O)c(CN(C)C)c2)cc1
InChIKey: HSMCOUDGGGGSNH-YBFXNURJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.38, ALogP 2.23, HBA 5, HBD 2, PSA 74.16, QED 0.63
Compound (SMILES): COc1ccc2ccccc2c1/C=N\NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: YHONUWNAKKJDIE-IWIPYMOSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 360.46, ALogP 4.91, HBA 3, HBD 1, PSA 50.69, QED 0.53
Compound (SMILES): O=S(=O)(N/N=C/c1cc(Cl)ccc1O)c1cc(Cl)c(Cl)cc1Cl
InChIKey: CVECOZAJZRETHT-NGYBGAFCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 414.1, ALogP 4.32, HBA 4, HBD 2, PSA 78.76, QED 0.44
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: YTMMUBJPDWUYOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 314.37, ALogP 3.97, HBA 6, HBD 3, PSA 74.61, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: HSROVYYCGBKLEL-MHWRWJLKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 299.29, ALogP 2.37, HBA 5, HBD 1, PSA 93.83, QED 0.52
Compound (SMILES): CNc1ccccc1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: VXGCABIGJRAMHU-LICLKQGHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 298.3, ALogP 2.4, HBA 5, HBD 2, PSA 96.63, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1O
InChIKey: HHNUQTWHVVKYHD-NTUHNPAUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 291.29, ALogP 2.13, HBA 6, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cc(I)c(O)c(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: NYEIMKJWTQNQBX-FRKPEAEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 481.66, ALogP 2.87, HBA 6, HBD 2, PSA 121.9, QED 0.29
Compound (SMILES): O=[N+]([O-])c1cc(I)cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1O
InChIKey: LCZSKHLJRWMJIU-FRKPEAEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 481.65, ALogP 2.87, HBA 6, HBD 2, PSA 121.9, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: DFOYMPGCMOGNON-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.34, ALogP 1.62, HBA 7, HBD 2, PSA 131.13, QED 0.46
Compound (SMILES): CNc1ccccc1C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: ZQALNKIFVKHAQU-CIAFOILYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 3.35, HBA 4, HBD 3, PSA 73.72, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: VLVJIQLQZUBUMO-RIYZIHGNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.31, ALogP 1.52, HBA 8, HBD 2, PSA 165.04, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: PKTWGBKIDPYHEH-MHWRWJLKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.29, ALogP 2.37, HBA 5, HBD 1, PSA 93.83, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: IGNJYQFJDSQAGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.38, ALogP 2.99, HBA 7, HBD 4, PSA 106.84, QED 0.43
Compound (SMILES): C=CCc1cc(O)c(O)c(-c2cc(CC=C)cc(OC)c2O)c1
InChIKey: ZABDORWWQVSSDH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to recombinant human N-terminal GSt-tagged TNKS1 (1000 to 1328 residues) expressed in baculovirus infected Sf9 cells by surface plasmon resonance analysis
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 312.37, ALogP 3.94, HBA 4, HBD 3, PSA 69.92, QED 0.56
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]3(CC=C(C)C)C4=O)C2=O
InChIKey: LWIGRTRTVVPXOZ-DLPQTZSGSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta using TMB substrate after 15 mins by spectrophotometer analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 464.56, ALogP 4.97, HBA 6, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@@]14O2
InChIKey: XUYFKRZDNDQABJ-DLPQTZSGSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta using TMB substrate after 15 mins by spectrophotometer analysis
Measurement: IC50 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 464.56, ALogP 4.97, HBA 6, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)C=C(c5ccccc5)O[C@]431)C2=O
InChIKey: SYBRFNJWSYEIKU-JFNFQBNASA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta using TMB substrate after 15 mins by spectrophotometer analysis
Measurement: IC50 = 41650 nM (pChEMBL 4.380000114440918)
Descriptors: MW 390.48, ALogP 4.41, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): CC(C)=CCc1cc(C2=CC(=O)C3=C[C@@H]4C[C@H]5C(C)(C)O[C@@](CC=C(C)C)(C4=O)[C@@]35O2)ccc1O
InChIKey: DPCFFOBSDPKXEL-TTYMUKSTSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta using TMB substrate after 15 mins by spectrophotometer analysis
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.6, ALogP 5.63, HBA 5, HBD 1, PSA 72.83, QED 0.56
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(=O)c3ccccc3oc12
InChIKey: ABGJIAQFBKKJIR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta using TMB substrate after 15 mins by spectrophotometer analysis
Measurement: IC50 = 13140 nM (pChEMBL 4.880000114440918)
Descriptors: MW 296.32, ALogP 3.87, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O
InChIKey: ZWXWLIRGVCGFJK-WLMSZQSKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta using TMB substrate after 15 mins by spectrophotometer analysis
Measurement: IC50 = 24160 nM (pChEMBL 4.619999885559082)
Descriptors: MW 364.44, ALogP 4.05, HBA 4, HBD 0, PSA 52.6, QED 0.74
Compound (SMILES): CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O
InChIKey: XZPYBDPGHSLINX-IMLJYELXSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta using TMB substrate after 15 mins by spectrophotometer analysis
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 380.44, ALogP 3.76, HBA 5, HBD 1, PSA 72.83, QED 0.79
Compound (SMILES): CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)CC(C)O[C@]431)C2=O
InChIKey: REMHECGSDXLQKX-QVWRPPTISA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta using TMB substrate after 15 mins by spectrophotometer analysis
Measurement: IC50 = 40270 nM (pChEMBL 4.389999866485596)
Descriptors: MW 330.42, ALogP 3.15, HBA 4, HBD 0, PSA 52.6, QED 0.73
Compound (SMILES): CC(C)n1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: SRWDXYXZNVIWLX-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 355.48, ALogP 3.74, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): Cc1n[nH]c(=O)cc1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: OVNSLCAMMBQZNV-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): Cc1n[nH]c(=O)cc1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ZLVGQXFVHCGGPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): Cc1n[nH]c(=O)cc1-c1ccc(OCCCN2CCCCCC2)cc1
InChIKey: PNKGJBPTSCNELU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 341.46, ALogP 3.39, HBA 4, HBD 1, PSA 58.22, QED 0.82
Compound (SMILES): Cc1nn(C)c(=O)cc1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: FVBMQXFSNPPRRM-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.46, ALogP 3.01, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): Cc1nn(C)c(=O)cc1-c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ZDCLGHCQWVFXJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 341.46, ALogP 3.01, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(-c2cnn(-c3ccccn3)c(=O)c2)cc1
InChIKey: HBDLBTSITBUDIR-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.49, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc(OCCCN3CCCCC3)cc2)cnn1-c1ccccn1
InChIKey: XBRKSAQXTGMBRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 390.49, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc(OCCCN3CCCCCC3)cc2)cnn1-c1ccccn1
InChIKey: YNRFAWWXOCTZKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 404.51, ALogP 3.94, HBA 6, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): Cc1cccc(-n2ncc(-c3ccc(OCCCN4CCC[C@H]4C)cc3)cc2=O)n1
InChIKey: ZKBYTERDWDMGKM-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 404.51, ALogP 3.86, HBA 6, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): Cc1cccnc1-n1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: DLAXWULAMBVPFO-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 404.51, ALogP 3.86, HBA 6, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): Cc1nn(-c2ccccn2)c(=O)cc1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: ZROXYPDPKXBHHW-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 404.51, ALogP 3.86, HBA 6, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): Cc1cccnc1-n1nc(C)c(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: DACDBRYFJUJEAA-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 418.54, ALogP 4.16, HBA 6, HBD 0, PSA 60.25, QED 0.54
Compound (SMILES): Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NN2C
InChIKey: UYIVCPRWMLOCSB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4-BD1 by isothermal titration calorimetry
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 323.79, ALogP 3.43, HBA 5, HBD 0, PSA 46.31, QED 0.69