lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)C1CCOC1=O
InChIKey: NNFGQLAZZSCGMQ-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 containing Photorhabdus luminescens LuxCDABE assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence after 4 to 5 hrs by bioluminescence assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 185.22, ALogP 0.47, HBA 3, HBD 1, PSA 55.4, QED 0.39
Compound (SMILES): CCCCCNC(=O)C1CCOC1=O
InChIKey: MUWWMEZRHVNMRU-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 containing Photorhabdus luminescens LuxCDABE assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence after 4 to 5 hrs by bioluminescence assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 199.25, ALogP 0.86, HBA 3, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): CCCCCCNC(=O)C1CCOC1=O
InChIKey: ZBCSWQRQTGEWJD-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 containing Photorhabdus luminescens LuxCDABE assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence after 4 to 5 hrs by bioluminescence assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 213.28, ALogP 1.25, HBA 3, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): CCCCCCCCNC(=O)C1CCOC1=O
InChIKey: CTLKKABCMYKWTH-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 containing Photorhabdus luminescens LuxCDABE assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence after 4 to 5 hrs by bioluminescence assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 241.33, ALogP 2.03, HBA 3, HBD 1, PSA 55.4, QED 0.4
Compound (SMILES): CCCCCCCCCCNC(=O)C1CCOC1=O
InChIKey: VNDFDUZHODFAMS-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 containing Photorhabdus luminescens LuxCDABE assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence after 4 to 5 hrs by bioluminescence assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 269.38, ALogP 2.81, HBA 3, HBD 1, PSA 55.4, QED 0.38
Compound (SMILES): CCCCCNC(=O)C1CCCC1=O
InChIKey: ULLKRVXXOUUYEE-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 containing Photorhabdus luminescens LuxCDABE assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence after 4 to 5 hrs by bioluminescence assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.28, ALogP 1.66, HBA 2, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): CCCCCCCCNC(=O)C1CCCC1=O
InChIKey: CBPACQINIBSJAQ-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 containing Photorhabdus luminescens LuxCDABE assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence after 4 to 5 hrs by bioluminescence assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 239.36, ALogP 2.83, HBA 2, HBD 1, PSA 46.17, QED 0.52
Compound (SMILES): CCCCCNC(=O)C1CCCC1O
InChIKey: KJOFGQMLKMJHJL-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 containing Photorhabdus luminescens LuxCDABE assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence after 4 to 5 hrs by bioluminescence assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 199.29, ALogP 1.45, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): CCCCCNS(=O)(=O)C1CCOC1=O
InChIKey: QLGULHDDJDOMCT-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri LuxR expressed in Escherichia coli NM522 containing Photorhabdus luminescens LuxCDABE assessed as inhibition of 3-oxo-C6-HSL-induced quorum sensing activation mediated bioluminescence after 4 to 5 hrs by bioluminescence assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 235.3, ALogP 0.41, HBA 4, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2NC(=O)CC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AYUYKFLBPMUYIU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 611.56, ALogP 6.34, HBA 4, HBD 2, PSA 82.53, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CNC(=O)C2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QBFWYYRMUQGGNR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 611.56, ALogP 6, HBA 4, HBD 2, PSA 82.53, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CNC(=O)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WVTQSEGGUZVYDJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium level by FLIPR assay
Measurement: Ki < 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 581.53, ALogP 6.78, HBA 3, HBD 1, PSA 62.3, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CNC(=O)C2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIKey: IFKXEYRQCSSHGG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 611.56, ALogP 6, HBA 4, HBD 2, PSA 82.53, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CN(C)C(=O)C2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIKey: YPEFMFQUCVHXSS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 625.59, ALogP 6.34, HBA 4, HBD 1, PSA 73.74, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZDVCPNJSRCVCHL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium level by FLIPR assay
Measurement: Ki < 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 611.56, ALogP 6.14, HBA 4, HBD 2, PSA 82.53, QED 0.33
Compound (SMILES): Cc1cc(F)ccc1-c1cc(C2CC(=O)NC2(CO)CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZXJRUKOAFOUFIR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium level by FLIPR assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 641.58, ALogP 5.5, HBA 5, HBD 3, PSA 102.76, QED 0.3
Compound (SMILES): Cc1cc(C(C)(C)NCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: FVRRUKLVJPNYEK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 394.48, ALogP 2.31, HBA 8, HBD 2, PSA 86.12, QED 0.57
Compound (SMILES): Cc1cc(-c2cccn2CCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: PJGFWFIITGNSCT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.49, ALogP 3.3, HBA 8, HBD 0, PSA 70.23, QED 0.46
Compound (SMILES): Cc1cc(CCCCNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: ITEYYVXNGYGUNO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.44, ALogP 2.81, HBA 7, HBD 1, PSA 74.09, QED 0.62
Compound (SMILES): Cc1cc(CNC(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: SQYOWEOTRJJNTN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.41, ALogP 1.74, HBA 7, HBD 2, PSA 103.19, QED 0.68
Compound (SMILES): Cc1cc(CNC(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: ZXXCVNNUMJNQIW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 380.41, ALogP 1.11, HBA 8, HBD 2, PSA 103.19, QED 0.63
Compound (SMILES): Cc1cc(C2CCCN2CCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: VRUMHDNZASPZNV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.52, ALogP 2.97, HBA 8, HBD 0, PSA 68.54, QED 0.58
Compound (SMILES): Cc1cc(C2CCCN2C(=O)CNCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: NANWRBYQJLRLCC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.47, ALogP 2.15, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1cc(C2CCCN2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: ZQGNSPWUEMSBGT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.47, ALogP 2.79, HBA 7, HBD 1, PSA 94.4, QED 0.68
Compound (SMILES): Cc1cc(C2CCCN2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: FAKQTIPQOZECBR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 420.47, ALogP 2.15, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1cc(C(=O)NCCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: SPTBHBVYPVCTMD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.44, ALogP 1.56, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1cc(C(C)NCCOCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIKey: NRQSVCDMDAGNQK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.44, ALogP 2.57, HBA 8, HBD 1, PSA 83.32, QED 0.6
Compound (SMILES): CCCN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: XYJWQXXYDKTHKC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.51, ALogP 2.85, HBA 9, HBD 1, PSA 77.33, QED 0.52
Compound (SMILES): N#CCN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: PUVSKSXWWGKGQC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.46, ALogP 1.96, HBA 10, HBD 1, PSA 101.12, QED 0.43
Compound (SMILES): c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)C3CC3)n2)cn1
InChIKey: KWJNUJWVPOSTGG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 398.49, ALogP 2.6, HBA 9, HBD 1, PSA 77.33, QED 0.56
Compound (SMILES): NC(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: SLYPMORLYIBWOV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 415.48, ALogP 0.92, HBA 10, HBD 2, PSA 120.42, QED 0.47
Compound (SMILES): CCOC(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: QQSAZEAMGIEETP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 444.52, ALogP 2, HBA 11, HBD 1, PSA 103.63, QED 0.35
Compound (SMILES): CNC(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: WZXNYNMOMFZZHT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 429.51, ALogP 1.18, HBA 10, HBD 2, PSA 106.43, QED 0.46
Compound (SMILES): CN(C)C(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: FLCPCYJPBNAXHK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.53, ALogP 1.53, HBA 10, HBD 1, PSA 97.64, QED 0.47
Compound (SMILES): c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)Cc3nnn[nH]3)n2)cn1
InChIKey: FSCSPPININELPG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.49, ALogP 1.15, HBA 12, HBD 2, PSA 131.79, QED 0.35
Compound (SMILES): O=C(O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIKey: UVSSHRFRUXVRGA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.46, ALogP 1.52, HBA 10, HBD 2, PSA 114.63, QED 0.47
Compound (SMILES): c1cncc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
InChIKey: RTGRUARHHKLBFL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.54, ALogP 3.03, HBA 10, HBD 1, PSA 90.22, QED 0.37
Compound (SMILES): c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)Cc3nccs3)n2)cn1
InChIKey: UTZVEHRHUZVVKW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.57, ALogP 3.1, HBA 11, HBD 1, PSA 90.22, QED 0.36
Compound (SMILES): c1csc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
InChIKey: JAIWNMLCXXFOHQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.58, ALogP 3.7, HBA 10, HBD 1, PSA 77.33, QED 0.37
Compound (SMILES): c1coc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
InChIKey: UCZMKRVJWQMQJO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.51, ALogP 3.23, HBA 10, HBD 1, PSA 90.47, QED 0.38
Compound (SMILES): Cn1cnc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1
InChIKey: TUAKJJMDPJADIG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 452.54, ALogP 2.37, HBA 11, HBD 1, PSA 95.15, QED 0.37
Compound (SMILES): Oc1ccc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)cc1
InChIKey: RVMISEPCRDAPNU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 464.55, ALogP 3.34, HBA 10, HBD 2, PSA 97.56, QED 0.35
Compound (SMILES): c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)Cc3ccc4occc4c3)n2)cn1
InChIKey: OPZUSPWPWXFPQX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.57, ALogP 4.39, HBA 10, HBD 1, PSA 90.47, QED 0.29
Compound (SMILES): CN(C)c1ccc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)cc1
InChIKey: SCIJRYLIFPTODE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in human HEK293 cells assessed as nitrite accumulation after 18 hrs by 2,3-diaminonapthalene assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 491.62, ALogP 3.71, HBA 10, HBD 1, PSA 80.57, QED 0.32
Compound (SMILES): C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3CC[C@@]4(C)O[C@@]34C[C@H]12
InChIKey: AIHKZOVNPAYCEL-KYHCNFOCSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 50003.45 nM (pChEMBL 4.300000190734863)
Descriptors: MW 248.32, ALogP 2.45, HBA 3, HBD 0, PSA 38.83, QED 0.38
Compound (SMILES): O=C(CCCC[C@H]1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QVGXTQPZHCDXRZ-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 0.471 nM (pChEMBL 9.329999923706055)
Descriptors: MW 478.13, ALogP 6.4, HBA 5, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(CCCC[C@@H]1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QVGXTQPZHCDXRZ-GOSISDBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 478.13, ALogP 6.4, HBA 5, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(CCCCc1cccs1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: GLEYGYRXUBEHAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 456.06, ALogP 6.16, HBA 4, HBD 2, PSA 54.02, QED 0.36
Compound (SMILES): CCN(CCCCCCNC(=O)CCCCC1CCSS1)Cc1ccccc1OC
InChIKey: PAPNIDWABUXIRG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 452.73, ALogP 5.91, HBA 5, HBD 1, PSA 41.57, QED 0.25
Compound (SMILES): COc1cccc(C(C)N(C)CCCNC(=O)CCCCC2CCSS2)c1
InChIKey: IEDFSYAYEIZFGF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 410.65, ALogP 4.91, HBA 5, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CC(c1cccc(OCCCNC(=O)CCCCC2CCSS2)c1)N(C)C
InChIKey: ZRDZIXJPHJDNOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.65, ALogP 4.91, HBA 5, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CCS(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: FHIYQYDVDZHAFM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.5, ALogP 2.73, HBA 6, HBD 2, PSA 83.98, QED 0.64
Compound (SMILES): CS(=O)(=O)NCCCCCNc1nc(-c2ccn(S(=O)(=O)c3ccccc3)c2)cs1
InChIKey: APWIBTPOEWJHGI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 468.63, ALogP 2.98, HBA 8, HBD 2, PSA 110.16, QED 0.42
Compound (SMILES): O=S(=O)(NCCCCCNc1nc(-c2ccccn2)cs1)C(F)(F)F
InChIKey: BOGGMEHYSZTNRH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.44, ALogP 3.23, HBA 6, HBD 2, PSA 83.98, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: OFIGBSCNGNSCPM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.53, ALogP 3.12, HBA 6, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): CS(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: LFTZXAHDASJCQW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 340.47, ALogP 2.34, HBA 6, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): CS(=O)(=O)NCCCCCNc1nc(-c2cccs2)cs1
InChIKey: DVZYVWHRGWWQFD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.52, ALogP 3, HBA 6, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): O=S(=O)(NCCCCCNc1nc(-c2ccccn2)cs1)C1CC1
InChIKey: VKOGQLTYKMJQJB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 366.51, ALogP 2.87, HBA 6, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): CCC(C)S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: IAHNTZJSHHBSAX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 382.56, ALogP 3.51, HBA 6, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): O=S(=O)(CC1CCCC1)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: VJYPCFXJHGMCCY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.59, ALogP 3.9, HBA 6, HBD 2, PSA 83.98, QED 0.55
Compound (SMILES): CS(=O)(=O)NCCCCCNc1nc(-c2ccsc2)cs1
InChIKey: BCZBIVBTWXYRMD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.52, ALogP 3, HBA 6, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): Cc1nc(C)c(-c2csc(NCCCCCNS(C)(=O)=O)n2)s1
InChIKey: UOHHRRUERFHSGG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.56, ALogP 3.01, HBA 7, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): CS(=O)(=O)NCCCCCNc1nc(-c2nccs2)cs1
InChIKey: ZCUSPVGNTCQSAZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 346.5, ALogP 2.4, HBA 7, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): Cc1c(-c2csc(NCCCCCNS(C)(=O)=O)n2)sc2ccc(Cl)cc12
InChIKey: LUUCATYSMMCMJX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 444.05, ALogP 5.12, HBA 6, HBD 2, PSA 71.09, QED 0.45
Compound (SMILES): O=S(=O)(NCCCCCNc1nc(-c2ccccn2)cs1)C1CCCCC1
InChIKey: DUTMVABYYXGZJO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.59, ALogP 4.04, HBA 6, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): O=S(=O)(NCCCCCNc1nc(-c2ccccn2)cs1)C1CCNCC1
InChIKey: LRKIXOXNUBCXND-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 409.58, ALogP 2.46, HBA 7, HBD 3, PSA 96.01, QED 0.52
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)CC1
InChIKey: HIQCKBVCWDCFNW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 543.72, ALogP 4.51, HBA 8, HBD 2, PSA 113.52, QED 0.32
Compound (SMILES): O=S(=O)(NCCCCCNc1nc(-c2ccccn2)cs1)c1ccccc1F
InChIKey: GGTCHICZQOKVQQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.54, ALogP 3.9, HBA 6, HBD 2, PSA 83.98, QED 0.49
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: FSUDJWJZJUWTOD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 446.6, ALogP 4.08, HBA 7, HBD 2, PSA 93.21, QED 0.43
Compound (SMILES): O=S(=O)(NCCCCCNc1nc(-c2ccccn2)cs1)c1cccs1
InChIKey: FWKOPGKTNBSLLV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 408.57, ALogP 3.83, HBA 7, HBD 2, PSA 83.98, QED 0.5
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)c1
InChIKey: QDCVVHLXWOVDEA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 406.54, ALogP 2.5, HBA 8, HBD 2, PSA 101.8, QED 0.5
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: ZCPRAJYCISWOHW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.59, ALogP 3.12, HBA 8, HBD 2, PSA 101.8, QED 0.48
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1
InChIKey: JQRAGQZTBUWXPB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 421.55, ALogP 3.37, HBA 8, HBD 2, PSA 110.01, QED 0.48
Compound (SMILES): Cc1nc(C)c(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)s1
InChIKey: BIZYCHPTCHHJOA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human cloned NPY Y5 receptor expressed in african green monkey COS7 cells by radioligand binding assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 437.62, ALogP 3.84, HBA 8, HBD 2, PSA 96.87, QED 0.47
Compound (SMILES): C=CC(CBr)Nc1c2c(nc3ccc(OC)cc13)CCCC2
InChIKey: NRUOFFXMUJBBHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins using spectrophotometer by Ellman's method
Measurement: IC50 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.28, ALogP 4.48, HBA 3, HBD 1, PSA 34.15, QED 0.63
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3nc4cc(Cl)ccc4[nH]3)cc2)CC1
InChIKey: XWPRDTKOKZWAJZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.91, ALogP 3.9, HBA 4, HBD 1, PSA 44.39, QED 0.65
Compound (SMILES): CN1CCN(c2ncnc3c2sc2ccccc23)CC1
InChIKey: WIQWOMWKXUQWOC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 284.39, ALogP 2.6, HBA 5, HBD 0, PSA 32.26, QED 0.69
Compound (SMILES): CN(C)C1CCN(c2ncnc3c2sc2ccccc23)C1
InChIKey: FVILIXGYXCFRAO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.42, ALogP 2.98, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CNC1CCN(c2ncnc3c2sc2ccccc23)CC1
InChIKey: VVGNXEDJZRVLJV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.42, ALogP 3.03, HBA 5, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): CN(C)C1CCN(c2ncnc3c2sc2ccccc23)CC1
InChIKey: VTJHWTSELJTFSV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.44, ALogP 3.37, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): Cc1csc2c(N3CCN(C)CC3)ncnc12
InChIKey: UNBVDSJUTMTSFH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 205 nM (pChEMBL 6.688000202178955)
Descriptors: MW 248.35, ALogP 1.75, HBA 5, HBD 0, PSA 32.26, QED 0.77
Compound (SMILES): Cc1csc2c(N3CCCN(C)CC3)ncnc12
InChIKey: GRSJFMHONKJOGC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.38, ALogP 2.14, HBA 5, HBD 0, PSA 32.26, QED 0.79
Compound (SMILES): Nc1nc(N2CCCNCC2)c2oc3ccc(Cl)cc3c2n1
InChIKey: SCEQFKVHJHWLKG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 317.78, ALogP 2.41, HBA 6, HBD 2, PSA 80.21, QED 0.72
Compound (SMILES): CN1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)CC1
InChIKey: SVIRRGQITQLYFH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 317.78, ALogP 2.36, HBA 6, HBD 1, PSA 71.42, QED 0.74
Compound (SMILES): Nc1nc(N2CCNCC2)c2oc3ccc(Cl)cc3c2n1
InChIKey: NDLXJQFLHYWQSI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 303.75, ALogP 2.02, HBA 6, HBD 2, PSA 80.21, QED 0.72
Compound (SMILES): Nc1nc(N2CC[C@@H](N)C2)c2oc3ccc(Cl)cc3c2n1
InChIKey: BIWBFVHEFLGFNR-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 303.75, ALogP 2.15, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): CCN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: HUSSNJJBKCPVDI-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 331.81, ALogP 2.8, HBA 6, HBD 2, PSA 80.21, QED 0.77
Compound (SMILES): Nc1nc(N2CC[C@@H](NCCO)C2)c2oc3ccc(Cl)cc3c2n1
InChIKey: GORCTSHCPFXDEM-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 347.81, ALogP 1.77, HBA 7, HBD 3, PSA 100.44, QED 0.66
Compound (SMILES): Nc1nc(N2CC(N)C2)c2oc3ccc(Cl)cc3c2n1
InChIKey: PTGSBIANUNXOIE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 289.73, ALogP 1.76, HBA 6, HBD 2, PSA 94.2, QED 0.71
Compound (SMILES): NCC1CN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: KFAJEIPLLSYRCC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 303.75, ALogP 2.01, HBA 6, HBD 2, PSA 94.2, QED 0.75
Compound (SMILES): Nc1nc(N2CCC[C@H](N)C2)c2oc3ccc(Cl)cc3c2n1
InChIKey: FYTOGKABZDAWFH-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 317.78, ALogP 2.54, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): Nc1nc(N2CCC[C@@H](N)C2)c2oc3ccc(Cl)cc3c2n1
InChIKey: FYTOGKABZDAWFH-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 317.78, ALogP 2.54, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): O=C(NCc1ccc(F)cc1C(F)(F)F)c1c(O)c2ncc(Cc3ccccc3)cc2[nH]c1=O
InChIKey: HDXMXTOTDSAUFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 471.41, ALogP 4.31, HBA 4, HBD 3, PSA 95.08, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)c2c(O)c3ncc(Cc4ccc(F)cc4)cc3[nH]c2=O)cc1
InChIKey: AGOKLAOVLHIZIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.44, ALogP 3.3, HBA 5, HBD 3, PSA 104.31, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2c(O)c3ncc(Cc4ccc(F)cc4)cc3[nH]c2=O)c1
InChIKey: CBSXIVIKLPREOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.44, ALogP 3.3, HBA 5, HBD 3, PSA 104.31, QED 0.43
Compound (SMILES): COc1ccccc1CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: MDDSNHNYPNDXND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.44, ALogP 3.3, HBA 5, HBD 3, PSA 104.31, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)c2c(O)c3ncc(Cc4ccc(F)cc4)cc3[nH]c2=O)cc1OC
InChIKey: QGBIRDNJFJOSLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.47, ALogP 3.31, HBA 6, HBD 3, PSA 113.54, QED 0.39
Compound (SMILES): CC(NC(=O)c1c(O)c2ncc(Cc3ccccc3)cc2[nH]c1=O)c1ccccc1
InChIKey: AOKHOZKILWTAKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.45, ALogP 3.71, HBA 4, HBD 3, PSA 95.08, QED 0.48
Compound (SMILES): Cn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: ZVVUFFNOQHYLCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 435.43, ALogP 3.44, HBA 5, HBD 2, PSA 84.22, QED 0.5
Compound (SMILES): CCCn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ncc(Cc3ccccc3)cc21
InChIKey: KMLKSQSEXABFBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.49, ALogP 4.17, HBA 5, HBD 2, PSA 84.22, QED 0.45
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)c2ncc(Cc3ccccc3)cc2n(CC2CC2)c1=O
InChIKey: FTAFMNFWYJKAJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.51, ALogP 4.17, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Nc1ccc(Cn2c(=O)c(C(=O)NCc3ccc(F)cc3)c(O)c3ncc(Cc4ccccc4)cc32)cc1
InChIKey: XHZSRUHIOFWCEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 508.55, ALogP 4.39, HBA 6, HBD 3, PSA 110.24, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2c(=O)c(C(=O)NCc3ccc(F)cc3)c(O)c3ncc(Cc4ccccc4)cc32)cc1
InChIKey: SFDWYBWLCUHBOM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 571.63, ALogP 4.21, HBA 7, HBD 2, PSA 118.36, QED 0.29
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)c2ncc(Cc3ccccc3)cc2n(CCN2CCCC2=O)c1=O
InChIKey: FLTRTAWGZZZNLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 514.56, ALogP 3.38, HBA 6, HBD 2, PSA 104.53, QED 0.38
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2CCCC2=O)c1=O
InChIKey: MICHNPFNQOVIOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 532.55, ALogP 3.52, HBA 6, HBD 2, PSA 104.53, QED 0.36
Compound (SMILES): CN(C)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ncc(Cc3ccc(F)cc3)cc21
InChIKey: DVTZVOHNHIDPQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.51, ALogP 2.99, HBA 6, HBD 2, PSA 104.53, QED 0.4
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCCCC2)c1=O
InChIKey: RNJYHOYBLXEGDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 546.57, ALogP 3.91, HBA 6, HBD 2, PSA 104.53, QED 0.37
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCOCC2)c1=O
InChIKey: PSTJDKLNPIOKOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.55, ALogP 2.76, HBA 7, HBD 2, PSA 113.76, QED 0.37
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(Cl)c(Cl)c1
InChIKey: RSWZFAPYKOARNG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and GPR35-GA14-VP16 transcription factor fusion protein assessed as transcriptional activation after 5 hrs by tango beta-arrestin translocation reporter assay
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 330.17, ALogP 4.38, HBA 4, HBD 0, PSA 80.6, QED 0.72