lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: AXPHIWHBKKIIHR-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 541.59, ALogP 3.28, HBA 8, HBD 0, PSA 136.62, QED 0.31
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: VYSDHBGLMKHIHW-DEOSSOPVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.65, ALogP 4.61, HBA 7, HBD 0, PSA 123.73, QED 0.25
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: MGOAXAFMVAMUSS-SANMLTNESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.7, ALogP 4.63, HBA 8, HBD 0, PSA 132.96, QED 0.15
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: GBZADWJJEMZOEZ-QHCPKHFHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 587.63, ALogP 4.01, HBA 8, HBD 0, PSA 136.62, QED 0.26
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RVXFIJCZJQLWSY-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 499.52, ALogP 1.82, HBA 8, HBD 0, PSA 114.7, QED 0.41
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: QGTNZCUWEMSWQW-INIZCTEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.51, ALogP 1.21, HBA 9, HBD 0, PSA 127.59, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: XUUQUFQWQGVYPU-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 514.54, ALogP 1.6, HBA 9, HBD 0, PSA 127.59, QED 0.39
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: SNETYMFZDXAJJJ-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 560.55, ALogP 3.88, HBA 6, HBD 0, PSA 93.22, QED 0.35
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: YIJAKKNPGYYTDG-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.58, ALogP 4.27, HBA 6, HBD 0, PSA 93.22, QED 0.34
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: IPBPQSZVGDLNHE-INIZCTEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 by fluorometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 535.5, ALogP 2.1, HBA 8, HBD 0, PSA 114.7, QED 0.39
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)N(CCCCCCCCCN2CN(c4ccccc4)C4(CCN([C@H]5CC[C@@H](C(C)C)CC5)CC4)C2=O)CN3c2ccccc2)CC1
InChIKey: IVBLWRFBFZGLIU-YALBIVEQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 835.28, ALogP 10.43, HBA 6, HBD 0, PSA 53.58, QED 0.16
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)N(CCCCCCCCCN(C)C)CN3c2ccccc2)CC1
InChIKey: KQUYXDKOXBGYGV-RNPORBBMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 524.84, ALogP 6.63, HBA 4, HBD 0, PSA 30.03, QED 0.27
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(/C=N/CCC/N=C/c4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: DQJUIYHGPZUSKI-FMSQXTKESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 861.02, ALogP 10.15, HBA 10, HBD 4, PSA 179.2, QED 0.05
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(/C=N/CCCC/N=C/c4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: UFWZTGIMHXASRH-CPTMFQQVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 875.05, ALogP 10.55, HBA 10, HBD 4, PSA 179.2, QED 0.05
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(/C=N/CCCCC/N=C/c4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: VQJQNTQEROMKBY-WHBZDRFFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 889.07, ALogP 10.94, HBA 10, HBD 4, PSA 179.2, QED 0.05
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(/C=N/CCCCCC/N=C/c4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: IPVPCJVFYARXLY-UBLZWTTJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 903.1, ALogP 11.33, HBA 10, HBD 4, PSA 179.2, QED 0.05
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(/C=N/CCCCCCC/N=C/c4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: VUWVNEJHRRCJDJ-YIMDWRJOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 917.13, ALogP 11.72, HBA 10, HBD 4, PSA 179.2, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(/C=N/CCCCCCCC/N=C/c4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: QZQVLVLTMVVRMH-FICITMKSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 113.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 931.15, ALogP 12.11, HBA 10, HBD 4, PSA 179.2, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(/C=N/CCCCCCCCC/N=C/c4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: ZDMAUZHUTDDPRE-SJVHOBNKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 945.18, ALogP 12.5, HBA 10, HBD 4, PSA 179.2, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(/C=N/CCCCCCCCCC/N=C/c4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: YFOCKLGNRRSMIH-OPKOIXSNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 959.21, ALogP 12.89, HBA 10, HBD 4, PSA 179.2, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: XEVXVYOJSWUNBQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 865.05, ALogP 9.5, HBA 10, HBD 6, PSA 178.54, QED 0.05
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: KCIAJHGLCXSCPG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 879.08, ALogP 9.89, HBA 10, HBD 6, PSA 178.54, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: RLIBKISXFVIFNR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 893.1, ALogP 10.28, HBA 10, HBD 6, PSA 178.54, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: ULOXBNCQVHNADK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 907.13, ALogP 10.67, HBA 10, HBD 6, PSA 178.54, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: IXVSFBFLNKKGJQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 921.16, ALogP 11.06, HBA 10, HBD 6, PSA 178.54, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: NWUJWSHBIFWUOO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 935.19, ALogP 11.45, HBA 10, HBD 6, PSA 178.54, QED 0.03
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: SCUNMRIGGGAVIY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 949.21, ALogP 11.84, HBA 10, HBD 6, PSA 178.54, QED 0.03
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: ODMUFWVINBBREW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 963.24, ALogP 12.23, HBA 10, HBD 6, PSA 178.54, QED 0.03
Compound (SMILES): CCC/N=C/c1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VCNHSQRMETZNBA-OCSSWDANSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 98.9 nM (pChEMBL 7)
Descriptors: MW 452.56, ALogP 5.79, HBA 5, HBD 2, PSA 89.6, QED 0.33
Compound (SMILES): CCCC/N=C/c1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VQPHHMSMSZKAPH-FDAWAROLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 308.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 466.59, ALogP 6.18, HBA 5, HBD 2, PSA 89.6, QED 0.23
Compound (SMILES): CCCCC/N=C/c1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VVBFUDTVSBQKOV-BIZUNTBRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 186.2 nM (pChEMBL 6.730000019073486)
Descriptors: MW 480.61, ALogP 6.57, HBA 5, HBD 2, PSA 89.6, QED 0.2
Compound (SMILES): CCCCCC/N=C/c1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: QRNDHNRVGQNOQG-FMFFXOCNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 208.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 494.64, ALogP 6.96, HBA 5, HBD 2, PSA 89.6, QED 0.17
Compound (SMILES): CCCCCCC/N=C/c1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: MHKOAKOMZBGVAC-KEIPNQJHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 141.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.67, ALogP 7.35, HBA 5, HBD 2, PSA 89.6, QED 0.15
Compound (SMILES): CCCCCCCC/N=C/c1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: JSBZIFRQNMYETA-FADJLKOXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 146.5 nM (pChEMBL 6.829999923706055)
Descriptors: MW 522.69, ALogP 7.74, HBA 5, HBD 2, PSA 89.6, QED 0.14
Compound (SMILES): CCCCCCCCC/N=C/c1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: ZJCKJAAGYDYMLV-GOJREDGKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 154.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 536.72, ALogP 8.13, HBA 5, HBD 2, PSA 89.6, QED 0.13
Compound (SMILES): CCCCCCCCCC/N=C/c1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: UIOKIUVZRBZCTE-HWLOXFRGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 184.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 550.75, ALogP 8.52, HBA 5, HBD 2, PSA 89.6, QED 0.11
Compound (SMILES): CCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: TWYCTZMTDROLEE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 454.57, ALogP 5.46, HBA 5, HBD 3, PSA 89.27, QED 0.29
Compound (SMILES): CCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: RDRJGXAXPWBHQO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1115.9 nM (pChEMBL 5.949999809265137)
Descriptors: MW 468.6, ALogP 5.85, HBA 5, HBD 3, PSA 89.27, QED 0.25
Compound (SMILES): CCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: CATICBJPMVXFEO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 731.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 482.63, ALogP 6.24, HBA 5, HBD 3, PSA 89.27, QED 0.22
Compound (SMILES): CCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: ISKOWROMVLMSOV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1217.8 nM (pChEMBL 5.909999847412109)
Descriptors: MW 496.66, ALogP 6.63, HBA 5, HBD 3, PSA 89.27, QED 0.19
Compound (SMILES): CCCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: NWSSUJWCJDJJPF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 667.5 nM (pChEMBL 6.179999828338623)
Descriptors: MW 510.68, ALogP 7.02, HBA 5, HBD 3, PSA 89.27, QED 0.17
Compound (SMILES): CCCCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VSLJYFKWLKJYHN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 482.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 524.71, ALogP 7.41, HBA 5, HBD 3, PSA 89.27, QED 0.15
Compound (SMILES): CCCCCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: NCESDKUKCPAXKN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 304.6 nM (pChEMBL 6.519999980926514)
Descriptors: MW 538.74, ALogP 7.8, HBA 5, HBD 3, PSA 89.27, QED 0.13
Compound (SMILES): CCCCCCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: NISPVHKSBITFCL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 404.7 nM (pChEMBL 6.389999866485596)
Descriptors: MW 552.76, ALogP 8.19, HBA 5, HBD 3, PSA 89.27, QED 0.12
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCN)cc3)ccc2n1
InChIKey: BMRYSGGABOUNDU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 159.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.59, ALogP 4.4, HBA 6, HBD 4, PSA 115.29, QED 0.26
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCN)cc3)ccc2n1
InChIKey: CMFMGQWSFBZJHX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 799.8 nM (pChEMBL 6.099999904632568)
Descriptors: MW 483.62, ALogP 4.79, HBA 6, HBD 4, PSA 115.29, QED 0.23
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCN)cc3)ccc2n1
InChIKey: YGTDRFBHGIEYON-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 206.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.64, ALogP 5.18, HBA 6, HBD 4, PSA 115.29, QED 0.2
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCN)cc3)ccc2n1
InChIKey: QAGXUEMUOSEVRU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1106.7 nM (pChEMBL 5.960000038146973)
Descriptors: MW 511.67, ALogP 5.57, HBA 6, HBD 4, PSA 115.29, QED 0.17
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCN)cc3)ccc2n1
InChIKey: NMRVGZVEYKTXLI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 246.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 525.7, ALogP 5.96, HBA 6, HBD 4, PSA 115.29, QED 0.15
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCN)cc3)ccc2n1
InChIKey: ZHKPGCJXEUAHBK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 539.72, ALogP 6.35, HBA 6, HBD 4, PSA 115.29, QED 0.13
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCCN)cc3)ccc2n1
InChIKey: RZYZZBRLERPXRY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 211.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 553.75, ALogP 6.74, HBA 6, HBD 4, PSA 115.29, QED 0.11
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCCCN)cc3)ccc2n1
InChIKey: AAEIJYARJYLTIS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 152.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 567.78, ALogP 7.13, HBA 6, HBD 4, PSA 115.29, QED 0.1
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CN)cc3)ccc2n1
InChIKey: ZOCOINVGSJZJEQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 115.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 412.49, ALogP 4.42, HBA 5, HBD 3, PSA 103.26, QED 0.44
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(C=O)cc3)ccc2n1
InChIKey: OLXQXKNBBRAAMI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in human HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 207.3 nM (pChEMBL 6.679999828338623)
Descriptors: MW 411.46, ALogP 4.77, HBA 5, HBD 2, PSA 94.31, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)[nH]n1
InChIKey: VEKIZUXKGBGSGF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 13150 nM (pChEMBL 4.880000114440918)
Descriptors: MW 377.49, ALogP 2.2, HBA 4, HBD 2, PSA 90.56, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCCOC3)CC2)no1
InChIKey: XETLDNBDDCFPRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 2045 nM (pChEMBL 5.690000057220459)
Descriptors: MW 378.47, ALogP 2.46, HBA 5, HBD 1, PSA 87.91, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCCCO3)CC2)no1
InChIKey: AOCSQGAXWSYTPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 378.47, ALogP 2.61, HBA 5, HBD 1, PSA 87.91, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCCO3)CC2)no1
InChIKey: PLMZBCHNROYAMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 364.45, ALogP 2.22, HBA 5, HBD 1, PSA 87.91, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOC3)CC2)no1
InChIKey: ADIUSHICVCCMIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 364.45, ALogP 2.07, HBA 5, HBD 1, PSA 87.91, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)[C@H]3CC[C@@H](O)CC3)CC2)no1
InChIKey: WZGZVQBRMLZELW-GASCZTMLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 392.5, ALogP 2.59, HBA 5, HBD 2, PSA 98.91, QED 0.81
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)[C@H]3CC[C@H](O)CC3)CC2)no1
InChIKey: WZGZVQBRMLZELW-SHTZXODSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 392.5, ALogP 2.59, HBA 5, HBD 2, PSA 98.91, QED 0.81
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CCCN(C(=O)Nc3cc(C(C)(C)C)on3)CC2)CC1
InChIKey: TYOBHBOPNUWFPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 419.53, ALogP 2.3, HBA 5, HBD 1, PSA 98.99, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)CC2)no1
InChIKey: BSSHIYKJWDEBRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 455.58, ALogP 1.71, HBA 6, HBD 1, PSA 116.06, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCNCC3)CC2)no1
InChIKey: ZWVYVOGHOIVRBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.49, ALogP 2.04, HBA 5, HBD 2, PSA 90.71, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCOCC3)CC2)no1
InChIKey: IPDKAYJYLAASMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.49, ALogP 1.37, HBA 6, HBD 1, PSA 91.15, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)no1
InChIKey: IWGWKANZPRNVTJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using fluorescent probe 7-benzyloxyquinoline and 7-benzyloxy-4-(trifluoromethyl)-coumarin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.55, ALogP 0.77, HBA 7, HBD 1, PSA 116.06, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCOCC3)CC2)no1
InChIKey: VMMUWKMECZMPAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 379.46, ALogP 1.96, HBA 5, HBD 1, PSA 91.15, QED 0.81
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCS(=O)(=O)CC3)CC2)no1
InChIKey: POZVWZHXRTXSAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 427.53, ALogP 1.36, HBA 6, HBD 1, PSA 116.06, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCN(S(C)(=O)=O)CC3)CC2)no1
InChIKey: NQVCPQKYUYPTPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 2865 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.57, ALogP 1.21, HBA 6, HBD 1, PSA 119.3, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCC(S(C)(=O)=O)CC3)CC2)no1
InChIKey: PXFPBXBUCOVDBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 455.58, ALogP 2.14, HBA 6, HBD 1, PSA 116.06, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)NC3CCOCC3)CC2)no1
InChIKey: XLLSDLDDTCEZDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor transfected in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 393.49, ALogP 2.4, HBA 5, HBD 2, PSA 99.94, QED 0.8
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(Cl)n2)c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: GWAWCEXQGCBEJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 626.01, ALogP 5.88, HBA 7, HBD 1, PSA 101.49, QED 0.28
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2ccccn2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ORHJRDFXSAZUJC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 581.47, ALogP 6.84, HBA 5, HBD 1, PSA 67.35, QED 0.3
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(C(F)(F)F)n2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: DSJGKJAUOYZTRF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 649.46, ALogP 7.86, HBA 5, HBD 1, PSA 67.35, QED 0.24
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(C#N)n2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JQPBVGHYLPNZFT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 606.48, ALogP 6.71, HBA 6, HBD 1, PSA 91.14, QED 0.29
Compound (SMILES): COC(=O)c1cccc(OC(c2ccc(C(F)(F)F)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)n1
InChIKey: BBPIAZGYCZVTCO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 639.5, ALogP 6.63, HBA 7, HBD 1, PSA 93.65, QED 0.25
Compound (SMILES): NCC(Oc1cc(Cl)ccc1Cl)c1ccccc1
InChIKey: PGBKVMPEZANYQB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 282.17, ALogP 4.07, HBA 2, HBD 1, PSA 35.25, QED 0.92
Compound (SMILES): CNCC[C@@H](Oc1cc(Cl)ccc1Cl)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: UJFDPLITEKQPEB-WMQZXYHMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in intact human DLD1 cells assessed as nitric oxide production
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 310.22, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1.Cl
InChIKey: XFORHSSANNSJHD-PKLMIRHRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 300.79, ALogP 3.94, HBA 3, HBD 1, PSA 45.05, QED 0.88
Compound (SMILES): N#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1.O=C(O)C(=O)O
InChIKey: PPQGTHAGWWVLEX-XFULWGLBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 286.76, ALogP 3.68, HBA 3, HBD 1, PSA 59.04, QED 0.91
Compound (SMILES): N#Cc1ccc(Cl)cc1S[C@H](CCN)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: HDHLQBIWVMHJAZ-WMQZXYHMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 302.83, ALogP 4.39, HBA 3, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): CNCC[C@@H](Oc1cc(C(F)(F)F)ccc1C#N)c1ccccc1.Cl
InChIKey: XKEZEUVEUQSKDY-PKLMIRHRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.34, ALogP 4.31, HBA 3, HBD 1, PSA 45.05, QED 0.86
Compound (SMILES): CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1.O=C(O)C(=O)O
InChIKey: FCJZJQBLFVEPPT-UNTBIKODSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 296.37, ALogP 3.3, HBA 4, HBD 1, PSA 54.28, QED 0.85
Compound (SMILES): N#Cc1cc(Cl)ccc1O[C@H](CCN)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: PHTBVQOXRLNFDB-RWKFXIDCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 286.76, ALogP 3.68, HBA 3, HBD 1, PSA 59.04, QED 0.91
Compound (SMILES): CCC(CCNC)Oc1cc(Cl)ccc1C#N.Cl
InChIKey: ISUTYHCEBNDJBQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 252.75, ALogP 2.98, HBA 3, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): N#Cc1cc(F)c(Cl)cc1O[C@H](CCN)c1ccccc1.O=C(O)C(=O)O
InChIKey: PAHRBTYOMQPLOY-XFULWGLBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.75, ALogP 3.82, HBA 3, HBD 1, PSA 59.04, QED 0.91
Compound (SMILES): Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1.O=C(O)/C=C/C(=O)O
InChIKey: GXBAVPWCNHSDRH-WMQZXYHMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 283.4, ALogP 3.44, HBA 4, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): N#Cc1ccc(C(F)(F)F)nc1O[C@H](CCN)c1ccno1.O=C(O)C(=O)O
InChIKey: UTNAGBHMGVWHTR-SBSPUUFOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.25, ALogP 2.43, HBA 6, HBD 1, PSA 97.96, QED 0.91
Compound (SMILES): Cc1ccnc(NCc2ccccc2)c1
InChIKey: QHDJYTUZWBABGW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 198.27, ALogP 3, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: XCSRSXRUZPDJHS-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 484.96, ALogP 5.42, HBA 6, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): CCn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: JISBVVTYPJZOBK-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 498.98, ALogP 5.9, HBA 6, HBD 0, PSA 51.02, QED 0.4
Compound (SMILES): CC(C)n1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: XFGPZUXJDLWGRB-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 513.01, ALogP 6.46, HBA 6, HBD 0, PSA 51.02, QED 0.35
Compound (SMILES): O=C1CSc2ccc(C(F)(F)F)cc2N1Cc1nnc(SCc2ccc(Cl)cc2)n1C1CC1
InChIKey: UTFOHALOGSFHFZ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 510.99, ALogP 6.22, HBA 6, HBD 0, PSA 51.02, QED 0.37
Compound (SMILES): O=C1CSc2ccc(C(F)(F)F)cc2N1Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: QURMJODEXOHWMO-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 547.03, ALogP 6.87, HBA 6, HBD 0, PSA 51.02, QED 0.25
Compound (SMILES): CCn1c(CN2C(=O)COc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: WKOZDLUUWUFKNE-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.92, ALogP 5.19, HBA 6, HBD 0, PSA 60.25, QED 0.45
Compound (SMILES): CCn1c(CN2C(=O)COc3ccc([N+](=O)[O-])cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: YIAFOAVSDIKDMZ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 459.92, ALogP 4.08, HBA 8, HBD 0, PSA 103.39, QED 0.3
Compound (SMILES): CCn1c(CN2C(=O)COc3ccc(Br)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: AVJUEPCJRQAQLY-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 493.81, ALogP 4.93, HBA 6, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): CCn1c(CN2C(=O)COc3ccc(Cl)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: FRPXYKDTIVBVQL-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.36, ALogP 4.82, HBA 6, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): CCn1c(CN2C(=O)COc3ccc(C)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: GHARCXCQCTVSBZ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.95, ALogP 4.48, HBA 6, HBD 0, PSA 60.25, QED 0.54
Compound (SMILES): CCn1c(CN2C(=O)COc3cc(Cl)ccc32)nnc1SCc1ccc(Cl)cc1
InChIKey: KZPPFCOLECUXFX-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 449.36, ALogP 4.82, HBA 6, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): CCn1c(CN2C(=O)COc3cc(Br)ccc32)nnc1SCc1ccc(Cl)cc1
InChIKey: PHVLYAUGMOWCOR-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 493.81, ALogP 4.93, HBA 6, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): CCn1c(CN2C(=O)COc3c(Cl)cccc32)nnc1SCc1ccc(Cl)cc1
InChIKey: CMTMTAWDHJYJFH-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.36, ALogP 4.82, HBA 6, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): CCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(C(F)(F)F)cc21
InChIKey: UBAZMUIZTBCXFX-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 464.88, ALogP 4.68, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(C(F)(F)F)cc21
InChIKey: PXHKXNLUZHNGBI-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 478.9, ALogP 5.07, HBA 5, HBD 0, PSA 60.25, QED 0.48
Compound (SMILES): CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(Cl)cc21
InChIKey: WMHXYWHSCSCKAI-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.35, ALogP 4.71, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): CCCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(Cl)cc21
InChIKey: MNKUVDKBALYSJU-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.38, ALogP 5.1, HBA 5, HBD 0, PSA 60.25, QED 0.47
Compound (SMILES): O=C1COc2ccc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CC1CC1
InChIKey: RZYLDYWPHJNGJP-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.36, ALogP 4.71, HBA 5, HBD 0, PSA 60.25, QED 0.52
Compound (SMILES): CC(C)Cn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2ccc(Cl)cc21
InChIKey: MMDFTOQSSNEMNP-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.38, ALogP 4.95, HBA 5, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): O=C1COc2ccc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: ISBVATVMXFXDJZ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.32, ALogP 5.25, HBA 5, HBD 0, PSA 60.25, QED 0.45