lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCc3c(C(=O)O)nc(C)n3-c3ccccc32)n1
InChIKey: JGCMJLQTOLPTCY-KCWPFWIISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 499.53, ALogP 3.16, HBA 8, HBD 3, PSA 139.46, QED 0.36
Compound (SMILES): Cc1ccc(C)c(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1
InChIKey: MTTFWJGDJLLRIK-BHYZAODMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.49, ALogP 6.52, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): Cc1cccc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1C
InChIKey: KHUZXZGGNVVKJR-BHYZAODMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.49, ALogP 6.52, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): CC(C)c1ccc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIKey: ZSKGACAIGPYCKP-VTIYRKAUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.52, ALogP 7.03, HBA 4, HBD 2, PSA 78.87, QED 0.23
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1CCCCCC1
InChIKey: YZGRXGXVYGAUPJ-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 249.36, ALogP 1.81, HBA 3, HBD 1, PSA 56.13, QED 0.78
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)CC(=O)NS(C)(=O)=O)n3Cc2ccc(Cl)cc2)S1
InChIKey: PMCLXOFWBAQLHI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 688.32, ALogP 8.06, HBA 7, HBD 1, PSA 90.29, QED 0.15
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)CCC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: HBFMECPKGYATGF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 625.23, ALogP 9.45, HBA 5, HBD 1, PSA 64.35, QED 0.16
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BYFIJPNXLIWWPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCN(CC4CC4)CC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: MVPOVMMXSWJYCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 558.91, ALogP 8.4, HBA 2, HBD 1, PSA 35.58, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
InChIKey: DQDPBMDGDOPPLK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 312.35, ALogP 0.21, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cccnc2)cc1
InChIKey: ZOPDCQZNGWSOLM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.43, ALogP 1.18, HBA 6, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): COc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1OC
InChIKey: BUHZALANBOOLCL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 544.48, ALogP 5.67, HBA 6, HBD 1, PSA 72.92, QED 0.35
Compound (SMILES): CN(O)C(=O)CCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: ZWOYICPUYHRHKG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.39, ALogP 2.79, HBA 5, HBD 3, PSA 98.07, QED 0.37
Compound (SMILES): CC(C)(Cc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CCCS2)C(=O)O
InChIKey: XXXHLEQBTDBRHD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 597.18, ALogP 8.68, HBA 5, HBD 1, PSA 64.35, QED 0.18
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: NVXSCEQQPSUNQJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 611.21, ALogP 9.06, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1(=O)=O
InChIKey: NLMNEVIHJVRDCQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 629.18, ALogP 7.36, HBA 6, HBD 1, PSA 98.49, QED 0.18
Compound (SMILES): O=C(CNCCNc1ccc([N+](=O)[O-])cn1)N1CCCC1
InChIKey: ZJKHLRKBIIPENJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 293.33, ALogP 0.61, HBA 6, HBD 2, PSA 100.4, QED 0.43
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2CCC[C@@H]2C#N)nc1
InChIKey: VFFZWMWTUSXDCB-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 298.35, ALogP 0.47, HBA 6, HBD 2, PSA 104.84, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCCc1ccccc1
InChIKey: DKVVXAOVBVZNMB-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 271.36, ALogP 1.72, HBA 3, HBD 1, PSA 56.13, QED 0.8
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)c(F)c(F)c(F)c3F)c3ccccc32)n1
InChIKey: DVNMKMKQUAYZDJ-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 598.53, ALogP 4.7, HBA 6, HBD 2, PSA 104.65, QED 0.18
Compound (SMILES): COC(=O)C(c1ccc2c(c1O)C(=O)c1c(O)cccc1C2)C(C)C
InChIKey: SZSPVJLBTQABJJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.38, ALogP 3.15, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): COC(=O)C(C)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: XHTNZFPTDUHIBV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.32, ALogP 2.51, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): NC(=O)Nc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: PZTVPHNZFYDIEQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 1763 nM (pChEMBL 5.75)
Descriptors: MW 542.47, ALogP 5.15, HBA 5, HBD 3, PSA 109.58, QED 0.35
Compound (SMILES): CC(C)Oc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: OCXDHMHFDLCZGZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 542.51, ALogP 6.44, HBA 5, HBD 1, PSA 63.69, QED 0.32
Compound (SMILES): O=C(C[C@@H](CCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: TVJSEKQPNALUQV-RPBOFIJWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.62, ALogP 3.9, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CC(C(=O)N(C)O)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: FMWKENZICXRFGI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 327.34, ALogP 2.18, HBA 5, HBD 3, PSA 98.07, QED 0.49
Compound (SMILES): CN(O)C(=O)CCCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: DKBGXKJSTSGAMG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.42, ALogP 3.18, HBA 5, HBD 3, PSA 98.07, QED 0.35
Compound (SMILES): CN(O)C(=O)CCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: GKNZLRDDKGJSJQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 341.36, ALogP 2.4, HBA 5, HBD 3, PSA 98.07, QED 0.5
Compound (SMILES): O=C(CNCCNc1ccc([N+](=O)[O-])cn1)N1CCSC1
InChIKey: GNGDOYBBHVLAFP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 311.37, ALogP 0.52, HBA 7, HBD 2, PSA 100.4, QED 0.43
Compound (SMILES): CN(O)C(=O)CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: LVHDBGIIVFUCHR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 327.34, ALogP 2.01, HBA 5, HBD 3, PSA 98.07, QED 0.5
Compound (SMILES): CN(O)C(=O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: YGGSOWXQHBUIGO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.31, ALogP 1.62, HBA 5, HBD 3, PSA 98.07, QED 0.49
Compound (SMILES): COC(=O)C(Cc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: VVXWPSPMCYIUAT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.42, ALogP 3.73, HBA 5, HBD 2, PSA 83.83, QED 0.52
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCOc1ccccc1
InChIKey: QGYJFKCZBHQWRR-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 273.34, ALogP 1.17, HBA 4, HBD 1, PSA 65.36, QED 0.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1CC1
InChIKey: YPSQBYMYEYIPIO-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 193.25, ALogP 0.25, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): CC(C)(Cc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CCS2)C(=O)O
InChIKey: UCADMZRMJWZIEG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 583.15, ALogP 8.29, HBA 5, HBD 1, PSA 64.35, QED 0.19
Compound (SMILES): CCNCC(=O)N1CCC[C@H]1C#N
InChIKey: BLKTWYUKESHQDJ-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 181.24, ALogP 0.11, HBA 3, HBD 1, PSA 56.13, QED 0.67
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1CCCCCCCCCCC1
InChIKey: SKFFIQMVFIKHRJ-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 319.49, ALogP 3.76, HBA 3, HBD 1, PSA 56.13, QED 0.86
Compound (SMILES): CCCCCCCNCC(=O)N1CCC[C@H]1C#N
InChIKey: BHTAPMZHKDEKIS-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 251.37, ALogP 2.06, HBA 3, HBD 1, PSA 56.13, QED 0.67
Compound (SMILES): COC(=O)CCCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: MHIFVMWEGAPIQH-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.4, ALogP 3.51, HBA 5, HBD 2, PSA 83.83, QED 0.52
Compound (SMILES): CC(C1CC1)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIKey: PMTDZISTUJQDHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 572.94, ALogP 8.79, HBA 2, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CCOc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: ZXKUYRLODOJGJS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 528.48, ALogP 6.06, HBA 5, HBD 1, PSA 63.69, QED 0.35
Compound (SMILES): COc1cc(OCCc2ccc(Cl)cc2Cl)cc(C(=O)NCC2CCN(c3ccncc3)CC2)c1
InChIKey: SPNXADOKWAUMPQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 514.45, ALogP 5.66, HBA 5, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): NC(=O)c1cc(OCCc2ccc(Cl)cc2Cl)cc(C(=O)NCC2CCN(c3ccncc3)CC2)c1
InChIKey: ZKSQIMPBUMVRHT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 527.45, ALogP 4.76, HBA 5, HBD 2, PSA 97.55, QED 0.42
Compound (SMILES): CCCCC[C@]1([C@H](Oc2nc(C)cc(C)n2)C(=O)O)NCC(=O)N(Cc2ccc(OC)cc2)c2ccccc21
InChIKey: AAKCZJIYTMOXJF-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 532.64, ALogP 4.55, HBA 7, HBD 2, PSA 113.88, QED 0.35
Compound (SMILES): C#Cc1ccc2c(=O)c(C(C(C)=O)c3ccccc3)c(O)oc2c1
InChIKey: JPKBBJYSWGOUTM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 318.33, ALogP 3.2, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3C)S1
InChIKey: DWSJJOKWNQYIFI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 486.64, ALogP 6.51, HBA 5, HBD 1, PSA 64.35, QED 0.32
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3F)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: NEQVXWUMTYNMHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 488.37, ALogP 6.77, HBA 2, HBD 2, PSA 44.37, QED 0.43
Compound (SMILES): CCOc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1Br
InChIKey: XOKXLVZTHDYGDO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 607.38, ALogP 6.82, HBA 5, HBD 1, PSA 63.69, QED 0.27
Compound (SMILES): CCCc1cc(Oc2ccc(C(C)C)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: WHRFBVLXQHYSAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 519.66, ALogP 7.43, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: UMCOHKMLPVPQBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 493.58, ALogP 6.01, HBA 7, HBD 2, PSA 94.09, QED 0.32
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: BEESZPXMMFEPAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human PPAR alpha receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): CC(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIKey: KXNNHYBPDFMKQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 546.9, ALogP 8.4, HBA 2, HBD 1, PSA 35.58, QED 0.36
Compound (SMILES): COc1ccc2oc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(CCNC(C)=O)c2c1
InChIKey: MSLSZDOXNFKNFC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 459.39, ALogP 5.75, HBA 3, HBD 1, PSA 51.47, QED 0.48
Compound (SMILES): O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: MRZYEBSOEYJQKR-RPWUZVMVSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 465.59, ALogP 3.51, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): O=C1Nc2ccccc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: PMAKZVLAJFKTHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 281.23, ALogP 3.42, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CNc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: XWSIHPCRYGDRLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 513.47, ALogP 5.7, HBA 5, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1SCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)C
InChIKey: ABYNAPWQSHRICU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 486.68, ALogP 4.14, HBA 5, HBD 3, PSA 89.87, QED 0.46
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC1(CO)CCC(=O)O1
InChIKey: PEAIWKSTMMPPID-KTKRTIGZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [H-20]phorbol12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.6, ALogP 5.64, HBA 5, HBD 1, PSA 72.83, QED 0.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GDGJOQZLWUKBPK-NKUVHBIJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro smooth muscle contraction activity in guinea pig gall bladder cholecystokinin type A receptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1149.25
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)C(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WJUUWVNFYPKNAN-VLOLPVCOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro smooth muscle contraction activity in guinea pig gall bladder cholecystokinin type A receptor
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1163.27
Compound (SMILES): CCc1cc(C)nn(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c1=O
InChIKey: UKUGWTYVQFDJIP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 497.57, ALogP 3.06, HBA 8, HBD 1, PSA 116.59, QED 0.53
Compound (SMILES): O=C1NCc2c(-c3ccccc3Cl)cc(C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: OYFILJIGXDGSAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 486.83, ALogP 7.14, HBA 2, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): COc1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: ITPHWFJOXJNDMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.72, ALogP 6.68, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccccc3)cn2)S1
InChIKey: UKRIITYTIWNBRT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 639.82, ALogP 9.08, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
InChIKey: YHLOJFFKNNXDIO-DIIQFSBDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of renin in human plasma
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 663.9, ALogP 3.67, HBA 7, HBD 5, PSA 157.88, QED 0.17
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: SOJUZKVZNHWTCE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.43, ALogP 4.98, HBA 5, HBD 0, PSA 54.9, QED 0.44
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(C(C)C)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: KDECAAPOPXMVQG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.45, ALogP 5.47, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): COc1c(Br)cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: BDYFOSDTBNSZBW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 593.35, ALogP 6.43, HBA 5, HBD 1, PSA 63.69, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)C[C@H](O)C(=O)N1c2ccccc2C[C@H]1C(=O)O)c1ccccc1
InChIKey: ILMQYJXADGCFKI-RSEQLOHWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory concentration against angiotensin converting enzyme (ACE)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.52, ALogP 2.39, HBA 5, HBD 3, PSA 124.01, QED 0.43
Compound (SMILES): CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: AHEXZGKRUXYNQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.68, ALogP 7.97, HBA 6, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: RZIOSGXPNNBJBD-RTWAWAEBSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 425.53, ALogP 2.59, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC(C)C[C@@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: RZIOSGXPNNBJBD-SFTDATJTSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.53, ALogP 2.59, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): COc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1Br
InChIKey: GJNNFCMJAHQXBR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 593.35, ALogP 6.43, HBA 5, HBD 1, PSA 63.69, QED 0.31
Compound (SMILES): O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)C1CCCCC1)NO
InChIKey: MRELQKSAEOSINH-GOTSBHOMSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line); value ranges from 5-10
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.57, ALogP 3.12, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC(C)S[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: LHGSLJKJOIGNMN-VQTJNVASSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.57, ALogP 2.44, HBA 5, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): CSc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: BCQQWWXAOHPASE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 530.52, ALogP 6.38, HBA 5, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIKey: AHJFYTIHDCIFFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 560.93, ALogP 8.79, HBA 2, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): O=CNc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: PAURWMOEDJATQA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 527.45, ALogP 5.22, HBA 5, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): CCCc1cc(C)c(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: ABGOGTPZZDQRQT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 511.6, ALogP 3.45, HBA 8, HBD 1, PSA 116.59, QED 0.49
Compound (SMILES): CCCc1ccc(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: NLWXTHVZOHIXKQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 497.57, ALogP 3.14, HBA 8, HBD 1, PSA 116.59, QED 0.51
Compound (SMILES): O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1ccc(-c2ccccc2)cc1)NO
InChIKey: KSVAKWCNDPTBAF-VMPREFPWSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 521.62, ALogP 4.38, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): O=C(C[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: GUZGPOXXYDGIIW-IZLXSDGUSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 509.61, ALogP 3.94, HBA 4, HBD 4, PSA 107.53, QED 0.18
Compound (SMILES): COc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1Cl
InChIKey: VPVZSERFJANUOF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 548.9, ALogP 6.32, HBA 5, HBD 1, PSA 63.69, QED 0.34
Compound (SMILES): c1ccc(-c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: HGYQMXVUXJSHPG-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 240.31, ALogP 2.49, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): C=CCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for its ability to inhibit dopamine receptor D1 in rat striatum using [3H]SCH-23390
Measurement: Ki = 1973 nM (pChEMBL 5.710000038146973)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): O=C(c1cc(-c2ccc(F)cc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2)N1CCNCC1
InChIKey: YUFBQMLHYDMCTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 533.82, ALogP 5.86, HBA 3, HBD 2, PSA 64.68, QED 0.44
Compound (SMILES): CCOc1cc(C(=O)NCC2CCN(c3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1OCC
InChIKey: APMZHDGXRDMALH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 572.53, ALogP 6.45, HBA 6, HBD 1, PSA 72.92, QED 0.27
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1cc(OCCc2ccc(Cl)cc2Cl)c2c(c1)OCO2
InChIKey: IDTTVHUXXPGDJV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 528.44, ALogP 5.39, HBA 6, HBD 1, PSA 72.92, QED 0.42
Compound (SMILES): COc1ccc2oc(Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: URBHHEGXYAFBNW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 323.39, ALogP 3.71, HBA 3, HBD 1, PSA 51.47, QED 0.75
Compound (SMILES): CC(C)SC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: IBZIBQHVQYZSAY-SFTDATJTSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.6, ALogP 2.68, HBA 5, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: PGOLWKTUHWHYJS-LDQVXNJOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 557.69, ALogP 5.22, HBA 4, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCN(CC4CCC4)CC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: VATQLKILEGFOAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 572.94, ALogP 8.79, HBA 2, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CC(C)(C)N(CCO)C(=O)c1ccccc1CC(O)CSc1ccccc1C(=O)N(CCO)C(C)(C)C
InChIKey: FMAMKDNQKWPDMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 530.73, ALogP 3.85, HBA 6, HBD 3, PSA 101.31, QED 0.38
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)n2nc(C3CC3)ccc2=O)cc1
InChIKey: UHWISOFEHIBVSD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 495.56, ALogP 3.07, HBA 8, HBD 1, PSA 116.59, QED 0.54
Compound (SMILES): CSC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
InChIKey: CODOKNHEUZGLDK-JUPBFQDBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of renin in human plasma
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 681.94, ALogP 3.24, HBA 8, HBD 5, PSA 157.88, QED 0.17
Compound (SMILES): COc1cccc(Cc2oc3ccccc3c2CCNC(C)=O)c1
InChIKey: WDMYMHNBHPLAEE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 323.39, ALogP 3.71, HBA 3, HBD 1, PSA 51.47, QED 0.75
Compound (SMILES): O=C(c1cc(-c2ccc(F)cc2F)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2)N1CCNCC1
InChIKey: FBUWJQYMBWYMNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 517.36, ALogP 5.35, HBA 3, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): COC(=O)c1cc(-c2ccc(F)cc2F)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: WHISBCGJLLBHTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.27, ALogP 6.09, HBA 3, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): COc1ccc2occ(CCNC(C)=O)c2c1
InChIKey: BTVRPXLAXZPZPV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 233.27, ALogP 2.12, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): Cc1cc2[nH]c(=O)c(=O)n(CC(=O)O)c2cc1C
InChIKey: KZFIZNJSPIBCFN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity for glycine site-NMDA receptor was determined by the ability to displace [3H]glycine in rat cortical membranes
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 248.24, ALogP 0.39, HBA 4, HBD 2, PSA 92.16, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N[C@H]1CO[C@@H](C/C=C/C(=O)OCCCCCCCCC(=O)OC)[C@H](O)[C@@H]1O
InChIKey: UEOJDPYIFAOQLD-SIASQZNHSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Compound was evaluated for inhibitory activity against Isoleucyl-tRNA synthetase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 493.62, ALogP 1.2, HBA 9, HBD 3, PSA 148.46, QED 0.16
Compound (SMILES): Cc1ccc(C/N=C2\N=C(NCc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: IHWLOJZRACXYEA-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 353.47, ALogP 4.8, HBA 2, HBD 1, PSA 36.75, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: NDDNITDSHULYDX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 541.48, ALogP 5.61, HBA 5, HBD 2, PSA 83.56, QED 0.37
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: NZYHLAMYTIOUFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.61, ALogP 6.69, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CC1Cc2c(OCc3cccs3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: RXEJDISDIFCNNP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 526.12, ALogP 7.67, HBA 5, HBD 1, PSA 51.46, QED 0.26
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)oc2ccccc12
InChIKey: YGLYCYBVCMJPOP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 293.37, ALogP 3.7, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): COc1cc(-c2ccc(F)cc2F)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: FCDOVDMDLZRXCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.26, ALogP 6.31, HBA 2, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): COc1ccc(COc2ccc(-c3cc(/C=C4/CN5CCC4CC5)on3)cc2)cc1
InChIKey: VUNFWSNZRZSOAP-STZFKDTASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.49, ALogP 5.04, HBA 5, HBD 0, PSA 47.73, QED 0.58
Compound (SMILES): COc1ccc(COc2ccc(-c3cc(/C=C4\CN5CCC4CC5)on3)cc2)cc1
InChIKey: VUNFWSNZRZSOAP-KGENOOAVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 402.49, ALogP 5.04, HBA 5, HBD 0, PSA 47.73, QED 0.58
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MFTYXDJIYBBSIZ-GASGPIRDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 695.83, ALogP 0.69, HBA 6, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-QUAHOIDUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1
InChIKey: OQLULEULDRFDPX-BQWZEOMXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 721.86, ALogP 1.01, HBA 6, HBD 8, PSA 239.68, QED 0.05
Compound (SMILES): N[C@H]1CC[C@@H](S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: HWDWKENICFREGU-ZEEYVEDHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of renin in human plasma
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 736.98, ALogP 3.19, HBA 9, HBD 6, PSA 200.39, QED 0.11
Compound (SMILES): CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
InChIKey: IYZGPHKBRHGQNR-OWIVKRMQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of renin in human plasma
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 804.99, ALogP 2.71, HBA 10, HBD 5, PSA 202.55, QED 0.12