lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cncc(Cc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: KAFCMTIBCAFDTA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 282.39, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCNCC3)cc2)cc1
InChIKey: VRPNVHVTNVFZRU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 296.41, ALogP 2.56, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): N#Cc1ccc(C2CCCCc3cncn32)cc1
InChIKey: IVAZIKNYMMXRJK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 237.31, ALogP 3.07, HBA 3, HBD 0, PSA 41.61, QED 0.76
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)cc1
InChIKey: LUSFCTSUDCCYLQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 183.21, ALogP 1.8, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): Cc1ccc(C(=S)NN2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1
InChIKey: HABWSRPOQAASQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 444.65, ALogP 5.08, HBA 3, HBD 2, PSA 34.3, QED 0.52
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)NCc2ccccc2)(c2ccccc2)CC1=O
InChIKey: WCUZYOHUBNCBOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.7, ALogP 7.39, HBA 5, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCCC(CCC2CCNCC2)C1=O)C(=O)c1nccs1
InChIKey: WXOQKHJVZGIOPQ-QRWMCTBCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 491.66, ALogP 1.09, HBA 7, HBD 5, PSA 153.3, QED 0.13
Compound (SMILES): c1nc(Cc2ccc(OCCN3CCCC3)cc2)cs1
InChIKey: OQSBOXPXDFAPCA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 288.42, ALogP 3.21, HBA 4, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): c1ccc(Cc2ccc(SCCN3CCCC3)cc2)cc1
InChIKey: LQDRKUOXDLKKMZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 297.47, ALogP 4.47, HBA 2, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FDTXALAYOAEXNF-RIYZIHGNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.66, ALogP 0.22, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): COc1ccc(C(=S)NN2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1
InChIKey: BOLDNDBTKLPEPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 460.65, ALogP 4.78, HBA 4, HBD 2, PSA 43.53, QED 0.5
Compound (SMILES): C[C@@H](CC(=O)O)N1CC(=O)N(C(C)(C)C)c2c(Cl)cc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: AKHLJKBUPDHNIH-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494.98, ALogP 3.47, HBA 4, HBD 3, PSA 127.79, QED 0.34
Compound (SMILES): COc1cccc2c1OC[C@@H]1[C@@H]2CCCN1C
InChIKey: GFCDMVGEDLAHIF-ZYHUDNBSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 233.31, ALogP 2.27, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)N2CCSCC2)(c2ccccc2)CC1=O
InChIKey: LVLRGCLCYBMGJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 511.71, ALogP 6.26, HBA 6, HBD 1, PSA 66.84, QED 0.45
Compound (SMILES): c1ccc(Cc2ccc(NCCN3CCCC3)cc2)cc1
InChIKey: JSMDENWSVBKMEM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 280.41, ALogP 3.79, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: CXNOWOFEXHGEMS-BJKOFHAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 625.78, ALogP 1.36, HBA 8, HBD 4, PSA 178.65, QED 0.09
Compound (SMILES): Cc1nccn1-c1ccc(COc2cc(F)cc(C3(O)CCOCC3)c2)cc1
InChIKey: IDBMKDAQFMIOTO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LO) of human whole blood (HWB)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.44, ALogP 3.9, HBA 5, HBD 1, PSA 56.51, QED 0.73
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC2CCC(CN)CC2)c1
InChIKey: MQUBTFOGHAXXQG-AJTFCVKESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 435.57, ALogP 2.19, HBA 4, HBD 5, PSA 134.09, QED 0.3
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: YYFKUOMPABOQQM-SKCDSABHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 510.55, ALogP 3.11, HBA 5, HBD 3, PSA 139.6, QED 0.4
Compound (SMILES): CCCN1CCC[C@@H]2c3ccc(O)cc3OC[C@H]21
InChIKey: CQEATFKLDYHKCI-TZMCWYRMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Concentration necessary to achieve half maximal inhibition of [3H]clonidine binding to alpha-2 adrenergic receptor at 1 uM
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 247.34, ALogP 2.74, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3nonc23)CC1=O)C(=O)c1nccs1
InChIKey: JJRYZBCRPZTUNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.62, ALogP -0.86, HBA 11, HBD 4, PSA 217.57, QED 0.1
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3cccnc23)CC1=O)C(=O)c1nccs1
InChIKey: CVLTYFQCFUHCBP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.67, ALogP 0.16, HBA 9, HBD 4, PSA 191.54, QED 0.11
Compound (SMILES): CCCN1CCC[C@@H]2c3c(O)cccc3OC[C@H]21
InChIKey: UKQPRJSOSVDGII-NWDGAFQWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Concentration necessary to achieve half maximal inhibition of [3H]clonidine binding to alpha-2 adrenergic receptor at 1 uM
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 247.34, ALogP 2.74, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)(c2ccccc2)CC1=O
InChIKey: CAOJWJLILHAOHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 608.8, ALogP 7.15, HBA 7, HBD 1, PSA 96.38, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: RSGLTGKZCWTZKK-MSOLQXFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 549.68, ALogP 0.18, HBA 8, HBD 5, PSA 187.44, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FPCUFEVBLCPBFN-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 535.65, ALogP -0.25, HBA 8, HBD 4, PSA 178.65, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CCC1=O)C(=O)c1nccs1
InChIKey: LLMLAEGMCACBLY-GOSISDBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 549.68, ALogP 0.14, HBA 8, HBD 4, PSA 178.65, QED 0.12
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)N2CCOCC2)(c2ccccc2)CC1=O
InChIKey: CBOUGZKHOQLTRR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 495.64, ALogP 5.54, HBA 6, HBD 1, PSA 76.07, QED 0.52
Compound (SMILES): CCC(C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NCCCS
InChIKey: OKDGSNFZCCWNIF-VAJWBBEOSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibition of bovine type-1 geranylgeranyl transferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.72, ALogP 2.83, HBA 6, HBD 5, PSA 90.46, QED 0.18
Compound (SMILES): CC(=O)C1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIKey: STXVJXDZKPQFSK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LO) of human whole blood (HWB)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 408.47, ALogP 4.54, HBA 5, HBD 0, PSA 53.35, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C(=O)[C@@H]1Cc1ccccc1
InChIKey: DHJRGLZHLQHNCV-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 549.68, ALogP -0.42, HBA 8, HBD 3, PSA 181.15, QED 0.14
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)C(=O)[C@H]1Cc1ccccc1
InChIKey: DHJRGLZHLQHNCV-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 549.68, ALogP -0.42, HBA 8, HBD 3, PSA 181.15, QED 0.14
Compound (SMILES): Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: JYTDMONWVZXEMX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 197.24, ALogP 2.11, HBA 3, HBD 0, PSA 41.61, QED 0.74
Compound (SMILES): N#Cc1ccc(C2CCc3cncn32)cc1
InChIKey: OFLKLQLYJBMZHE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 209.25, ALogP 2.29, HBA 3, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: ZWJAIUSAQVAYBU-NQCNTLBGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 486.53, ALogP 2.64, HBA 5, HBD 3, PSA 128.7, QED 0.43
Compound (SMILES): CCCN1CCC[C@@H]2c3ccccc3OC[C@H]21
InChIKey: QZAIELPUDDKTFH-TZMCWYRMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Concentration necessary to achieve half maximal inhibition of [3H]clonidine binding to alpha-2 adrenergic receptor at 1 uM
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 231.34, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCCN1CCC[C@@H]2c3cccc(O)c3OC[C@H]21
InChIKey: BJMSUUATNLDQQZ-DGCLKSJQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Concentration necessary to achieve half maximal inhibition of [3H]clonidine binding to alpha-2 adrenergic receptor at 1 uM
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 247.34, ALogP 2.74, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)N2CCSCC2)(c2ccccc2)CC1=O
InChIKey: VCAAHBGBQSFLAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 525.74, ALogP 6.65, HBA 6, HBD 1, PSA 66.84, QED 0.37
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCC(=O)N2CCNCC2)(c2ccccc2)CC1=O
InChIKey: IMOXXXULIJPOOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 480.63, ALogP 4.73, HBA 6, HBD 2, PSA 78.87, QED 0.6
Compound (SMILES): CCOC(=O)C1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIKey: SNAQPKWTPCDKQR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LO) of human whole blood (HWB)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.5, ALogP 4.51, HBA 6, HBD 0, PSA 62.58, QED 0.51
Compound (SMILES): Cc1nccn1-c1ccc(COc2cc(F)cc(C3([S+](C)[O-])CCOCC3)c2)cc1
InChIKey: FPDSXNHWRBTRHB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LO) of human whole blood (HWB)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.53, ALogP 4.28, HBA 5, HBD 0, PSA 59.34, QED 0.55
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCC(=O)N2CCSCC2)(c2ccccc2)CC1=O
InChIKey: JCOUDWHOKZMNNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 497.68, ALogP 5.87, HBA 6, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN[C@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: CVVJWXLMPOAYBP-DLBZAZTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.59, ALogP 0.12, HBA 7, HBD 5, PSA 153.3, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2cccc(Cl)c2)c1
InChIKey: DHHRDAFJGXXXRG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 455.99, ALogP 2.98, HBA 4, HBD 5, PSA 134.09, QED 0.31
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: JREFABWTIILFKQ-SKCDSABHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 544.56, ALogP 3.46, HBA 6, HBD 3, PSA 158.95, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCNCC1=O)C(=O)c1nccs1
InChIKey: CUDXSHIKWVJPHQ-SNVBAGLBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 381.46, ALogP -1.49, HBA 7, HBD 5, PSA 153.3, QED 0.15
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)N2CCOCC2)(c2ccccc2)CC1=O
InChIKey: JNFRNZRXVBXINX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 509.67, ALogP 5.93, HBA 6, HBD 1, PSA 76.07, QED 0.42
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)N2CCNCC2)(c2ccccc2)CC1=O
InChIKey: KJQYXYWDDCUFQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 494.66, ALogP 5.12, HBA 6, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): CCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(=O)O)cc1
InChIKey: BVSRMHWDIHWGAW-ROUUACIJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of CS-1 peptide binding to VLA-4 expressed in Ramos cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 408.52, ALogP 2.29, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(=O)c1nccs1
InChIKey: OXNRBEMASLTOMU-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 545.65, ALogP 0.88, HBA 9, HBD 5, PSA 189.13, QED 0.09
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCC(=O)N2CCOCC2)(c2ccccc2)CC1=O
InChIKey: FHWOVWYLNZQCRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 481.61, ALogP 5.15, HBA 6, HBD 1, PSA 76.07, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CCC(=O)O)C1=O)C(=O)c1nccs1
InChIKey: SYSYKLZQEKYYOI-RBUKOAKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 607.72, ALogP -0.02, HBA 9, HBD 5, PSA 215.95, QED 0.08
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCCC(N)=O)(c2ccccc2)CC1=O
InChIKey: FLWNJUFVMJEULB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 439.58, ALogP 5.56, HBA 5, HBD 2, PSA 89.62, QED 0.5
Compound (SMILES): CCOC1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIKey: CPNIJZUBXNYRFY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LO) of human whole blood (HWB)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.49, ALogP 4.94, HBA 5, HBD 0, PSA 45.51, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: MLRNFSVKZBPRQY-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 589.59, ALogP 3.81, HBA 5, HBD 3, PSA 132.88, QED 0.33
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1
InChIKey: XVYKWJGEFVQTSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 485.65, ALogP 5.44, HBA 3, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCC(N)=O)(c2ccccc2)CC1=O
InChIKey: AMZQDBGCBMILLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 425.55, ALogP 5.17, HBA 5, HBD 2, PSA 89.62, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1
InChIKey: CILLXOQPSGIMRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 470.04, ALogP 4.94, HBA 3, HBD 1, PSA 56.41, QED 0.56
Compound (SMILES): O=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)C1CCCCC1
InChIKey: BARRGRIMEJNOGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.6, ALogP 4.51, HBA 3, HBD 2, PSA 51.37, QED 0.72
Compound (SMILES): O=C(O)[C@H](Cc1ccc(CCc2ccccc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: CVUWQLOLIZSXAC-UIOOFZCWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 470.57, ALogP 3.77, HBA 3, HBD 2, PSA 86.71, QED 0.47
Compound (SMILES): NC(=O)c1cccc2c1[C@@H]1CCN(CC3CC3)[C@@H]1CC2
InChIKey: JXYMYIOBDAVBFP-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 270.38, ALogP 2.3, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCCCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: HSPQOFOFQPRHNO-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 272.39, ALogP 2.69, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)OCO2)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: IZMLGGSGIBWUDC-IRXDYDNUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 410.43, ALogP 1.72, HBA 5, HBD 2, PSA 105.17, QED 0.72
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: NVEKFYPJTHLEPY-OALUTQOASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.44, ALogP 2, HBA 4, HBD 2, PSA 95.94, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)C(C)C)C(=O)O
InChIKey: GWYXFWNTBMUKDE-BYMCBNJWSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 894.99, ALogP -4.38, HBA 13, HBD 13, PSA 405.19, QED 0.04
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCCc2ccccc2)c2ccccc2)c1
InChIKey: JXOFUTQSALVIIG-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 400.48, ALogP 2.8, HBA 3, HBD 4, PSA 108.07, QED 0.34
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@H](C(=O)NCC2CCC(CN)CC2)C2CCCCC2)c1
InChIKey: TVYFDCVFWFDOMI-BPZDKFOGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 427.59, ALogP 2.53, HBA 4, HBD 5, PSA 134.09, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
InChIKey: FXXZRFUMSFDETL-TZZUBUOVSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 921.02, ALogP -3.4, HBA 13, HBD 13, PSA 396.74, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: QLIRUYCHLNQTRS-IYWXFDAKSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 963.06, ALogP -3.22, HBA 13, HBD 13, PSA 399.82, QED 0.04
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: QLIRUYCHLNQTRS-VYKLQSGISA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 963.06, ALogP -3.22, HBA 13, HBD 13, PSA 399.82, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: RNBIBGFPXSEFIZ-SMLCFSHLSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 834.93, ALogP -1.84, HBA 11, HBD 11, PSA 341.62, QED 0.05
Compound (SMILES): c1ccc(NCc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: UNVYLYMRGBRHDL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 296.41, ALogP 3.77, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): c1ccc(CNc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: JQXVXZGWSSYBLB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 296.41, ALogP 3.77, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): O=C(O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: PTGIMVQKAUHUKK-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.48, ALogP 3.14, HBA 3, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: GHGUDSMCAKQDNU-ROUUACIJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 411.41, ALogP 1.9, HBA 5, HBD 2, PSA 129.85, QED 0.5
Compound (SMILES): Cc1c(N)cc(N)cc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: CYNNSHFNMNJCFN-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.76, ALogP 5.34, HBA 6, HBD 5, PSA 130.47, QED 0.14
Compound (SMILES): Cc1ccc(O)cc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: OFESUVGYRUQQDW-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 556.73, ALogP 5.88, HBA 5, HBD 4, PSA 98.66, QED 0.19
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: WBFFWKGUDCNAIQ-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 555.74, ALogP 5.75, HBA 5, HBD 4, PSA 104.45, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN[C@@H](CCCNC(=N)N)C1=O)C(=O)c1nccs1
InChIKey: AWIQGIMATAEJMQ-STQMWFEESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.6, ALogP -1.86, HBA 8, HBD 8, PSA 215.2, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CC(=O)O)C1=O)C(=O)c1nccs1
InChIKey: OUDNSCJTJRJDGT-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 593.69, ALogP -0.41, HBA 9, HBD 5, PSA 215.95, QED 0.08
Compound (SMILES): O=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1ccccc1
InChIKey: PXVYHTIMEYCNCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 414.55, ALogP 4.24, HBA 3, HBD 2, PSA 51.37, QED 0.63
Compound (SMILES): NC(=O)c1cccc2c1[C@@H]1CCN(CCCCl)[C@@H]1CC2
InChIKey: GEBJBFHSEJGFDJ-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 292.81, ALogP 2.52, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): FCCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: RZBVNNAVUAHSRN-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 312.23, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCCC1=O
InChIKey: NMNAOJJBVJBYML-MLCCFXAWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against human Cathepsin K
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 388.49, ALogP 2.52, HBA 5, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCc2ccccc2)c2ccccc2)c1
InChIKey: QECWDDCSLZBFTF-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.45, ALogP 2.76, HBA 3, HBD 4, PSA 108.07, QED 0.37
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCc2ccc(CN)cc2)c2ccccc2)c1
InChIKey: YQWVGDFILOLCNS-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.5, ALogP 2.22, HBA 4, HBD 5, PSA 134.09, QED 0.28
Compound (SMILES): COc1cc(Cc2ccccc2)ccc1OCCN1CCCC1
InChIKey: OGMNGJTVIJQPQR-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 311.43, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): COc1cc(OCCN2CCCC2)ccc1Cc1ccccc1
InChIKey: ANMDCEIWHYGEAZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.43, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Clc1cc(Cc2ccccc2)ccc1OCCN1CCCC1
InChIKey: VARRYIIVLBTVMO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 315.84, ALogP 4.41, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2nc3cc[nH]cc-3n2)cc1
InChIKey: GMMYZPCVUZWGSA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.29, ALogP 2.64, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2c1CCN2
InChIKey: NCGHQSXCSIIIPL-IOWSJCHKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 567.76, ALogP 5.83, HBA 5, HBD 4, PSA 90.46, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2ncccc12
InChIKey: PWUBUZXXOHMQNZ-AJQTZOPKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 577.75, ALogP 6.41, HBA 5, HBD 3, PSA 91.32, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2c1CCNC2
InChIKey: VYJGHVYOHOQBSU-AJQTZOPKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 581.78, ALogP 5.51, HBA 5, HBD 4, PSA 90.46, QED 0.2
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccc1
InChIKey: HHXMIWYEGYZWLB-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 485.54, ALogP 3.24, HBA 4, HBD 3, PSA 115.81, QED 0.43
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIKey: DCAJZBGJLFGTLN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.68, ALogP 4.8, HBA 3, HBD 2, PSA 93.71, QED 0.56
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: HJQCMGCKGMGIAA-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 517.54, ALogP 3.48, HBA 6, HBD 2, PSA 139.08, QED 0.29
Compound (SMILES): Fc1ccc(OC[C@@H]2CC[C@@H]3CN(c4ncc(F)cn4)CCN3C2)cc1
InChIKey: QXWNESOGWFJDFR-RHSMWYFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 360.41, ALogP 2.73, HBA 5, HBD 0, PSA 41.49, QED 0.84
Compound (SMILES): COc1ccc2c(c1)c(CCC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: WVVBIGSVJFEXAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of Prostaglandin G/H synthase 2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.29, ALogP 4.79, HBA 3, HBD 1, PSA 51.46, QED 0.65
Compound (SMILES): CC(C)CC(=O)N[C@H](CCCCNC(=O)c1ccc(C(=N)N)cc1)CC(=O)O
InChIKey: OPSRUAAFZJIVQO-MRXNPFEDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 390.48, ALogP 1.88, HBA 4, HBD 5, PSA 145.37, QED 0.21
Compound (SMILES): c1ccc(CSc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: LKZYFKFAKABQJN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 313.47, ALogP 4.45, HBA 3, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CCCCCCCOc1ccc(OCCN2CCCC2)cc1
InChIKey: HREPIZMYDARKAH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.46, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): O=C(O)[C@H](Cc1ccc(COc2ccc([N+](=O)[O-])cc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: REETUVUUHCYAMR-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 517.54, ALogP 3.48, HBA 6, HBD 2, PSA 139.08, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cc(F)c(F)cc1F
InChIKey: JAPQVBMKHYMVRJ-UXMRNZNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 539.51, ALogP 3.66, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: RPHKPDYJGQVFLN-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.5, ALogP 2.54, HBA 4, HBD 3, PSA 110.52, QED 0.56
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(-c2ccccc2)cc1
InChIKey: CTBDNAHBIPBRTI-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 262.31, ALogP 3.43, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(C2CCCCC2)cc1
InChIKey: YAEMCNDAIHEJGL-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.36, ALogP 3.81, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCOCC1=O
InChIKey: QURFFOZMRDDRRV-LYKKTTPLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibition of human Cathepsin K.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.43, ALogP 1.8, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1ccnc2ccccc12
InChIKey: QTVHIKXLELKDHF-AJQTZOPKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 577.75, ALogP 6.41, HBA 5, HBD 3, PSA 91.32, QED 0.18
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCCC[C@H](CC(=O)O)NC(=O)Cc2cccc3ccccc23)cc1
InChIKey: AJCAJRVJXQOQGR-JOCHJYFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 474.56, ALogP 3.23, HBA 4, HBD 5, PSA 145.37, QED 0.16
Compound (SMILES): c1ccc(COc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: BBUWRFSVSNGYDB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 297.4, ALogP 3.74, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): c1ccc(CCc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: VCHAOIYZBSFPRP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 295.43, ALogP 3.95, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CC1C(=O)N(c2ccccc2)C(=O)N1Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: YKZGDSZUQGZIEZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.26, ALogP 4.53, HBA 3, HBD 2, PSA 93.71, QED 0.59
Compound (SMILES): O=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1cccc2ccccc12
InChIKey: OTCTVKIZNXONJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 464.61, ALogP 5.39, HBA 3, HBD 2, PSA 51.37, QED 0.4
Compound (SMILES): Cc1ccc(N2C(=O)CN(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)C2=O)cc1
InChIKey: DHRVFYPUBAVXCQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 432.26, ALogP 4.45, HBA 3, HBD 2, PSA 93.71, QED 0.6
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccc(F)cc2)C1=O
InChIKey: XFECTYLSWQXLMX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 436.23, ALogP 4.28, HBA 3, HBD 2, PSA 93.71, QED 0.6
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
InChIKey: FVWJGCNGOYKLND-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.13, ALogP 5.45, HBA 3, HBD 2, PSA 93.71, QED 0.48