lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cnccc2O)cc1
InChIKey: MZKQWOFUQWOBQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.8, ALogP 2.7, HBA 6, HBD 1, PSA 85.08, QED 0.79
Compound (SMILES): CN(CCCCOc1ccc(Cc2ccccc2)cc1)CC(=O)O
InChIKey: OAVRMRXWXZXAJC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 327.42, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DYBNJWAVLCSTJB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.83, ALogP 3.15, HBA 4, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): COCCOCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: BSGWENRJMHCCLG-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 358.42, ALogP 3.35, HBA 6, HBD 1, PSA 83.67, QED 0.62
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: LYRAUVQNSQSXKF-OATREDKOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 561.63, ALogP -2.4, HBA 9, HBD 7, PSA 232.59, QED 0.11
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(CCCC(=O)O)CCC[C@@]23C)C1
InChIKey: SULJGIKDKXUDLN-LDNYZGLHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 from rabbit renal microsomes
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 344.54, ALogP 6.38, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(N4CCN(C)CC4)cc3)cncc2s1
InChIKey: COBAUFUDBBKSJO-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.49, ALogP 3.2, HBA 6, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OC
InChIKey: GNJHJSFIVPQAOQ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 392.45, ALogP 1.96, HBA 6, HBD 2, PSA 110.8, QED 0.47
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: ODIICCQEAZXXEI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.48, ALogP 2.35, HBA 6, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCc1ccccc1
InChIKey: XKHFYMXHVSZNOX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.55, ALogP 3.53, HBA 6, HBD 2, PSA 110.8, QED 0.36
Compound (SMILES): CCCC1(CCc2ccc(F)cc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)=C(O)O1
InChIKey: VKYLSQJAUPMEOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 555.67, ALogP 5.78, HBA 7, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=S)P(=O)(O)O
InChIKey: XZTCVMGTFXITNZ-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonistic activity against lysophosphatidic acid receptor 2 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.6, ALogP 6.04, HBA 3, HBD 3, PSA 86.63, QED 0.1
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cc(Br)co2)cc1
InChIKey: PHCQCCQGWHJYNW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.67, ALogP 3.95, HBA 5, HBD 0, PSA 65.1, QED 0.67
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nccc3ccccc23)NC(=O)OCc2ccccc2)C1O
InChIKey: JCPAEYOQOCMVAW-UNFSCDGZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 604.67, ALogP 0.56, HBA 8, HBD 7, PSA 211.86, QED 0.12
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cncc(Br)c2)NC(=O)OCc2ccccc2)C1O
InChIKey: KCKDNMVEALSCLE-HVUWCZLESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 633.5, ALogP 0.17, HBA 8, HBD 7, PSA 211.86, QED 0.13
Compound (SMILES): O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1
InChIKey: KUJQEQAVMNFFAO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix Metalloprotease-13 (MMP-13)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 2.28, HBA 4, HBD 1, PSA 54.71, QED 0.83
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nc3ccccc3nc2O)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: ZICFUBRBXPMNJQ-OFTICUHGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 641.71, ALogP -1.15, HBA 10, HBD 8, PSA 252.82, QED 0.09
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccc3ccccc3n2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: RMSOJTRFERBDMB-TYZCMFQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 624.72, ALogP -0.25, HBA 8, HBD 7, PSA 219.7, QED 0.1
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnnc3ccccc23)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: UOXKNDNZAKELCW-ASPAYWPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 625.71, ALogP -0.85, HBA 9, HBD 7, PSA 232.59, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccccc2)cc1
InChIKey: PFBDBTJRFNNBKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 333.8, ALogP 2.84, HBA 4, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(O)CO)cc3)cncc2s1
InChIKey: YHJUZJLDRQAUCV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 330.37, ALogP 2.21, HBA 6, HBD 3, PSA 105.67, QED 0.66
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(N4CCOCC4)cc3)cncc2s1
InChIKey: XBVXPTSRPVCWNB-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.45, ALogP 3.28, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(C#N)n2-c2ccc(F)cc2)cc1
InChIKey: KOSHEAOLMYRNOG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 341.37, ALogP 2.95, HBA 5, HBD 0, PSA 75.75, QED 0.73
Compound (SMILES): CCSc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: CGWQUOKSCDOWTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.93, ALogP 4.71, HBA 5, HBD 0, PSA 51.96, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccccc2)cc1
InChIKey: FSIZMBYSTPBISJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 332.81, ALogP 3.6, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccccc2F)cc1
InChIKey: NHOQYMSDENUHMU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 350.8, ALogP 3.74, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CC1C[C@H](NCCCCc2ccccc2)[C@@H](O)C(O)[C@@H]1O
InChIKey: JAASDXALHMJLBB-JWEJBGBCSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity against beta-galactosidase in bovine liver
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 293.41, ALogP 1.09, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc21
InChIKey: JAKAFSGZUXCHLF-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tissue
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.42, ALogP 0.84, HBA 9, HBD 3, PSA 114.55, QED 0.72
Compound (SMILES): COC(=O)c1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: GXXWWKMFFANZEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.39, ALogP 2.87, HBA 6, HBD 0, PSA 78.26, QED 0.66
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=O)P(O)(O)=S
InChIKey: RULDNVDOWBRXSL-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonistic activity against lysophosphatidic acid receptor 2 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 433.6, ALogP 5.35, HBA 3, HBD 3, PSA 86.63, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: YJTIRCNWZUWHDJ-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonistic activity against lysophosphatidic acid receptor 2 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.52, ALogP 4.53, HBA 4, HBD 6, PSA 164.39, QED 0.08
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=O)P(=O)(O)O
InChIKey: BXBZKTOVFLATAM-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonistic activity against lysophosphatidic acid receptor 2 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.53, ALogP 5.23, HBA 3, HBD 3, PSA 103.7, QED 0.15
Compound (SMILES): Cc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OOEMZCZWZXHBKW-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.4, ALogP 0.36, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: MMOKCJZUBNVUIA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 522.73, ALogP 6.9, HBA 4, HBD 1, PSA 71.78, QED 0.46
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NN3CCC(Sc4ccccc4)CC3)nc(Cl)nc21
InChIKey: ZWMXNEWPLAOIAZ-WVSUBDOOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tissue
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 511.44, ALogP 2.92, HBA 10, HBD 3, PSA 108.56, QED 0.34
Compound (SMILES): CCOc1ccncc1-c1c(Cl)ncn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: ZZVUBXIMHCRPKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 377.85, ALogP 3.39, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): Nc1cc(C#Cc2ccc(N3CCOCC3)nc2)ncn1
InChIKey: JYXWRRNNAAOVDR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human cytosolic AK
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 281.32, ALogP 0.69, HBA 6, HBD 1, PSA 77.16, QED 0.77
Compound (SMILES): CCOC(=O)CN(C)CCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: YRBQGSRURFLIFS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 355.48, ALogP 3.93, HBA 4, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(C=O)n2-c2ccc(F)cc2)cc1
InChIKey: QIXWPIPIFUVSGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.37, ALogP 2.89, HBA 5, HBD 0, PSA 69.03, QED 0.68
Compound (SMILES): CCCCCCCCCc1ccc(CNCCC(O)C(=O)O)cc1
InChIKey: WMLSDMINRWPYKX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.49, ALogP 3.9, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cnccc2Cl)cc1
InChIKey: OJUCYGLPJRUYEL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 368.25, ALogP 3.64, HBA 5, HBD 0, PSA 64.85, QED 0.71
Compound (SMILES): Cc1ccncc1-c1c(Cl)ncn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HBYCORDMGMBVRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 347.83, ALogP 3.3, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(O)P(=O)(O)O
InChIKey: MZENGNOXTCCUDF-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonistic activity against lysophosphatidic acid receptor 2 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 2066 nM (pChEMBL 5.679999828338623)
Descriptors: MW 419.54, ALogP 5.03, HBA 3, HBD 4, PSA 106.86, QED 0.13
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(F)P(=O)(O)O
InChIKey: FZRVIHRVKSRALK-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonistic activity against lysophosphatidic acid receptor 2 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 421.53, ALogP 6, HBA 2, HBD 3, PSA 86.63, QED 0.14
Compound (SMILES): Clc1nccnc1C1CN2CCC1CC2
InChIKey: LDYJZDYHQCHYAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 223.71, ALogP 1.94, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): CCCCCCCCCCN[C@H]1CC(C)[C@@H](O)C(O)[C@@H]1O
InChIKey: QOGWZNSUODQRIH-RZFLTCLSSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity against beta-galactosidase in bovine liver
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.47, ALogP 2.21, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC1CCCCC1
InChIKey: YXADZLOTFPFSML-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 473.61, ALogP 3.49, HBA 5, HBD 3, PSA 113.6, QED 0.4
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GYWXTRVEUURNEW-QDYOZFCWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tissue
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.36, ALogP -1.24, HBA 10, HBD 5, PSA 145.78, QED 0.46
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCN(C(=N)N)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: LSBNEHCBBLNSAV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 464.65, ALogP 4.86, HBA 3, HBD 3, PSA 95.35, QED 0.43
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCC(=O)O)cc1
InChIKey: NEAYDTITWAMODK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.49, ALogP 4.93, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCP(C)(=O)O)cc1
InChIKey: GYRSLHWASFQOPP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.49, ALogP 5.36, HBA 2, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3ccc(CN(C)C)cc3)o1)C(C)(C)CCC2(C)C
InChIKey: DTRFYGVLKVDZDU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.67, ALogP 6.52, HBA 3, HBD 1, PSA 45.48, QED 0.43
Compound (SMILES): CCCCCCCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: XJZJHBWBHUESJD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 489.66, ALogP 4.27, HBA 5, HBD 3, PSA 113.6, QED 0.22
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(C)(C)C)=C(O)O1
InChIKey: DWQUUYMMSPPQFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 587.74, ALogP 6.81, HBA 7, HBD 2, PSA 129.38, QED 0.27
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)=C(O)O1
InChIKey: CSLMKNPPJMHOQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 586.75, ALogP 7.42, HBA 6, HBD 2, PSA 116.49, QED 0.26
Compound (SMILES): CC(C)COC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1Cl
InChIKey: YXLKUMXBZZUGHU-ORFBVSJDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for enzyme human leukocyte HLE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 663.12, ALogP 2.98, HBA 7, HBD 6, PSA 200.23, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccccc1Cl
InChIKey: OPACFFJINGAWIU-KBWCOIMZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for enzyme human leukocyte HLE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 619.11, ALogP 3.43, HBA 6, HBD 5, PSA 162.93, QED 0.19
Compound (SMILES): CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: XPGDSOZXGGQUBM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.87, ALogP 3.99, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(C)C
InChIKey: CQPKNOWRJNOBOI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.55, ALogP 2.56, HBA 5, HBD 3, PSA 113.6, QED 0.44
Compound (SMILES): CCCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: GOYRCQFAGVGQLH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 433.55, ALogP 2.71, HBA 5, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): CCCCCCCCCc1ccc(CNCC(O)CC(=O)O)cc1
InChIKey: RNDCUJZLFBWJHF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.49, ALogP 3.9, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3ccc(CN)cc3)o1)C(C)(C)CCC2(C)C
InChIKey: BSFDQAWTALJLQU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.62, ALogP 5.92, HBA 3, HBD 2, PSA 68.26, QED 0.5
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)CCCc1ccccc1
InChIKey: WOQJETIRUBNJQZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 418.53, ALogP 2.57, HBA 5, HBD 2, PSA 101.57, QED 0.38
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)O
InChIKey: GLEMPIVMKMAASA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.43, ALogP 1.88, HBA 5, HBD 3, PSA 121.8, QED 0.53
Compound (SMILES): CCCCCCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: BJVLXPNAIXTDOW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.63, ALogP 3.88, HBA 5, HBD 3, PSA 113.6, QED 0.25
Compound (SMILES): CCC[C@]1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)=C(O)O1
InChIKey: NZPXPXAGXYTROM-QNGSWNHHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 602.68, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): CC(=O)N1CCC(=C2c3ccccc3CCc3ccccc32)CC1
InChIKey: SKRNSKVLMNAVBY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.43, ALogP 4.23, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: CUAONCDEYDRODA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.89, ALogP 4.39, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: SZXXTHFNGLCWIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.84, ALogP 3.6, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): Cc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: SDIQCJPTAHZCAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 346.84, ALogP 3.9, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)=C(O)O1
InChIKey: ZBHMRNYMELLCAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 551.68, ALogP 7.05, HBA 5, HBD 2, PSA 92.7, QED 0.27
Compound (SMILES): CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: NZESAJWMQSEBNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.31, ALogP 4.65, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)cc1
InChIKey: GOFFUWRUFCALLS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 429.6, ALogP 6.77, HBA 2, HBD 1, PSA 42.24, QED 0.49
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCNCC3)o1)C(C)(C)CCC2(C)C
InChIKey: URRIBSPPIMZGEU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.61, ALogP 5.26, HBA 3, HBD 2, PSA 54.27, QED 0.69
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)cc1
InChIKey: IEPGKKVDERKGDN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 365.39, ALogP 2.44, HBA 4, HBD 4, PSA 133.34, QED 0.48
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](CC(=O)O)CO3)cc1)N1CCOCC1
InChIKey: LOLMVTRGQZKBHS-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.47, ALogP 2.62, HBA 5, HBD 3, PSA 111.95, QED 0.5
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1
InChIKey: SEQAMEBLAGCPKC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.38, ALogP 2.39, HBA 4, HBD 4, PSA 125.5, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(Cl)cc2)cc1
InChIKey: FLERQJRELKLDIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 367.26, ALogP 4.25, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: VKBIYXIQBVJEPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.28, ALogP 4.26, HBA 5, HBD 0, PSA 61.19, QED 0.66
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc(F)c3)cc21
InChIKey: XFRVMTJXAGNUEA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Baculovirus-Expressed hPR-A
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 285.34, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-n4ccnc4)cc3)cncc2s1
InChIKey: LXJBCXBKCCFOCZ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.4, ALogP 3.63, HBA 6, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(-n4ccnc4)cc3)cncc2s1
InChIKey: PHWOURNMMDMHIU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.38, ALogP 3.37, HBA 6, HBD 1, PSA 83.03, QED 0.62
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(NCCCN4CCN(C)CC4)cc3)cncc2s1
InChIKey: HINBRASKMZKQNJ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.59, ALogP 3.5, HBA 7, HBD 2, PSA 69.73, QED 0.52
Compound (SMILES): Cc1cnc(CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)cn1
InChIKey: AXWVIWLWIYHXAX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 431.58, ALogP 5.56, HBA 4, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIKey: UNCOFUQMWOIDMS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 440.5, ALogP 2.71, HBA 5, HBD 3, PSA 121.8, QED 0.46
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(CCCCC(=O)O)CCC[C@@]23C)C1
InChIKey: IFIXXFKTBDCXOX-OBWQMAAISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1 from rabbit renal microsomes
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 358.57, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.42
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
InChIKey: PCSWXVJAIHCTMO-UHFFFAOYSA-P
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.68, ALogP 6.17, HBA 2, HBD 2, PSA 59.8, QED 0.21
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)CCC(C)Cc1ccccc1
InChIKey: PWUXNAGOBAFCRC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 446.59, ALogP 3.2, HBA 5, HBD 2, PSA 101.57, QED 0.34
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)CCCCc1ccccc1
InChIKey: BJEHDFJENJGXGI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 432.56, ALogP 2.96, HBA 5, HBD 2, PSA 101.57, QED 0.27
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](CCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIKey: NZECISUDKBBTDE-JOCHJYFZSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Tested for inhibitory activity of compound against Phospholipase A2 (PLA2)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 464.63, ALogP 4.79, HBA 5, HBD 1, PSA 87.69, QED 0.15
Compound (SMILES): CCCCCCCCCCCC(=O)N1C(=O)OC[C@@H]1COP(=O)([O-])OCC[N+](C)(C)C
InChIKey: GFWOXNLXNCLUMK-LJQANCHMSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Tested for inhibitory activity of compound against Phospholipase A2 (PLA2)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 464.54, ALogP 3.46, HBA 7, HBD 0, PSA 105.2, QED 0.18
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C4CCCCC4)SCCS3)cc1OC2(C)C
InChIKey: WZOWMTHJLNUSKG-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity towards Cannabinoid receptor 2
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 430.68, ALogP 7.22, HBA 4, HBD 1, PSA 29.46, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1csc(-c2ccncc2)n1
InChIKey: AIFPXANKFYDRSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.34, ALogP 4.48, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: BTBSWUSIRLTHIO-MXVIHJGJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.63, ALogP 6.15, HBA 3, HBD 2, PSA 79.54, QED 0.54
Compound (SMILES): COC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1
InChIKey: PAXZRVRVGRMDNY-MEMLXQNLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 479.66, ALogP 6.24, HBA 4, HBD 1, PSA 68.54, QED 0.5
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCCCC3)o1)C(C)(C)CCC2(C)C
InChIKey: MOQCWUPHRURMHB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 421.63, ALogP 6.84, HBA 2, HBD 1, PSA 42.24, QED 0.57
Compound (SMILES): CCN(CC)c1ccncc1-c1c(Cl)ncn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: ISAYKCYNWCTUIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.92, ALogP 3.84, HBA 6, HBD 0, PSA 68.09, QED 0.62
Compound (SMILES): COC(=O)CCCN(C)CCOc1ccc(Cc2ccccc2)cc1
InChIKey: QDTNBSZEDPOPNU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 341.45, ALogP 3.54, HBA 4, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: NPBWMMRUXMTIRC-ISLYRVAYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: Inhibition of inward ion current elicited by ATP at P2X1 receptor expressed in Xenopus oocytes
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 395.26, ALogP 2.63, HBA 8, HBD 4, PSA 178.97, QED 0.31
Compound (SMILES): Cc1nc(/N=N/c2ccc(C(=O)O)cc2)c(CP(=O)(O)O)c(C=O)c1O
InChIKey: YJQIQVWZVKKGAR-ISLYRVAYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Inhibition of inward ion current elicited by ATP at P2X2 receptor expressed in Xenopus oocytes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.27, ALogP 2.7, HBA 7, HBD 4, PSA 169.74, QED 0.34
Compound (SMILES): CCOC(=O)CCCNCCOc1ccc(Cc2ccccc2)cc1
InChIKey: BDEOSUHAXJRXAE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human whole blood LTB-4 production (Leukotriene B-4).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.45, ALogP 3.59, HBA 4, HBD 1, PSA 47.56, QED 0.5
Compound (SMILES): Nc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: KLOMJHRLJJRYDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 250.31, ALogP 2.82, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): CCCOc1c(OCCCO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
InChIKey: LIUJFXKHVUKCCX-VXKWHMMOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro effect on inhibition of the binding of [3H]C18-Platelet activating factor to human PMN membranes preparation
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 566.67, ALogP 4.22, HBA 10, HBD 1, PSA 126.82, QED 0.31
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-n4cncn4)cc3)cncc2s1
InChIKey: KKNDDGFARZLBCR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.39, ALogP 3.03, HBA 7, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-n4cccn4)cc3)cncc2s1
InChIKey: WDGQIQZOINIDJK-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.4, ALogP 3.63, HBA 6, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)OP(=O)(O)O)cc1
InChIKey: KLULNXUHMWEEKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.43, ALogP 3.28, HBA 4, HBD 4, PSA 113.01, QED 0.24
Compound (SMILES): CCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: GRBYKZJOZJYFPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.42, ALogP 4.19, HBA 2, HBD 3, PSA 83.55, QED 0.33
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CC[C@H](C(N)=O)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: KUOVHUVLNIQKRN-MXVIHJGJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 464.65, ALogP 5.55, HBA 3, HBD 2, PSA 85.33, QED 0.59
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: AJCSIIZYOAIBNX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 462.57, ALogP 2.56, HBA 6, HBD 2, PSA 118.64, QED 0.39
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)C(CC)Oc1ccccc1
InChIKey: RWWIHPQCCCEIPW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.53, ALogP 2.4, HBA 6, HBD 2, PSA 110.8, QED 0.36
Compound (SMILES): Cc1cnc(C(=O)NCC[C@@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)cn1
InChIKey: JXPPFBLPIXIHCM-WEAPTXNRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 569.62, ALogP -0.89, HBA 9, HBD 7, PSA 224.75, QED 0.13
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc3c(c2)OCO3)cc1
InChIKey: DLTZICHLUOWHAV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.82, ALogP 3.32, HBA 6, HBD 0, PSA 70.42, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccncc2)cc1
InChIKey: SGRSWKACIRCKFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.8, ALogP 2.99, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnccn2)NC(=O)OCc2ccccc2)C1O
InChIKey: TXIQHECSKRKYET-BATLZEKGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 555.6, ALogP -1.2, HBA 9, HBD 7, PSA 224.75, QED 0.13
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: IAHFYMPWOQDKNM-HVUWCZLESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 574.66, ALogP -1.4, HBA 8, HBD 7, PSA 219.7, QED 0.12
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)=C(O)O1
InChIKey: NXPJQUUFLZIPNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 565.74, ALogP 6.28, HBA 7, HBD 2, PSA 110.52, QED 0.3
Compound (SMILES): C=CCc1ncn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: DISQJSAXCXUEAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 3.81, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNC(=O)C(F)(F)F)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: ZJWDXQCLOHFJQI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 546.67, ALogP 6.74, HBA 3, HBD 2, PSA 71.34, QED 0.4
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CN)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: CARSFLDWCSMNOK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 450.67, ALogP 6.02, HBA 3, HBD 2, PSA 68.26, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(CNc2cc([N+](=O)[O-])ccc2C(=O)O)cc1
InChIKey: HMZYRLHWICHTKH-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory concentration against Plasminogen activator inhibitor-1 by antibody assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 460.27, ALogP 5.46, HBA 5, HBD 3, PSA 121.57, QED 0.32