lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccccc2)cc1
InChIKey: PFBDBTJRFNNBKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 670 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: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-Fucosidase in bovine kidney
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonistic activity against lysophosphatidic acid receptor 1 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonistic activity against lysophosphatidic acid receptor 1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonistic activity against lysophosphatidic acid receptor 1 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
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: Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
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), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
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), Rattus norvegicus
UniProt: Q64640
Assay: Evaluated in vitro for inhibitory activity against Adenosine kinase (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 leukotriene A4 hydrolase (LTA-4).
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 355.48, ALogP 3.93, HBA 4, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N\OCCO/N=C/c3ccc(O)c(O)c3)ccc21
InChIKey: OOOXOSSUALIGRD-WFOJNGAISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 417.47, ALogP 4.63, HBA 7, HBD 2, PSA 88.57, QED 0.19
Compound (SMILES): Cc1nc(O)c2c(ccc3ccc(S(=O)(=O)Nc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc32)n1
InChIKey: SVDMCNNCRPTKSP-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase isolated from an Escherichia coli harboring thy A gene cloned from SV40 transformed human fibroblast cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 538.54, ALogP 2.65, HBA 8, HBD 5, PSA 195.88, QED 0.2
Compound (SMILES): Cc1nc(O)c2c(ccc3c(S(=O)(=O)Nc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cccc32)n1
InChIKey: DRCAJGUBGOLYTB-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase isolated from an Escherichia coli harboring thy A gene cloned from SV40 transformed human fibroblast cells
Measurement: Ki = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 538.54, ALogP 2.65, HBA 8, HBD 5, PSA 195.88, QED 0.2
Compound (SMILES): Cc1nc(O)c2c(n1)CCc1ccc(S(=O)(=O)N(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc1-2
InChIKey: LXIRCNCEHHMOMC-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase isolated from an Escherichia coli harboring thy A gene cloned from SV40 transformed human fibroblast cells
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 554.58, ALogP 2.13, HBA 8, HBD 4, PSA 187.09, QED 0.31
Compound (SMILES): CN1C(=O)CN(CCC(=O)O)C(=O)c2cc(C#Cc3ccc(C(=N)N)cc3)ccc21
InChIKey: ZGISQAAIGWPLSR-UHFFFAOYSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 404.43, ALogP 1.26, HBA 4, HBD 3, PSA 127.79, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(C=O)n2-c2ccc(F)cc2)cc1
InChIKey: QIXWPIPIFUVSGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 2.89, HBA 5, HBD 0, PSA 69.03, QED 0.68
Compound (SMILES): CC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)C[C@@H]1C
InChIKey: BVJYTMBJKHKHNE-YXWRBFHGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.9, ALogP 3.48, HBA 3, HBD 0, PSA 36.44, QED 0.77
Compound (SMILES): CC(C)CC(=O)N[C@@H](CCCCNC(=O)c1ccc(C(=N)N)cc1)CC(=O)O
InChIKey: OPSRUAAFZJIVQO-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.48, ALogP 1.88, HBA 4, HBD 5, PSA 145.37, QED 0.21
Compound (SMILES): CCCCCCCCCc1ccc(CNCCC(O)C(=O)O)cc1
InChIKey: WMLSDMINRWPYKX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 335.49, ALogP 3.9, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
InChIKey: XKFYFSNOQRUIAO-ZBFHGGJFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of unactivated human platelet aggregation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 492.51, ALogP 0.01, HBA 9, HBD 5, PSA 210.06, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cnccc2Cl)cc1
InChIKey: OJUCYGLPJRUYEL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonistic activity against lysophosphatidic acid receptor 1 receptor using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 1225 nM (pChEMBL 5.909999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonistic activity against lysophosphatidic acid receptor 1 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.53, ALogP 6, HBA 2, HBD 3, PSA 86.63, QED 0.14
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2c(F)c(-c3ccc(OCC(C)C)cc3)c(CN(C)Cc3ccco3)n2c1=O
InChIKey: SSFRSHWORAHUPE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human Gonadotropin-releasing hormone receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 603.67, ALogP 6.53, HBA 8, HBD 0, PSA 78.32, QED 0.15
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2c(F)c(-c3ccc(OCC(C)C)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: ZOCXCJCZDPOQKF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human Gonadotropin-releasing hormone receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 613.71, ALogP 6.94, HBA 7, HBD 0, PSA 65.18, QED 0.14
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@@]2(C)CCC[C@@]3(C)/C=C/C(=O)O)C1
InChIKey: FNEDWPSYNFYGHZ-RYRDQYGKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition of Prostaglandin G/H synthase 2 from sheep placental cotyledons
Measurement: IC50 = 69700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 328.5, ALogP 5.76, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CCCCC(CCn1oc(=O)[nH]c1=O)c1cccc(Oc2cccc(C)c2)c1
InChIKey: MUQUBCRWOUZJNM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 382.46, ALogP 4.59, HBA 5, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): C/C(=C/Cn1oc(=O)[nH]c1=O)c1cccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: UTPYMBSUSZURCI-XGICHPGQSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro concentration required for inhibition of tissue type plasminogen activator by plasminogen activator inhibitor-1 at concentration 25 um
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 474.36, ALogP 4.85, HBA 5, HBD 1, PSA 77.23, QED 0.52
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]OXO-M as the radioligand.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 223.71, ALogP 1.94, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OLADVLSBDMEFSV-XCMPHRBOSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1097.29
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LUIVPHJNMUTNHC-LEUXIJPOSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1111.32
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1cc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc1-2
InChIKey: FSHQGUZSGYQVSI-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase isolated from an Escherichia coli harboring thy A gene cloned from SV40 transformed human fibroblast cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 541.54, ALogP 1.38, HBA 9, HBD 6, PSA 221.9, QED 0.23
Compound (SMILES): CCCCCCCCCCN[C@H]1CC(C)[C@@H](O)C(O)[C@@H]1O
InChIKey: QOGWZNSUODQRIH-RZFLTCLSSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-Fucosidase in bovine kidney
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.61, ALogP 3.49, HBA 5, HBD 3, PSA 113.6, QED 0.4
Compound (SMILES): CCC(C)NC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: IJIQMZWXUXFIHX-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.55, ALogP 2.71, HBA 5, HBD 3, PSA 113.6, QED 0.44
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
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), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 319.49, ALogP 4.93, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): O=C1C(O)=C(c2csc3ccccc23)C(=O)C(O)=C1c1ccccc1
InChIKey: CWUQTEMXMKCOTG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Activation of human insulin receptor tyrosine kinase (IRTK)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.38, ALogP 4.29, HBA 5, HBD 2, PSA 74.6, QED 0.68
Compound (SMILES): CCOC(=O)CCN(c1ncc(-c2ccc(C(=N)NC(=O)OCC)cc2)s1)C1CCN(CC(=O)OCC)CC1
InChIKey: UWGFMPBTVIRWLP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation
Measurement: IC50 > 90 nM (pChEMBL 7.046000003814697)
Descriptors: MW 559.69, ALogP 3.67, HBA 11, HBD 2, PSA 134.15, QED 0.17
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCP(C)(=O)O)cc1
InChIKey: GYRSLHWASFQOPP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.49, ALogP 5.36, HBA 2, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)CCc3ccccc3)c2=O)c1F
InChIKey: DIYJIVUMGPNOJA-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 523.56, ALogP 4.42, HBA 6, HBD 1, PSA 79.25, 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), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.67, ALogP 6.52, HBA 3, HBD 1, PSA 45.48, QED 0.43
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(CC(=O)NS(=O)(=O)c4ccc(I)cc4)CCC[C@@]23C)C1
InChIKey: IQHMKFJZOGUQIL-MEVFAHFPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition of Prostaglandin G/H synthase 2 from sheep placental cotyledons
Measurement: IC50 = 72200 nM (pChEMBL 4.139999866485596)
Descriptors: MW 581.56, ALogP 6.62, HBA 3, HBD 1, PSA 63.24, QED 0.31
Compound (SMILES): CCCN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
InChIKey: MQMXARVYZMSAQP-IBGZPJMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 356.51, ALogP 3.47, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc(C)c6C)CC5)CC4)OCCO3)cc2)cc1
InChIKey: LTJMQIGVDRWXTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 618.8, ALogP 5.36, HBA 7, HBD 0, PSA 85.38, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccccc6OC)CC5)CC4)OCCO3)cc2)cc1
InChIKey: RSDIWZROAYJBOK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 620.77, ALogP 4.75, HBA 8, HBD 0, PSA 94.61, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccccc6C(F)(F)F)CC5)CC4)OCCO3)cc2)cc1
InChIKey: TXOWFLDRXBQZQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 658.74, ALogP 5.76, HBA 7, HBD 0, PSA 85.38, QED 0.32
Compound (SMILES): CCCCCCCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: XJZJHBWBHUESJD-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 = 19 nM (pChEMBL 7.71999979019165)
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: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for enzyme NS3 protease wild-type
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for enzyme NS3 protease wild-type
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 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 = 140 nM (pChEMBL 6.849999904632568)
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: 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 = 50 nM (pChEMBL 7.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 335.49, ALogP 3.9, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): CC1(Cc2ccccc2)C(=O)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: VJEWIKPUMZOACV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 347.85, ALogP 5.46, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: HPKCFBBXVSMUKQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human Gonadotropin-releasing hormone receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 635.74, ALogP 6.11, HBA 9, HBD 0, PSA 101.86, QED 0.14
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), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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: 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 = 2900 nM (pChEMBL 5.539999961853027)
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: 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 = 22 nM (pChEMBL 7.659999847412109)
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: 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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 475.63, ALogP 3.88, HBA 5, HBD 3, PSA 113.6, QED 0.25
Compound (SMILES): CN1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: VUQLWEZYDIEMAG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 327.86, ALogP 3.17, HBA 3, HBD 0, PSA 19.37, QED 0.8
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: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
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: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.84, ALogP 3.9, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): O=C1CCC2CN(C3c4ccc(Cl)cc4CCc4cccnc43)CCN12
InChIKey: XIMBWYVCWCNCSS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 367.88, ALogP 3.23, HBA 3, HBD 0, PSA 36.44, QED 0.78
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: Ki = 6 nM (pChEMBL 8.220000267028809)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.31, ALogP 4.65, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): Nc1nc(OCc2ccc(Br)cc2)c2[nH]cnc2n1
InChIKey: QIXOGNZOEFQFOZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 256.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 320.15, ALogP 2.28, HBA 5, HBD 2, PSA 89.71, QED 0.77
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), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
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), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.61, ALogP 5.26, HBA 3, HBD 2, PSA 54.27, QED 0.69
Compound (SMILES): Cc1cccc2c(C3=C(O)C(O)=C(c4c[nH]c5ccccc45)C(=O)C3=O)c[nH]c12
InChIKey: QAKWFQNTFXZLSG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Activation of human insulin receptor tyrosine kinase (IRTK)
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 384.39, ALogP 4.35, HBA 4, HBD 4, PSA 106.18, QED 0.3
Compound (SMILES): O=C1C(O)=C(c2c[nH]c3ccccc23)C(=O)C(O)=C1c1ccccc1
InChIKey: ZSQKHJXLUFGBIE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Activation of human insulin receptor tyrosine kinase (IRTK)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 331.33, ALogP 3.56, HBA 4, HBD 3, PSA 90.39, QED 0.63
Compound (SMILES): O=C1Nc2ccc(-c3cccc(Cl)c3)cc2C12CCC2
InChIKey: GYSRYBPJNDBMKL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 283.76, ALogP 4.38, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCC1(CC)C(=O)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: ICCTYUVQUOHWGU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 299.8, ALogP 5.02, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2c(F)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: BESXPIQHJIJZFU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human Gonadotropin-releasing hormone receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 628.72, ALogP 6.38, HBA 8, HBD 0, PSA 78.07, QED 0.14
Compound (SMILES): CCC1C(=O)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: FPXSSMRJZOTADU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor antagonist activity based on its ability to block progesterone induced alkaline phosphatase in the human breast cancer cell line T47D
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 271.75, ALogP 4.45, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: CYCBXKJGMMXKHS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human Gonadotropin-releasing hormone receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 568.65, ALogP 5.21, HBA 8, HBD 0, PSA 78.07, QED 0.2
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2c(F)c(-c3cccc(OC)c3)c(CN(C)Cc3ccco3)n2c1=O
InChIKey: UEQGUDFYRACBAE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human Gonadotropin-releasing hormone receptor
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 561.59, ALogP 5.5, HBA 8, HBD 0, PSA 78.32, QED 0.21
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: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.39, ALogP 2.44, HBA 4, HBD 4, PSA 133.34, QED 0.48
Compound (SMILES): CC(C)Oc1cc(OCCc2ccc(C(=N)N)cc2)cc(OCc2ccccc2CCc2ccc(O)cc2)c1
InChIKey: FMIQMDFYQNEHTJ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel (VSCC) in IMR-32 at 10 uM
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 524.66, ALogP 6.45, HBA 5, HBD 3, PSA 97.79, QED 0.14
Compound (SMILES): CC(C)Oc1cc(OCCc2ccc(C(=N)N)cc2)cc(OCc2ccccc2CCc2cccc(O)c2)c1
InChIKey: VTUMKXYASMMBLZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel (VSCC) in IMR-32 at 10 uM
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 524.66, ALogP 6.45, HBA 5, HBD 3, PSA 97.79, QED 0.14
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: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
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: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.38, ALogP 2.39, HBA 4, HBD 4, PSA 125.5, QED 0.48
Compound (SMILES): CC(=O)N1CCCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: YXVBVLBTWNPTMZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 369.9, ALogP 3.48, HBA 3, HBD 0, PSA 36.44, QED 0.77
Compound (SMILES): CC(=O)N1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIKey: WKKVFBRODLNPAM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 320.44, ALogP 3.04, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(Cl)cc2)cc1
InChIKey: FLERQJRELKLDIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: In vitro antagonist activity against human progesterone receptor isoform B(hPR-B) in mammalian(CV-1) cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 285.34, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(CCC(=O)NS(=O)(=O)c4ccc(I)cc4)CCC[C@@]23C)C1
InChIKey: IAJJMKMHRGKLOD-OUMCUBCUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition of Prostaglandin G/H synthase 2 from sheep placental cotyledons
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 595.59, ALogP 7.01, HBA 3, HBD 1, PSA 63.24, QED 0.28
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(C/C=C\C(=O)O)CCC[C@@]23C)C1
InChIKey: SPAJNWKSKFFRBI-JGQXIVLHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition of Prostaglandin G/H synthase 2 from sheep placental cotyledons
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 342.52, ALogP 6.15, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-n4ccnc4)cc3)cncc2s1
InChIKey: LXJBCXBKCCFOCZ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E 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), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
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: 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 = 5.7 nM (pChEMBL 8.239999771118164)
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 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 from sheep placental cotyledons
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 358.57, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: MQIRIXQLZCCHDJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki >= 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.89, ALogP 3.7, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
InChIKey: PCSWXVJAIHCTMO-UHFFFAOYSA-P
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.68, ALogP 6.17, HBA 2, HBD 2, PSA 59.8, QED 0.21
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2c1
InChIKey: MMLXGMVDEZYNBK-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 20 uM ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 501.52, ALogP 0.38, HBA 7, HBD 6, PSA 204.68, QED 0.16
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)CCC(C)Cc1ccccc1
InChIKey: PWUXNAGOBAFCRC-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 = 1600 nM (pChEMBL 5.800000190734863)
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: 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 = 1900 nM (pChEMBL 5.71999979019165)
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, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Compound was tested for inhibitory activity against type II Phospholipase A2 (PLA2) isolated from japanese mamushi (Agkistrodon halys blomhoffii) venom
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, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Compound was tested for inhibitory activity against type II Phospholipase A2 (PLA2) isolated from japanese mamushi (Agkistrodon halys blomhoffii) venom
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 464.54, ALogP 3.46, HBA 7, HBD 0, PSA 105.2, QED 0.18