lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)c(F)c3)cncc2s1
InChIKey: RLPRYNHUBJVIBD-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 = 10 nM (pChEMBL 8)
Descriptors: MW 322.75, ALogP 3.98, HBA 4, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCC(O)CO)cc3)cncc2s1
InChIKey: KPVZKFZUHBUISH-QPJJXVBHSA-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 427.48, ALogP 1.93, HBA 7, HBD 4, PSA 120.78, QED 0.41
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(C(C)=O)cc3)cncc2s1
InChIKey: PLTDSVDNFDQSDM-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.38, ALogP 3.65, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)O[C@@H](C)Cc1ccccc1
InChIKey: WNKGMQLRHKONID-ZFWWWQNUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L was determined in a fluorescence assay using 5 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 277.36, ALogP 3.1, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1
InChIKey: LISLUXJODLGWGJ-VQHVLOKHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.24, ALogP 3.13, HBA 5, HBD 1, PSA 108.75, QED 0.45
Compound (SMILES): CN1C2CCC1C(c1ncc(-c3ccccc3)o1)C(c1ccc(Cl)cc1)C2
InChIKey: ORVMQQOZCWAYLJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter was determined using 5-HT [3H]paroxetine as radioligand
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCCc1ccccc1
InChIKey: XKYMHQLYNCGEBF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 292.38, ALogP 1.9, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(I)c(N)c3c2OCCO3)CC1
InChIKey: FCKKCDRMGKXQDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at 5HT4 receptor expressed in HEK293/L9 cells by cAMP assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 474.34, ALogP 3.31, HBA 6, HBD 1, PSA 74.02, QED 0.39
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UMJZICCVSZNIFJ-MYGWSCCLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Evaluated for agonist activity against human Melanocortin 1 receptor using hMC1-R assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 1042.19
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-MYJAXEPASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Evaluated for agonist activity against human Melanocortin 1 receptor using hMC1-R assay
Measurement: EC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 1074.26
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: WKIMWNKNDQXNCK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.34, ALogP 1.67, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): CC1=C(CCOC(=O)C2=CC2)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)c(CCOC(=O)C1=CC1)c3C
InChIKey: BVEOSMIZFYTGKJ-YAUQGLDISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 730.82, ALogP 7.35, HBA 8, HBD 4, PSA 184.56, QED 0.12
Compound (SMILES): CC1=C(C(COC(=O)c2ccc(N(C)C)cc2)OC(=O)c2ccc(N(C)C)cc2)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(COC(=O)c1ccc(N(C)C)cc1)OC(=O)c1ccc(N(C)C)cc1)=C3C
InChIKey: HJPJSEJRKLZTII-YFTOVEINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 1219.41
Compound (SMILES): c1ccc2c(Cn3ccnc3)c[nH]c2c1
InChIKey: FRADTKAUXQUOIJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of 11 beta-hydroxylase from rat adrenal gland
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 197.24, ALogP 2.41, HBA 2, HBD 1, PSA 33.61, QED 0.67
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: NVIBFTUPAARCBA-MYGWSCCLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Evaluated for agonist activity against human Melanocortin 1 receptor using hMC1-R assay
Measurement: EC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 1150.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: XKNNYYXDOBIKRE-MYGWSCCLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Evaluated for agonist activity at cloned mammalian Melanocortin 4 receptor
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 1058.64
Compound (SMILES): Cc1c(CN(C=O)c2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: SNJHJFBATIFPBS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 377.24, ALogP 2.97, HBA 6, HBD 2, PSA 111.02, QED 0.68
Compound (SMILES): Cc1c(CN(C=O)c2cc(Cl)c(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: CIURVVJJFVTBEE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 411.68, ALogP 3.62, HBA 6, HBD 2, PSA 111.02, QED 0.5
Compound (SMILES): CC(C)c1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O
InChIKey: SWCVUCGNOPVPNZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of 11 beta-hydroxylase from rat adrenal gland
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 3.48, HBA 4, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): O=C(O)CCn1cc(Cn2ccnc2)c2ccccc21
InChIKey: OYFYHWCPIXGZGF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of 11 beta-hydroxylase from rat adrenal gland
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.3, ALogP 2.36, HBA 4, HBD 1, PSA 60.05, QED 0.77
Compound (SMILES): CSc1ccccc1NCc1c[nH]cn1
InChIKey: HHQOMPROOBMQGY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 219.31, ALogP 2.74, HBA 3, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
InChIKey: HFHIDKQMGIGARX-ATXIYDNESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 652.71, ALogP 8.15, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1
InChIKey: SIGPAXROBLPQJS-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 366.53, ALogP 2.97, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 360.32, ALogP 1.76, HBA 7, HBD 5, PSA 144.52, QED 0.3
Compound (SMILES): COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIKey: ZPMNHBXQOOVQJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.88, ALogP 2.09, HBA 5, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OQCUZRRTKCFWET-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.39, ALogP 4.27, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: YVZIBNGIENXYSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro percent inhibition of Prostaglandin G/H synthase 2 (COX-2) in human whole blood was determined
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 380.83, ALogP 3.74, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(Br)c2)CC1
InChIKey: JBIWUVRCMUOUNK-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.4, ALogP 3.72, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21
InChIKey: SJEIIHOXPXOSSN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-Ro- 5-4864 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 331.37, ALogP 4.57, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: ROZBXXFOBQMJQB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-Ro- 5-4864 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 346.39, ALogP 4.39, HBA 4, HBD 0, PSA 43.7, QED 0.69
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21
InChIKey: DUPMTWWDEZKFAZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-Ro- 5-4864 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 388.47, ALogP 5.48, HBA 4, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): Cc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3ccccc3O2)cc1
InChIKey: KVEJUNNTLYYMDH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-Ro- 5-4864 from rat adrenal peripheral-type benzodiazepine receptor (PBR)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 360.41, ALogP 4.7, HBA 4, HBD 0, PSA 43.7, QED 0.67
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-JMNYKWSOSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from human NPFFR2 expressed in HEK293 cells incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1111.32
Compound (SMILES): CCN(CC)C(=O)c1ccccc1OCC1=NCCN1
InChIKey: RQXPJRXQQKFJSK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.35, ALogP 1.55, HBA 4, HBD 1, PSA 53.93, QED 0.86
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
InChIKey: JAUOIFJMECXRGI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.83, ALogP 4.02, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): CC(=O)OC1=C(c2ccc(Cl)cc2)Sc2ccccc2-n2cccc21
InChIKey: QPLIUHBKNKNSRD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.86, ALogP 5.63, HBA 4, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): c1ccc(N2CCCCC2)c(NCC2=NCCN2)c1
InChIKey: GHCVLCQQNTYWFS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.37, ALogP 2.09, HBA 4, HBD 2, PSA 39.66, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccccc1OCc1c[nH]cn1
InChIKey: ATKNWVZEWKNQHH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 2.47, HBA 3, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): CCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: MSLYBTUYFAYWQS-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 481.59, ALogP 3.15, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: WJDCRUSBRSNMME-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity of alpha-ketoesters towards papain at pH 6.0
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 467.57, ALogP 2.76, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2ccc(C)cc2-n2cccc21
InChIKey: AAHGDCOQBZOQPP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 347.44, ALogP 5.28, HBA 4, HBD 0, PSA 31.23, QED 0.59
Compound (SMILES): N#C/C(=C\c1cccs1)c1nc2ccccc2[nH]1
InChIKey: MDVSLHGZTWHJMW-CSKARUKUSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to identify antagonists of galanin receptor 2 (GALR2). (Class of assay: confirmatory) [Related pubchem assays: 828, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 251.31, ALogP 3.69, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): Cc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)s1
InChIKey: JTYKDXRADVCINF-DHZHZOJOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 4, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)OCc1ccccc1
InChIKey: RICWCUBNTCWPPW-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity of alpha-ketoesters towards papain at pH 6.0
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 530.62, ALogP 4.37, HBA 6, HBD 2, PSA 110.8, QED 0.25
Compound (SMILES): CN1C(=O)c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C1=O
InChIKey: URLWTPJXRLXCMF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 501.5, ALogP 1.63, HBA 8, HBD 5, PSA 148.25, QED 0.23
Compound (SMILES): CCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: YCUNEQYBXNSSJK-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 366.89, ALogP 4.67, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccc(O)nc2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: OVMOWLWODHONQF-WEAPTXNRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 590.66, ALogP -1.7, HBA 9, HBD 8, PSA 239.93, QED 0.1
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: VXYFKTJCQBMOEF-WEAPTXNRSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 589.68, ALogP -1.62, HBA 9, HBD 7, PSA 232.59, QED 0.08
Compound (SMILES): CN1C2CCC1C(c1nnc(-c3ccccc3)o1)C(c1ccc(Cl)cc1)C2
InChIKey: BTMJKIPIYJYOOV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter was determined using 5-HT [3H]paroxetine as radioligand
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCc1ccccc1
InChIKey: SFXFJMNNVMLAHN-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 495.62, ALogP 3.54, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: QDIFXVWJRNFSAW-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity of alpha-ketoesters towards papain at pH 6.0
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 481.59, ALogP 3.15, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): CCCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: DJUHRAPXNFPKDW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in Sf9 cells by scintillation counting method
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.92, ALogP 5.06, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CC1CC(NCCCCc2ccccc2)C(O)C(O)C1O
InChIKey: JAASDXALHMJLBB-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity against beta-galactosidase in bovine liver
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 293.41, ALogP 1.09, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: QFMKANIDVYDNPI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.57, ALogP 3.11, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: ZVMIBRXPFVHASQ-BATLZEKGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 575.65, ALogP -2.01, HBA 9, HBD 7, PSA 232.59, QED 0.11
Compound (SMILES): CN1C(=O)N2CCN=C2c2c1nc(-c1ccccc1)n2C
InChIKey: SCMCZOOFPVEYPJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 281.32, ALogP 1.72, HBA 4, HBD 0, PSA 53.73, QED 0.8
Compound (SMILES): Cn1c(-c2ccccc2)nc2c1C1=NCCN1C(=O)N2
InChIKey: NJTWDMAAWUBSLI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 267.29, ALogP 1.69, HBA 4, HBD 1, PSA 62.52, QED 0.85
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: LKVFZCXXFXGYDC-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity of alpha-ketoesters towards papain at pH 6.0
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 405.5, ALogP 1.93, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)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: HWYCFZUSOBOBIN-AQJXLSMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at NPFF1R (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 121.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1081.29
Compound (SMILES): CCCCCCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: QOGWZNSUODQRIH-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitory activity against beta-galactosidase in bovine liver
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 301.47, ALogP 2.21, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: PPNHBWGLEUAQKU-BHTNCQBCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 930.96, ALogP 1.66, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): CCn1cc(Cn2ccnc2)c2ccccc21
InChIKey: KIIFZBAPVHIJQJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of 11 beta-hydroxylase from rat adrenal gland
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 225.29, ALogP 2.91, HBA 3, HBD 0, PSA 22.75, QED 0.67
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: POQODJWQWWICOY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Cross-reactivity as binding to human androgen receptor (hAR)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 292.36, ALogP 4.97, HBA 2, HBD 1, PSA 35.82, QED 0.8
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: IPWKDRARRODXMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.36, ALogP 3.43, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cccc(C#N)c3)cc21
InChIKey: PDEIPQPDODOWPI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against steroid Androgen receptor
Measurement: Potency = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 274.37, ALogP 4.83, HBA 2, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
InChIKey: RUTWUYYXKRJIPS-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.5, ALogP 3.63, HBA 7, HBD 1, PSA 78.91, QED 0.48
Compound (SMILES): COCCOCCOCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: XLTDZXPZKLZLBS-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.47, ALogP 3.37, HBA 7, HBD 1, PSA 92.9, QED 0.49
Compound (SMILES): CN(c1ccccc1)c1ncnc2ccccc12
InChIKey: VCLXUEIYTZFLMO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 235.29, ALogP 3.4, HBA 3, HBD 0, PSA 29.02, QED 0.68
Compound (SMILES): c1ccc(CCNc2ncnc3ccccc23)cc1
InChIKey: YKOSADJQCBRMRR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 249.32, ALogP 3.28, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2
InChIKey: HZWVJPDDZQOYGA-QUTRQNJUSA-P
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 494.64, ALogP 6.2, HBA 2, HBD 2, PSA 31.82, QED 0.25
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VVKYIUFJEDANQO-VJANTYMQSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1DMeNPFF from human NPFFR2 expressed in HEK293 cells incubated for 2 hrs by scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 545.65, ALogP -2.76, HBA 7, HBD 8, PSA 249.91, QED 0.06
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4cccs4)cc3)cncc2s1
InChIKey: ZTSYXRFUSHSYMD-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.47, ALogP 5.18, HBA 5, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: HTOZHWWXFWCYGA-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.37, ALogP 3.15, HBA 5, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: PLJNYURYMQTAIF-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.38, ALogP 3.36, HBA 6, HBD 1, PSA 91.51, QED 0.72
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: OMRMJPJSXPRGHA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 529.64, ALogP 3.94, HBA 5, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(N)cc3)cncc2s1
InChIKey: BFDUIWWBUSVVMR-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 285.33, ALogP 2.77, HBA 5, HBD 2, PSA 91.23, QED 0.72
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIKey: ZDWVWKDAWBGPDN-UHFFFAOYSA-O
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(CO)cc3)cncc2s1
InChIKey: HIWXBVVIOFUFNV-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 300.34, ALogP 2.68, HBA 5, HBD 2, PSA 85.44, QED 0.78
Compound (SMILES): N=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CZKPOZZJODAYPZ-LROMGURASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 831.98, ALogP -1.84, HBA 11, HBD 11, PSA 323.89, QED 0.05
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: BQWHGKILBWBBEZ-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity of alpha-ketoesters towards papain at pH 6.0
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 543.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: KYXDNECMRLFQMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro percent inhibition of Prostaglandin G/H synthase 2 (COX-2) in human whole blood was determined
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 381.82, ALogP 2.99, HBA 5, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ODXQFEWQSHNQNI-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human non-glycosylated PAI1 using urokinase type plasminogen activator substrate by direct chromogenic assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 439.39, ALogP 5.52, HBA 4, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): CN[C@@H](Cc1ccccc1)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: NIHBDCADKSUQLK-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Tested for binding affinity towards rat gonadotropin releasing hormone receptor
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 523.56, ALogP 4.29, HBA 6, HBD 1, PSA 65.26, QED 0.36
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(CO)cc3)cncc2s1
InChIKey: DKSHLNJLLVFRRA-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.37, ALogP 2.94, HBA 5, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): N=C(N)NCCCC(NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: HSCSARKJCAZJSX-WUJZJPHMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 525.64, ALogP -2.35, HBA 7, HBD 9, PSA 239.61, QED 0.08
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnc3ccccc3c2)NC(=O)OCc2ccccc2)C1O
InChIKey: GIYGXCZBMRFGDH-TYZCMFQESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 604.67, ALogP 0.56, HBA 8, HBD 7, PSA 211.86, QED 0.12
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(COC)cc3)cncc2s1
InChIKey: GXYJXZGVXBXDEB-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 328.39, ALogP 3.59, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c(C(=O)NO)c1
InChIKey: FARMEEAGJWMFSZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix Metalloprotease-13 (MMP-13)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 613.69, ALogP 5.37, HBA 7, HBD 3, PSA 138.18, QED 0.1
Compound (SMILES): CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SWGSPVCVQPOXFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro percent inhibition of Prostaglandin G/H synthase 2 (COX-2) in human whole blood was determined
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 377.85, ALogP 3.24, HBA 5, HBD 1, PSA 87.21, QED 0.74
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCC(O)CO)cc3)cncc2s1
InChIKey: PQBNBLCBOHIBFG-ZZXKWVIFSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.46, ALogP 1.67, HBA 7, HBD 4, PSA 134.77, QED 0.42
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN4CCOCC4)cc3)cncc2s1
InChIKey: QWJGUZRSOSDRAN-QPJJXVBHSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.56, ALogP 2.91, HBA 7, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCN4CCOCC4)cc3)cncc2s1
InChIKey: HKXYPZQSYGTMCA-ZZXKWVIFSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.54, ALogP 2.65, HBA 7, HBD 2, PSA 106.78, QED 0.51
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(COCCOC)cc3)cncc2s1
InChIKey: BOOKJZATIDHCNY-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.45, ALogP 3.61, HBA 6, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3OCCCP(=O)(O)O)c2n1
InChIKey: OJNSVMIPSNMEFV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 379.31, ALogP 1.11, HBA 8, HBD 4, PSA 156.61, QED 0.35
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: WRGQSWVCFNIUNZ-GDCKJWNLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity against lysophosphatidic acid receptor 3 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 436.53, ALogP 5.04, HBA 5, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(=O)(O)O
InChIKey: BCSUWOZFWWBYSX-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity against lysophosphatidic acid receptor 3 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.52, ALogP 5.25, HBA 3, HBD 3, PSA 95.86, QED 0.15
Compound (SMILES): Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
InChIKey: ISUOMOOYAOQQPZ-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse BuChE
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 661.88, ALogP 8.05, HBA 7, HBD 3, PSA 111.55, QED 0.05
Compound (SMILES): CC(C)COC(=O)NC(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1Cl)C(C)C
InChIKey: IUZHSMGDOMNJSI-YNEXMFEJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity NS3 protease K136M
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 633.13, ALogP 3.77, HBA 6, HBD 5, PSA 162.93, QED 0.17
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3CCP(=O)(O)O)c2n1
InChIKey: HUKSVHVNPDSCKS-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mus musculus
UniProt: P23492
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 349.29, ALogP 0.88, HBA 7, HBD 4, PSA 147.38, QED 0.5
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PAOANWZGLPPROA-RQXXJAGISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): COCCOCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: BSGWENRJMHCCLG-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 561.63, ALogP -2.4, HBA 9, HBD 7, PSA 232.59, QED 0.11
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(N4CCN(C)CC4)cc3)cncc2s1
InChIKey: COBAUFUDBBKSJO-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
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)OCc1ccccc1
InChIKey: XKHFYMXHVSZNOX-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity of alpha-ketoesters towards papain at pH 6.0
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.55, ALogP 3.53, HBA 6, HBD 2, PSA 110.8, QED 0.36
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=S)P(=O)(O)O
InChIKey: XZTCVMGTFXITNZ-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity against lysophosphatidic acid receptor 3 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): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nccc3ccccc23)NC(=O)OCc2ccccc2)C1O
InChIKey: JCPAEYOQOCMVAW-UNFSCDGZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metalloprotease-1 (MMP-1)
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)c2ccc3ccccc3n2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: RMSOJTRFERBDMB-TYZCMFQESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human thrombolytic protease Plasmin.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 625.71, ALogP -0.85, HBA 9, HBD 7, PSA 232.59, QED 0.1
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(C(O)CO)cc3)cncc2s1
InChIKey: YHJUZJLDRQAUCV-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of VCAM-1 in human endothelial cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.45, ALogP 3.28, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=O)P(O)(O)=S
InChIKey: RULDNVDOWBRXSL-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity against lysophosphatidic acid receptor 3 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity against lysophosphatidic acid receptor 3 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity against lysophosphatidic acid receptor 3 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 371.4, ALogP 0.36, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): CCCCCCCCCc1ccc(CNCCC(O)C(=O)O)cc1
InChIKey: WMLSDMINRWPYKX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 335.49, ALogP 3.9, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(O)P(=O)(O)O
InChIKey: MZENGNOXTCCUDF-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity against lysophosphatidic acid receptor 3 using [35S]GTP-gamma-S as radioligand tested in vitro
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.54, ALogP 5.03, HBA 3, HBD 4, PSA 106.86, QED 0.13