lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIKey: ZNVJBKVJJHNRRV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 352.43, ALogP 3.41, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): O=C1COc2cc(CN3CCN(c4ccccc4)CC3)ccc2N1
InChIKey: CDXSZIGVTVIYPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 323.4, ALogP 2.34, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DVQGHYMQIXFLEX-FPNDJTSKSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Binding affinity against NEP from rabbit kidney(neutral endopeptidase)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.47, ALogP -0.95, HBA 7, HBD 7, PSA 196.12, QED 0.18
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccc(Cl)c(Cl)c1)C3
InChIKey: CIMZNQGMRUUJFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against pneumocystis carinii Dihydrofolate reductase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.26, ALogP 3.05, HBA 6, HBD 2, PSA 93.95, QED 0.72
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(Cl)c1
InChIKey: NFFDUBFVBHVZQY-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Compound was tested for inhibition of human secretory pancreatic PLA2
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 414.85, ALogP 3.04, HBA 5, HBD 2, PSA 111.62, QED 0.43
Compound (SMILES): c1cc2c(cc1OCCCCOc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FETCHTUKZYXAPU-DODYBPFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 677.03, ALogP 9.64, HBA 4, HBD 0, PSA 24.94, QED 0.22
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCCCCCN1CC[C@]24CCCC[C@H]2[C@H]1Cc1ccc(O)cc14)CC3
InChIKey: VPHSDAYKTKNSSR-VMRXFDFMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 568.85, ALogP 7.48, HBA 4, HBD 2, PSA 46.94, QED 0.34
Compound (SMILES): CS(=O)(=O)NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1
InChIKey: WMWXMWABKUQJNC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 545.52, ALogP 1.76, HBA 10, HBD 6, PSA 207.76, QED 0.16
Compound (SMILES): O=C(OC[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-LJQANCHMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): O=c1cc[nH]c(=S)[nH]1
InChIKey: ZEMGGZBWXRYJHK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 128.16, ALogP 0.43, HBA 2, HBD 2, PSA 48.65, QED 0.5
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1Cc1ccccc1
InChIKey: YYQONSDMTKAAED-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Compound was tested for inhibition of human secretory pancreatic Phospholipase A2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 470.53, ALogP 3.97, HBA 5, HBD 2, PSA 111.62, QED 0.27
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: BHLXTPHDSZUFHR-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Compound was tested for inhibition of human secretory pancreatic Phospholipase A2
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 380.4, ALogP 2.38, HBA 5, HBD 2, PSA 111.62, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIKey: CHPZSVIXPWGKFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement.
Measurement: Ki > 5880 nM (pChEMBL 5.230999946594238)
Descriptors: MW 353.42, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): O=C1COc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: UFFHNEZNXKJHFB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of alpha1B adrenergic receptor (unknown origin)
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.84, ALogP 2.99, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIKey: FTMQGFFVKGHYEQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.8-3.7
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 342.48, ALogP 3.95, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): Oc1ccc(SCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: YZVVGGTZPQAPIC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.49, ALogP 4.44, HBA 3, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): c1ccc(CC2CCN(CCSc3ccccc3)CC2)cc1
InChIKey: YMBNTGAWHCIVEX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.49, ALogP 4.73, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1
InChIKey: YNBUJXJHKVCTQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 8-43
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.5, ALogP 4.19, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OS(=O)(=O)C(F)(F)F)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIKey: PGZMFZSVWPPODZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition activity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using radio binding assays
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.63, ALogP 5.25, HBA 9, HBD 1, PSA 117.87, QED 0.22
Compound (SMILES): O=C(OC[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-IBGZPJMESA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): O=C(OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc2ccccc2c1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: CHWIXPJSXKQFCT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 657.65, ALogP 4.34, HBA 10, HBD 6, PSA 207.76, QED 0.09
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-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 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): Cc1cccc(C)c1OC[C@H](C)N
InChIKey: VLPIATFUUWWMKC-JTQLQIEISA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): O=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VPEJFQOFLQHCIE-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 587.54, ALogP 3.34, HBA 10, HBD 7, PSA 210.92, QED 0.11
Compound (SMILES): CC1=C(/C=C/C#Cc2ccc(C(=O)O)cn2)C(C)(C)CCC1
InChIKey: DSQMLDQMOIVLSY-WEVVVXLNSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of retinoic acid receptor RAR gamma
Measurement: EC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 295.38, ALogP 4.21, HBA 2, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): NC(=O)Nc1cccc2c1C(=O)c1c(-c3csc(Cl)c3)n[nH]c1-2
InChIKey: AGIIDJZSMZSLJN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 344.78, ALogP 3.49, HBA 4, HBD 3, PSA 100.87, QED 0.52
Compound (SMILES): CC1=C(C#Cc2ccc3cc(C(=O)O)ccc3c2)C(C)(C)CCC1
InChIKey: CLVSDTWUASDNAN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of retinoic acid receptor RAR beta
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 318.42, ALogP 5.42, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: JKUCDLNLWFSEAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition activity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using radio binding assays
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.65, ALogP 4.58, HBA 8, HBD 1, PSA 100.8, QED 0.37
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: CABBMMXFOOZVMS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity at human CCK2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 605.65, ALogP 5.03, HBA 5, HBD 3, PSA 139.36, QED 0.24
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OCCF)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIKey: DUMFBDNWYSCVRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition activity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using radio binding assays
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 529.62, ALogP 5.37, HBA 7, HBD 1, PSA 83.73, QED 0.33
Compound (SMILES): c1ccc(CC2CCN(CCCSc3ccccc3)CC2)cc1
InChIKey: LZAJCBKXRGTZBY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.52, ALogP 5.12, HBA 2, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C(N)=O)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: VFXRXIHKXXMGNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition activity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using radio binding assays
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.56, ALogP 3.77, HBA 5, HBD 2, PSA 87.9, QED 0.59
Compound (SMILES): CN(C)C(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1
InChIKey: WQSCDMQTCWOCID-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.48, ALogP 2.77, HBA 9, HBD 5, PSA 164.83, QED 0.22
Compound (SMILES): c1ccc(CC2CCN(CCSc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: DPKZEFSLBNRNCR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.52, ALogP 4.61, HBA 3, HBD 1, PSA 31.92, QED 0.66
Compound (SMILES): CC1=C(/C=C/C#Cc2ccccc2C(=O)O)C(C)(C)CCC1
InChIKey: XJDWNAKSTIPXAY-NTUHNPAUSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of retinoic acid receptor RAR gamma; not active
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C(=N)N)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: LBFHWQWAWLKTEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition activity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using radio binding assays
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.58, ALogP 3.96, HBA 5, HBD 3, PSA 94.68, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: QXLNAYIFEMXTDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition activity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using radio binding assays
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OS(C)(=O)=O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1
InChIKey: FRSKIBLQHPOBGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition activity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using radio binding assays
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 561.66, ALogP 4.36, HBA 9, HBD 1, PSA 117.87, QED 0.33
Compound (SMILES): c1ccc(CC2CCN(CCSc3nc4ccc[nH]c-4n3)CC2)cc1
InChIKey: MFEPIPQYBXEVQH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.51, ALogP 3.96, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H](OC(=O)c3cc(O)c(C(=O)c4c(O)cccc4C(=O)O)c(O)c3)[C@H](NC(=O)c3ccc(O)cc3)C2)cc1
InChIKey: HYMQDYSTAVHSCZ-VAVYLYDRSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 704.71, ALogP 3.56, HBA 11, HBD 6, PSA 228.07, QED 0.11
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1O
InChIKey: QYEKPILGAVXHQH-HXUWFJFHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 621.62, ALogP 3.27, HBA 11, HBD 5, PSA 196.76, QED 0.12
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIKey: OXWCQAJYVSZJIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition activity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using radio binding assays
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.57, ALogP 4.73, HBA 7, HBD 2, PSA 94.73, QED 0.4
Compound (SMILES): O=C(OC1COc2cc(O)ccc2C1)c1cc(O)c(O)c(O)c1
InChIKey: LOLKYMTZMQQFNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using wild type HIV-1-RT enzyme
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(SCCN3CCC(Cc4ccccc4)CC3)nc2c1
InChIKey: JCSFRTQDZHPDIT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.52, ALogP 4.52, HBA 5, HBD 1, PSA 75.06, QED 0.36
Compound (SMILES): O=C(OCC(COc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: ZMNWXCJLFBVMEJ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 623.59, ALogP 3.02, HBA 11, HBD 6, PSA 216.99, QED 0.1
Compound (SMILES): O=C(OCC(NS(=O)(=O)c1ccccc1)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: VMKYWYSMWRGVAG-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 593.57, ALogP 3.31, HBA 10, HBD 6, PSA 207.76, QED 0.12
Compound (SMILES): c1ccc(CC2CCN(CCCSc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: WWSLKCMTKLTICP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 365.55, ALogP 5, HBA 3, HBD 1, PSA 31.92, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(SCCCN3CCC(Cc4ccccc4)CC3)nc2c1
InChIKey: NUOUVDQBWABUQE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.54, ALogP 4.91, HBA 5, HBD 1, PSA 75.06, QED 0.25
Compound (SMILES): Cc1nnc(SCCCN2CCC(Cc3ccccc3)CC2)s1
InChIKey: AKHPGLXRXQHYOE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.55, ALogP 4.28, HBA 5, HBD 0, PSA 29.02, QED 0.55
Compound (SMILES): O=C(OCCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: ORVUCMUEXPKXML-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.18
Compound (SMILES): CCC1(c2ccc(N)cc2)CC(=O)NC1=O
InChIKey: QPJZAHJMZUCFMF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against Androstenedione at 0.25 uM (Km=55 nM)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 218.26, ALogP 0.96, HBA 3, HBD 2, PSA 72.19, QED 0.57
Compound (SMILES): CN1C(=O)CC(C)(c2ccc(N)cc2)C1=O
InChIKey: CHYHXQPYXJMIAD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against Androstenedione at 0.25 uM (Km=55 nM)
Measurement: IC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 218.26, ALogP 0.92, HBA 3, HBD 1, PSA 63.4, QED 0.56
Compound (SMILES): Nc1n[nH]c(SCCN2CCC(Cc3ccccc3)CC2)n1
InChIKey: QBYJJUVRVSZXBY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.46, ALogP 2.43, HBA 5, HBD 2, PSA 70.83, QED 0.8
Compound (SMILES): c1ccc(CC2CCN(CCCSc3nc4ccc[nH]c-4n3)CC2)cc1
InChIKey: RXTDKEORLMBDME-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.53, ALogP 4.35, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): C#CCNC1CCc2ccc(OC(=O)N(C)C)cc2C1
InChIKey: HDMFPUCTKDEZMR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 1.8-2.4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.35, ALogP 1.83, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Nc1nnc(SCCN2CCC(Cc3ccccc3)CC2)s1
InChIKey: JPGHGALWWFYFIQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.51, ALogP 3.17, HBA 6, HBD 1, PSA 55.04, QED 0.82
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCC1CC1
InChIKey: GSESOVPOIJJEIO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 276.38, ALogP 2.21, HBA 3, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCc1cccc2ccccc12
InChIKey: GNRSVTHQXVXCIC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 362.47, ALogP 4.15, HBA 3, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)cc1
InChIKey: GSPLBMSOTFGRNO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 514.53, ALogP 4.67, HBA 6, HBD 2, PSA 107.08, QED 0.39
Compound (SMILES): NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: QTOOBBSLGMTGLR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 515.52, ALogP 3.92, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): O=C(O)CC(Cc1ccccc1)C(=O)O
InChIKey: GTOFKXZQQDSVFH-UHFFFAOYSA-N
Target: Carboxypeptidase M (SINGLE PROTEIN), Homo sapiens
UniProt: P14384
Assay: In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.21, ALogP 1.4, HBA 2, HBD 2, PSA 74.6, QED 0.77
Compound (SMILES): Cc1n[nH]c(SCCN2CCC(Cc3ccccc3)CC2)n1
InChIKey: BGXTYTCBNXGQNV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.47, ALogP 3.16, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): c1ccc(CC2CCN(CCSc3nc[nH]n3)CC2)cc1
InChIKey: MSJYIZYVCUYMCU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.45, ALogP 2.85, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3cc2-c2ccccc2)cc1
InChIKey: GKBWGMHGJMOLAZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (enzyme)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 341.42, ALogP 4.01, HBA 5, HBD 1, PSA 67.93, QED 0.61
Compound (SMILES): Nc1nnc(SCCCN2CCC(Cc3ccccc3)CC2)s1
InChIKey: CNDAXLGGGKGYAE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.54, ALogP 3.56, HBA 6, HBD 1, PSA 55.04, QED 0.61
Compound (SMILES): COc1cccc2c(O)nc(-c3ccc(N)cc3)nc12
InChIKey: OEJHWPFKCMOXFG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.29, ALogP 2.59, HBA 5, HBD 2, PSA 81.26, QED 0.7
Compound (SMILES): Cc1n[nH]c(SCCCN2CCC(Cc3ccccc3)CC2)n1
InChIKey: KZYIZCRZAALFIE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.5, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): c1ccc(CC2CCN(CCCSc3nc[nH]n3)CC2)cc1
InChIKey: VVFBLNODTINYDD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.47, ALogP 3.24, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): c1ccc(CC2CCN(CCCSc3ncc[nH]3)CC2)cc1
InChIKey: WXLOSQFHJKGZSL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.49, ALogP 3.85, HBA 3, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1cc(O)c(O)c(O)c1
InChIKey: JHAUIQDZLXLNSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using wild type HIV-1-RT enzyme
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 334.28, ALogP 1.38, HBA 8, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): O=C(OC1COc2cccc(O)c2C1)c1cc(O)c(O)c(O)c1
InChIKey: ORWNNVZTMROQEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using wild type HIV-1-RT enzyme
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): CCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NSRJRZGIVAVYNI-UDKJZQBVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards human Tachykinin receptor 1 was determined by using [3H]SP as a radioligand
Measurement: Ki = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 660.71, ALogP 8.44, HBA 4, HBD 0, PSA 70.4, QED 0.16
Compound (SMILES): O=c1oc2ccccc2cc1O
InChIKey: MJKVTPMWOKAVMS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO Y224A mutant expressed in Escherichia coli BL21(DE3) using D-alanine as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RXAACDRLBPKKHH-YGXYGYJOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 766.9, ALogP 0.87, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): O=C(OC1COc2ccccc2C1)c1cc(O)c(O)c(O)c1
InChIKey: DHZFJGMXZNYFJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using wild type HIV-1-RT enzyme
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 302.28, ALogP 1.96, HBA 6, HBD 3, PSA 96.22, QED 0.58
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c(CN)c1
InChIKey: ZRSHJWAZRVCTQW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 562.55, ALogP 4.82, HBA 7, HBD 2, PSA 116.31, QED 0.31
Compound (SMILES): CC(=O)c1cc2ccccc2oc1=O
InChIKey: CSPIFKKOBWYOEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 14450 nM (pChEMBL 4.840000152587891)
Descriptors: MW 188.18, ALogP 2, HBA 3, HBD 0, PSA 47.28, QED 0.51
Compound (SMILES): O=C(OCCc1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QXRABVWZNGKJQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using wild type HIV-1-RT enzyme
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 306.27, ALogP 1.61, HBA 7, HBD 5, PSA 127.45, QED 0.43
Compound (SMILES): CC1=C(/C=C/C#Cc2cccc(C(=O)O)c2)C(C)(C)CCC1
InChIKey: LIFPWEGANPHLQB-LFYBBSHMSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of retinoic acid receptor RAR gamma; not active
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC1=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(C)(C)CCC1
InChIKey: BNVDMMYUHOFRII-WEVVVXLNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards retinoic acid receptor alpha was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)CCC)c1
InChIKey: RCRBGLVNYDDALK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 12.1-17.6
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 288.39, ALogP 2.68, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)CC)c1
InChIKey: RLJGNKUWFSRASJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 1.8-2.5
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 274.36, ALogP 2.29, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)C)c1
InChIKey: JVHQRHHNABNBOK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 6.3-7.7
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 260.34, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): C#CCN(C)CCc1cccc(OC(=O)N(C)CC)c1
InChIKey: NDPLWTXZPOCAPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.4-1.3
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 274.36, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): O=C(OCCCc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: DWKWEQIKOVHMQW-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 452.42, ALogP 3.23, HBA 8, HBD 5, PSA 161.59, QED 0.2
Compound (SMILES): O=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccccc1
InChIKey: WKLWTTAEKXMDBA-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Evaluated against recombinant human Protein kinase C delta
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 571.54, ALogP 3.64, HBA 9, HBD 6, PSA 190.69, QED 0.12
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OCCCc2ccc(O)cc2)cc1O
InChIKey: PEHFMYWGWHPKOC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 2
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 466.44, ALogP 3.32, HBA 9, HBD 4, PSA 150.59, QED 0.22
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1ccc(O)c(O)c1
InChIKey: KYCOPOHRIRSVPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using wild type HIV-1-RT enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): COc1cc(OC)c2c(c1)OCC(OC(=O)c1cc(O)c(O)c(O)c1)C2
InChIKey: QEWXEVYMYZMESU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using wild type HIV-1-RT enzyme
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.33, ALogP 1.98, HBA 8, HBD 3, PSA 114.68, QED 0.56
Compound (SMILES): COC(=O)/C=C/c1ccc(O)cc1
InChIKey: NITWSHWHQAQBAW-QPJJXVBHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 178.19, ALogP 1.58, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): O=C1/C(=C/c2ccccc2)CC/C1=C\c1ccccc1
InChIKey: CVTOCKKPVXJIJK-HBKJEHTGSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.34, ALogP 4.52, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): Nc1n[nH]c(SCCCN2CCC(Cc3ccccc3)CC2)n1
InChIKey: UYSXHRGCOVIZLX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.49, ALogP 2.82, HBA 5, HBD 2, PSA 70.83, QED 0.6
Compound (SMILES): c1ccc(CC2CCN(CCSc3ncc[nH]3)CC2)cc1
InChIKey: XSQXTIBXURCUAD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.46, ALogP 3.46, HBA 3, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): CNCC#Cc1cccnc1
InChIKey: NTEDXDYFBMNKGE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 146.19, ALogP 0.65, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCCCC2)=C(C)N1
InChIKey: QWRDGJNWAMEFDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 441.53, ALogP 2.31, HBA 6, HBD 3, PSA 130.6, QED 0.32
Compound (SMILES): CCOC(=O)C1CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)NC)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KDLIJZLPUSNICY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 527.62, ALogP 2.36, HBA 8, HBD 3, PSA 142.91, QED 0.18
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: LGQDRXMJPKYZFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 531.66, ALogP 3.96, HBA 6, HBD 3, PSA 116.61, QED 0.26
Compound (SMILES): O=C(OCCc1ccc(O)cc1)c1cc(O)c(O)c(O)c1
InChIKey: WSPSAXWXELZFQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for its ability to inhibit HIV-1 reverse transcriptase strand transfer using wild type HIV-1-RT enzyme
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.27, ALogP 1.91, HBA 6, HBD 4, PSA 107.22, QED 0.51
Compound (SMILES): CN(CC1CC1)C(c1cccc(O)c1)C(C)(C)C(=O)NCCc1ccccc1
InChIKey: TXHVBWLEQSUJHP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 380.53, ALogP 4.16, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): O=C(OCCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIKey: UHPALUGVFOSLRU-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 29630 nM (pChEMBL 4.53000020980835)
Descriptors: MW 274.27, ALogP 2.2, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): Cc1nnc(SCCN2CCC(Cc3ccccc3)CC2)s1
InChIKey: BOPKRTFJHOPUEA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.53, ALogP 3.89, HBA 5, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: CAAOWRJNPRFDJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 589.69, ALogP 3.29, HBA 8, HBD 3, PSA 142.91, QED 0.17
Compound (SMILES): CCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: COYXUFNFFWVLGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 603.72, ALogP 3.68, HBA 8, HBD 3, PSA 142.91, QED 0.15
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)cc1
InChIKey: VLCRCSZZKBAYJK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 533.5, ALogP 5.36, HBA 6, HBD 1, PSA 90.29, QED 0.34
Compound (SMILES): CCCCN(C)C(c1cccc(O)c1)C(C)(C)C(=O)NCCc1ccccc1
InChIKey: NMLBEHOEQVRGEY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.55, ALogP 4.55, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): COC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: CFLIUILCSZVHJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in HIV-1 mutant resistant to TIBO(L100I) strain
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 314.75, ALogP 1.75, HBA 6, HBD 1, PSA 91.39, QED 0.69
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC(C)=O
InChIKey: KDRUOLUGIPIVOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in HIV-1 mutant resistant to TIBO(L100I) strain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.81, ALogP 2.51, HBA 6, HBD 1, PSA 94.47, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccccc1O
InChIKey: KSHCTKZLHCSARH-MDZDMXLPSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CNCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIKey: UYYJSSZRKZXYHL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 546.55, ALogP 5.07, HBA 6, HBD 2, PSA 93.09, QED 0.32
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)NC)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GKHZZRFAPCFEBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 603.72, ALogP 3.68, HBA 8, HBD 3, PSA 142.91, QED 0.15
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)cc1
InChIKey: BOIBFXPIYNHDKE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 517.49, ALogP 3.86, HBA 7, HBD 2, PSA 129.2, QED 0.4
Compound (SMILES): CC(C)n1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: FOEIIYROBVUQFU-UHFFFAOYSA-N
Target: Carboxypeptidase M (SINGLE PROTEIN), Homo sapiens
UniProt: P14384
Assay: In vitro inhibition of purified Carboxypeptidase M (CPM) by clot lysis assay in human plasma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.32, ALogP 1.85, HBA 5, HBD 2, PSA 94.03, QED 0.87
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c(CN)c1
InChIKey: DLEIXRRRDBCOKW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 563.53, ALogP 4.06, HBA 7, HBD 3, PSA 142.33, QED 0.29
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIKey: SHYBFEOFEFSCKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.18-0.30
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.46, ALogP 3.6, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: YSNYWXWAQFVCJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 576.65, ALogP 3.63, HBA 8, HBD 3, PSA 151.11, QED 0.17
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)/C(=C(/O)OCCC#N)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CIMSZTVVTWKOJY-UUDCSCGESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was determined for the alpha-1D adrenergic receptor
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 629.71, ALogP 4.84, HBA 10, HBD 2, PSA 167.39, QED 0.11
Compound (SMILES): CC(C)NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIKey: QAKHPNPZAZECGG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 574.6, ALogP 5.85, HBA 6, HBD 2, PSA 93.09, QED 0.26