lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccccc2)c2ccccc21.Cl
InChIKey: XTSOELQVDLSJFM-SQQLFYIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21.Cl
InChIKey: LAVLWERRVGEVQL-RVXRQPKJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21.Cl
InChIKey: QTILPEMKUQBCMU-RVXRQPKJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): COC(=O)[C@@H](CCC/N=C(/N)N[N+](=O)[O-])NC(=O)[C@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CTKCGXYXJOKDSX-SNFSYSBXSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of endothelial isoform of nitric oxide synthase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.41, ALogP -0.7, HBA 7, HBD 5, PSA 172.47, QED 0.09
Compound (SMILES): Br.CS(=O)(=O)N(c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)c1ccccn1
InChIKey: QCLXQWGCTBOAON-DUZWKJOOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 28180 nM (pChEMBL 4.550000190734863)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): CCCCN1CCC2(CCCc3ccccc32)CC1.Cl
InChIKey: OQOCLRATDKWFTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 257.42, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)=CCN1CCC2(CCc3ccccc32)CC1.Cl
InChIKey: XGIPMYYSSGXOIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 255.41, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cl.c1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1
InChIKey: QIIUPZZTCSTTJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro for the binding affinity against dopamine receptor D2 by using [3H](-)-sulpiride as radioligand in rat striatum.
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): O=S(=O)(O)c1cc(I)c(O)c2ncccc12
InChIKey: ZBJWWKFMHOAPNS-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Sprague-Dawley rat liver COMT after 10 mins using 0.05 uCi [14CH3]-SAM as substrate
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.12, ALogP 1.79, HBA 4, HBD 2, PSA 87.49, QED 0.6
Compound (SMILES): O=C(NCCCCC1CCCCC1)OCCCc1c[nH]cn1
InChIKey: LJHWQMAXBBKMSE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 307.44, ALogP 3.82, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): C=CCCNC(=O)OCCCc1c[nH]cn1
InChIKey: UGXJCFJERJLZKI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 223.28, ALogP 1.64, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): C=CCCCNC(=O)OCCCc1c[nH]cn1
InChIKey: ULVWQSSQQHJQPK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 237.3, ALogP 2.03, HBA 3, HBD 2, PSA 67.01, QED 0.54
Compound (SMILES): c1cncc(CC2CC3CCN2CC3)c1
InChIKey: XOXNEDDHVCBSGK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 202.3, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CC/C=C/CCNC(=O)OCCCc1c[nH]cn1
InChIKey: MGYBKSBRYYKADS-ONEGZZNKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 251.33, ALogP 2.42, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)co2)cc1
InChIKey: NVUDSIMEAKSLGA-SANMLTNESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SK2 (unknown origin)
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 470.62, ALogP 6.06, HBA 4, HBD 2, PSA 96.21, QED 0.32
Compound (SMILES): CCC/C=C/CNC(=O)OCCCc1c[nH]cn1
InChIKey: WJEAZFGKRWLAIJ-SNAWJCMRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 251.33, ALogP 2.42, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): O=C(NCCC1CCCCC1)OCCCc1c[nH]cn1
InChIKey: CUMDGRCUGGUZMS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 279.38, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): O=C(NCCCC1CCCCC1)OCCCc1c[nH]cn1
InChIKey: QFOKEUVZRMQKAH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 293.41, ALogP 3.43, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): O=C(NCCC1CC1)OCCCc1c[nH]cn1
InChIKey: ZMYWSFVTVVHGEG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 237.3, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: HFNKQEVNSGCOJV-OAHLLOKOSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): O=C1Nc2ccc(C(=O)c3ccco3)cc2C1=Cc1cc(Cl)c(O)c(Cl)c1
InChIKey: XKTUKRBLWOHYIL-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 400.22, ALogP 5.02, HBA 4, HBD 2, PSA 79.54, QED 0.48
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)N(CC(C)C)C(=O)CCC3(C)C)ncc1Cl
InChIKey: VZXLODFBDTXBJK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met in human GTL16 cells by cell-based assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 539.06, ALogP 6.18, HBA 6, HBD 3, PSA 99.25, QED 0.33
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC(C(=O)O)[C@H]1[C@H](O)[C@]2(O)CO[C@@H]([C@@H]2O)N1O
InChIKey: JOBDOAKLPNMGKV-DSPXQUDOSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity of compound against tyrosyl tRNA synthetase from mammalian cells was determined
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 413.38, ALogP -3.29, HBA 10, HBD 8, PSA 206.04, QED 0.23
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@H](N3CCC(C#N)(c4ccccc4)CC3)C2)C(=O)N1
InChIKey: UMVYPFAJDLQOIO-IWHLBADBSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor stably expressed in LM cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 607.66, ALogP 4.29, HBA 7, HBD 2, PSA 124, QED 0.45
Compound (SMILES): CCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCC.[Br-].[Br-]
InChIKey: GAKRKPGKSGAODO-UHFFFAOYSA-L
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.74, ALogP 5.68, HBA 2, HBD 0, PSA 0, QED 0.18
Compound (SMILES): COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]
InChIKey: DTZZRZAWULRBHN-ZOWNYOTGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 586.51
Compound (SMILES): CN1CCC2(CC1)C1CN(C)CC=C1C(C#N)=C(N)C2(C#N)C#N.O.O
InChIKey: KKCXMWCMCPRNGU-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.42, ALogP 0.97, HBA 6, HBD 1, PSA 103.87, QED 0.71
Compound (SMILES): CC(=O)[O-].COc1ccc(C[n+]2c(-c3ccc(OC)cc3)n(CCCn3c(-c4ccc(F)cc4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1
InChIKey: XYAXZHFURZCYNQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 709.72, ALogP 8.62, HBA 6, HBD 1, PSA 82.39, QED 0.11
Compound (SMILES): CC[N+](CC)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](CC)(CC)CC)ccc1-2.[I-].[I-]
InChIKey: NAABQXTXHWUWMD-UHFFFAOYSA-L
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 524.79, ALogP 6.97, HBA 3, HBD 0, PSA 35.53, QED 0.13
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O
InChIKey: ISCIXAIEDTZJCQ-UHFFFAOYSA-M
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.47, ALogP 4.39, HBA 1, HBD 0, PSA 6.25, QED 0.76
Compound (SMILES): CC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@H]1CCC(C(=O)OC3C[C@H]4CC[C@@H](C3)[N+]4(C)CC)(c3ccccc3)c3ccccc31)C2.[Cl-].[Cl-]
InChIKey: HPWIBMJBDHQVMC-XHFBLLCCSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 600.84, ALogP 6.26, HBA 4, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): [I-].[I-].c1cc[n+](CCC[n+]2ccccc2)cc1
InChIKey: VGRINWVKDAYADW-UHFFFAOYSA-L
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 200.28, ALogP 1.35, HBA 0, HBD 0, PSA 7.76, QED 0.66
Compound (SMILES): CC(=O)[O-].CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1
InChIKey: AYAVXPINCQECJI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.5, ALogP 4.72, HBA 1, HBD 1, PSA 22.91, QED 0.52
Compound (SMILES): C(C#CCCCCCCCCC[n+]1ccccc1)#CCCCCCCCCC[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: WNWWBXZVLOZGOJ-UHFFFAOYSA-L
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.73, ALogP 7.21, HBA 0, HBD 0, PSA 7.76, QED 0.13
Compound (SMILES): CC[N+](C)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](C)(CC)CC)ccc1-2.[I-].[I-]
InChIKey: PVYJGQMNZLHRFK-UHFFFAOYSA-L
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.74, ALogP 6.19, HBA 3, HBD 0, PSA 35.53, QED 0.18
Compound (SMILES): C[N+]1([C@H](CO)Cc2c[nH]c3ccccc23)Cc2ccccc2C1.O=S(=O)([O-])c1ccccc1
InChIKey: SITXDZZLKYHOOV-FERBBOLQSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.42, ALogP 3.23, HBA 1, HBD 2, PSA 36.02, QED 0.71
Compound (SMILES): CC[n+]1ccc(C[n+]2ccccc2)c2ccccc21.[I-].[I-]
InChIKey: WTRMYWFCFNHJNB-UHFFFAOYSA-L
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.34, ALogP 2.48, HBA 0, HBD 0, PSA 7.76, QED 0.63
Compound (SMILES): CCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCC)cc2)cc1.[I-].[I-]
InChIKey: HXEUFPDBSZGCJU-UHFFFAOYSA-L
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 < 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 354.58, ALogP 5.87, HBA 0, HBD 0, PSA 7.76, QED 0.31
Compound (SMILES): C[N+](C)(C)CCNC(=O)c1cc[n+](Cc2ccccc2)c(C=NO)c1.[I-].[I-]
InChIKey: AQXXQFDEDPQWRZ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 7558 nM (pChEMBL 5.119999885559082)
Descriptors: MW 342.44, ALogP 1.27, HBA 3, HBD 2, PSA 65.57, QED 0.26
Compound (SMILES): C[n+]1c(-c2ccccc2)cc(CCCCc2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KMUFGPXZDICCOH-UHFFFAOYSA-L
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 546.76, ALogP 8.57, HBA 0, HBD 0, PSA 7.76, QED 0.13
Compound (SMILES): C#CC[N+]1(CC#Cc2ccc(C#CC[N+]3(CC#C)CCOCC3)cc2)CCOCC1.[Br-].[Br-]
InChIKey: QVBUHESJSWRZJL-UHFFFAOYSA-L
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.54, ALogP 1.35, HBA 2, HBD 0, PSA 18.46, QED 0.56
Compound (SMILES): Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-]
InChIKey: HNONEKILPDHFOL-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.38, ALogP 3.69, HBA 3, HBD 1, PSA 42.15, QED 0.42
Compound (SMILES): Cc1c(Nc2scc(-c3ccccc3)[n+]2-c2ccccc2)c(=O)n(-c2ccccc2)n1C.[Br-]
InChIKey: IIMYJBPXXPSQAY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.56, ALogP 5.23, HBA 5, HBD 1, PSA 42.84, QED 0.38
Compound (SMILES): CC(=O)[O-].CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1
InChIKey: WHMNPIDOCVCZKA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.5, ALogP 4.43, HBA 2, HBD 2, PSA 43.14, QED 0.52
Compound (SMILES): CC(=O)[O-].COc1ccc(C[n+]2c(-c3ccc(OC)cc3)n(CCCn3c(-c4ccc(O)c(OC)c4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1
InChIKey: ZAVGJXVUOMOWAE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 737.76, ALogP 8.2, HBA 8, HBD 2, PSA 111.85, QED 0.12
Compound (SMILES): CC(C)(C#CCCCCC#CC(C)(C)[N+](C)(C)C)[N+](C)(C)C.[I-].[I-]
InChIKey: KVJHNGALKDBNEA-UHFFFAOYSA-L
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 7975 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.54, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CC(C)O.Cc1ccc(-c2csc(Nc3ccccc3)[n+]2CCc2ccccc2)cc1.[Br-]
InChIKey: UMSGEYUVICRPDM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.53, ALogP 6, HBA 2, HBD 1, PSA 15.91, QED 0.41
Compound (SMILES): N#CC[N+]1(Cc2ccccn2)CCCC1.O=S(=O)([O-])c1ccccc1
InChIKey: OJPUAKBCOCCESD-UHFFFAOYSA-M
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 202.28, ALogP 1.72, HBA 2, HBD 0, PSA 36.68, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(N)s[n+]2-c2ccccc2)cc1.[Cl-]
InChIKey: DXJBEEIZARNJPK-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 284.36, ALogP 2.68, HBA 4, HBD 1, PSA 52.02, QED 0.75
Compound (SMILES): Cc1ccc2c(C)c3ccc4ccccc4c3c[n+]2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HATVKTFKFQUYGO-UHFFFAOYSA-M
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.34, ALogP 4.35, HBA 0, HBD 0, PSA 4.1, QED 0.25
Compound (SMILES): [Br-].c1ccc(CNc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIKey: HYPVVDDMDISSNN-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.46, ALogP 4.7, HBA 3, HBD 1, PSA 28.8, QED 0.53
Compound (SMILES): [Br-].c1ccc(Nc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIKey: VNOTVCHVYQVXGB-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 330.44, ALogP 4.83, HBA 3, HBD 1, PSA 28.8, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.O=S(=O)([O-])O
InChIKey: NNBFNNNWANBMTI-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  10401 nM (pChEMBL 4.982999801635742)
Descriptors: MW 385.58, ALogP 5.95, HBA 1, HBD 0, PSA 6.25, QED 0.53
Compound (SMILES): CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
InChIKey: VMXUWOKSQNHOCA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 314.41, ALogP 1.46, HBA 7, HBD 2, PSA 83.58, QED 0.38
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc2ccccc12)C(=O)O
InChIKey: IDLZMLNYGAEJTA-STQMWFEESA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 289.29, ALogP 1.22, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccc2ccccc2c1)C(=O)O
InChIKey: LTFXYWCJECGAOX-STQMWFEESA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 289.29, ALogP 1.22, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): CO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIKey: FDQLAEMVGNHRBH-HRFVKAFMSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 163.13, ALogP -1.5, HBA 4, HBD 3, PSA 109.85, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccccc1)N2C.Cl
InChIKey: LTKIILYBJZQLLW-QNIIYNMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Bos taurus
UniProt: P27922
Assay: Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine striatal tissue
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: XKPQNKQIAFRTGO-OYSBIVGRSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium-labeled galanin from human GalR2 expressed in CHO-K1 cells
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 2196.72
Compound (SMILES): C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: DLWUYAIVWSGEIY-JEOCPTAUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 7946 nM (pChEMBL 5.099999904632568)
Descriptors: MW 760.9, ALogP -0.47, HBA 10, HBD 6, PSA 198.87, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCc3ccc(O)cc3)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZGOVYTPSWMLYOF-QEADGSHQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for the binding affinity to Endothelin A receptor in the rat atrium
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 2657.12
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)C(C)C)Cc2ccc(cc2)OCCCNC1=O
InChIKey: PRDAIONOCJACSU-HLMQIWOKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 750.94, ALogP 3.71, HBA 8, HBD 6, PSA 170.78, QED 0.12
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@@H]2Cc3ccc(cc3)OCCCCC(=O)N[C@@H](C(C)C)C(=O)N2)Cc2ccc(cc2)OCCCNC1=O
InChIKey: IQTJOKWDQPOLTH-AKXCMPQTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 693.89, ALogP 2.41, HBA 8, HBD 6, PSA 167.12, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: MCKZLTPEGNGXFT-GPYRIXEGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: The apparent Ki value against NS3-4Apep protease
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 660.75, ALogP -2.09, HBA 10, HBD 9, PSA 274.63, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BRSXVPVATKZROV-JMKHCJGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 606.62, ALogP -6.2, HBA 10, HBD 10, PSA 327.79, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: IJQHTEYCWOTDQL-REZKGXPESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 602.67, ALogP -3.55, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1Nc2cccc(c2)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: NACYWTUZCONRAO-WPPIOUELSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 652.73, ALogP -2.68, HBA 10, HBD 10, PSA 287.66, QED 0.08
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WTSKVLROSCOUMY-CKCAZNLUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 590.62, ALogP -5.22, HBA 10, HBD 10, PSA 304.73, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WTSKVLROSCOUMY-VZTWBHMWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 590.62, ALogP -5.22, HBA 10, HBD 10, PSA 304.73, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: IJQHTEYCWOTDQL-NTIKPUAMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 602.67, ALogP -3.55, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C[C@H](O)[C@H]1Nc2cccc(c2)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: NACYWTUZCONRAO-UUIKUFGASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 652.73, ALogP -2.68, HBA 10, HBD 10, PSA 287.66, QED 0.08
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: SXTVBRRFCBSWSJ-VQVTYTSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Compound was tested in vitro for inhibition of Dipeptidylpeptidase II
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 216.05
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: MQHXRECXBSFFAH-CIUDSAMLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 228.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(C)C)C(=O)NCc1ccccn1
InChIKey: KYCUIZHPGSKLBL-QCCKNLFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition constants using recombinant human renin assay
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 952.24, ALogP 5.04, HBA 10, HBD 7, PSA 227.61, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: SASWSEQJAITMKS-JJNNLWIXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 930.2, ALogP 4.7, HBA 10, HBD 6, PSA 228.05, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: UMKHUVRCCMAOBN-GLORDPHASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding activity against Endothelin B receptor 0f Porcine cerebellum membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.73, ALogP 1.12, HBA 6, HBD 7, PSA 198.59, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: RUGISWDTRCEARY-MJGRMWDMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Concentration required for 50% inhibition of electrically induced contraction of the mouse vas deferens mediated through delta opioid receptor
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 551.69, ALogP 1.39, HBA 7, HBD 5, PSA 167.85, QED 0.26
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cnc2ccccc2n1)[C@H](C)O)C(C)(C)C
InChIKey: SOFAAHKTTVKGDZ-GEBCXBKHSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against recombinant HIV-2 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 662.83, ALogP 2.67, HBA 8, HBD 6, PSA 182.64, QED 0.14
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H](C)O)C(C)(C)C
InChIKey: LUQGXGNLGWQNMB-OKUPDEMASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against recombinant HIV-2 protease expressed in Escherichia coli was tested by HPLC based assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 661.84, ALogP 3.28, HBA 7, HBD 6, PSA 169.75, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)N1C(=O)N[C@H](CCCN=C(N)N)C1=O
InChIKey: LILZPTSNASXJOE-DUXKGJEZSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for its ability to compete with [125I]C5a for binding to C5a anaphylatoxin chemotactic receptor of human neutrophil membrane preparations
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.63, ALogP 1.88, HBA 4, HBD 3, PSA 134.12, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: ONLJDSKRUDRVRR-GMNCJILMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 633.83, ALogP 4.47, HBA 6, HBD 6, PSA 156.44, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1)C(=O)NCc1ccccn1
InChIKey: QEPGMRBNOSZRGY-HSBUMBIMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 49.55 nM (pChEMBL 7.300000190734863)
Descriptors: MW 600.85, ALogP 4.26, HBA 6, HBD 5, PSA 140.65, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)[C@@H](C)CC
InChIKey: IMUGSKXBYQZCBP-PXULEDTRSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of binding to Endothelin B receptor of rat cerebellar membranes.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 964.17, ALogP 4.61, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC(=O)NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: YKDZHFRDLVXPAX-DNXUAPEZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat liver
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 754.89, ALogP 1.32, HBA 8, HBD 3, PSA 180.9, QED 0.4
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC(=O)NN2C(=O)[C@H]2CCCNN2C1=O
InChIKey: JWFSSTFDQFNSFM-DNXUAPEZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat liver
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 756.91, ALogP 0.84, HBA 8, HBD 4, PSA 180.57, QED 0.33
Compound (SMILES): CC[C@@H](C)[C@@H]1/N=C(\S)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: UCCNQKXIVKJKBO-FMLBVUFZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat liver
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 754.96, ALogP 3.48, HBA 8, HBD 2, PSA 147.42, QED 0.43
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: IFHSSGUGRIXWQU-FMLBVUFZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat liver
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 738.89, ALogP 2.27, HBA 8, HBD 2, PSA 164.16, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2C=CC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: ADDAICAYUGEWHC-FMLBVUFZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat liver
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 736.87, ALogP 2.05, HBA 8, HBD 2, PSA 164.16, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCNN2C(=O)[C@H]2CCCNN2C1=O
InChIKey: JAFOMQLQGQAEGY-FMLBVUFZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat liver
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 742.92, ALogP 1.31, HBA 8, HBD 4, PSA 163.5, QED 0.34
Compound (SMILES): CC[C@@H](C)[C@H]1C(=O)N2NCCC[C@@H]2C(=O)N2NCCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1O
InChIKey: IEENMDADGAZPAM-FMLBVUFZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat liver
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 758.92, ALogP 1.41, HBA 9, HBD 4, PSA 174.94, QED 0.32
Compound (SMILES): CC[C@@H](C)[C@@H]1NC[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: AZZIEIBZYVOPLB-MNTMQBIHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat liver
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 724.91, ALogP 2.75, HBA 8, HBD 2, PSA 147.09, QED 0.47
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2C[C@@H](CN(C)C)C=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: XZXMFHPEUMXKID-MZNYQVFTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat liver
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 795.99, ALogP 2.06, HBA 9, HBD 2, PSA 167.4, QED 0.41
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN(C)N2C(=O)[C@H]2CCCN(C)N2C1=O
InChIKey: NVKOMCQYLXJQOG-JYZQVRGTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity against Vasopressin receptor in rat liver
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 770.98, ALogP 1.99, HBA 8, HBD 2, PSA 145.92, QED 0.45
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: HYAFCDGYRQSGGV-DMKHAHDWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa)
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 655.85, ALogP 2.13, HBA 8, HBD 5, PSA 198.73, QED 0.06
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC(C)(C)[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: VSSCUIYBWPVPBX-MMKSBDTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 989.23, ALogP -1.9, HBA 15, HBD 13, PSA 359.52, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: GBVPUVKWBFAQHN-CKJHWSPZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1054.27
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: SWFNNXRBXDNPEJ-HAARDXOJSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V6
Assay: Inhibitory activity against histone deacetylase (HDAC4) prepared from mouse melanoma B16/BL6 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 587.72, ALogP 1.54, HBA 7, HBD 4, PSA 157.38, QED 0.13