lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: HNDAPGXWFDLKOJ-LRSLUSHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity towards electrically induced contractions in guinea pig ileum expressing mu opioid receptor
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: BJOZETKUSDMMAN-QRVBRYPASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of fibroblast matrilysin (MMP-7)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 419.52, ALogP 1.81, HBA 5, HBD 4, PSA 116.76, QED 0.44
Compound (SMILES): CCCc1ccc(CC[C@H]2C(=O)N[C@H](C(=O)NC)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1
InChIKey: RGQWTGAVFAYQEF-NXCFDTQHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of fibroblast matrilysin (MMP-7)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 509.65, ALogP 3.35, HBA 5, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): CCn1cnc2c(N)ncnc21
InChIKey: MUIPLRMGAXZWSQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 163.18, ALogP 0.43, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCN(C)C)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: HEPINVNDBLHRTM-BDTNDASRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of fibroblast matrilysin (MMP-7)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 476.62, ALogP 1.74, HBA 6, HBD 4, PSA 120, QED 0.35
Compound (SMILES): CSCCNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: QPPXLNJKZJGLRN-HBMCJLEFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of fibroblast matrilysin (MMP-7)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 479.64, ALogP 2.54, HBA 6, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccn2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: XEONYLBJVDXPRB-BDTNDASRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of fibroblast matrilysin (MMP-7)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 482.58, ALogP 3.09, HBA 6, HBD 4, PSA 129.65, QED 0.38
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)O)[C@@H](CC(C)C)C(=O)N1
InChIKey: UTTKOYMMTNAAJL-KSZLIROESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of fibroblast matrilysin (MMP-7)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.48, ALogP 2, HBA 4, HBD 3, PSA 104.73, QED 0.73
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC[C@H](C(=O)O)[C@@H](CC(C)C)C(=O)N1
InChIKey: RTSLKKUJJKXEJT-ZCNNSNEGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of fibroblast matrilysin (MMP-7)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.53, ALogP 2.78, HBA 4, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): CC(=O)Nc1cc2ccccc2oc1=O
InChIKey: XJYLCCJIDYSFMB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 203.2, ALogP 1.75, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): COc1cccc2c1-c1ccc(NS(C)(=O)=O)c(Br)c1C(c1ccccc1)O2
InChIKey: AWPVKERKWQLOEG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.35, ALogP 4.98, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): Oc1ccc2[nH]cc(C3=CCNCC3)c2n1
InChIKey: PJYVGMRFPFNZCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was evaluated for its inhibitory activity against 5-hydroxytryptamine 1C receptor of pig choroid plexus using [3H]mesulergine as the radioligand
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 215.26, ALogP 1.65, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): NC(=O)[C@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: HNDAPGXWFDLKOJ-CBPXPLCBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity towards electrically induced contractions in guinea pig ileum expressing Opioid receptor mu 1
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](C2CCCCC2)C(=O)N1
InChIKey: NWGQJLUMVGAMDN-IIZPIQPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity towards electrically induced contractions in guinea pig ileum expressing Opioid receptor mu 1
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 530.63, ALogP -0.92, HBA 7, HBD 7, PSA 205.74, QED 0.25
Compound (SMILES): NC(N)=O
InChIKey: XSQUKJJJFZCRTK-UHFFFAOYSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 60.06, ALogP -0.98, HBA 1, HBD 2, PSA 69.11, QED 0.37
Compound (SMILES): Cc1cccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c1C
InChIKey: LTLAECLFZXWEMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity for Protein-tyrosine phosphatase 1B
Measurement: Ki = 293000 nM (pChEMBL 3.5299999713897705)
Descriptors: MW 313.31, ALogP 2.75, HBA 3, HBD 2, PSA 94.91, QED 0.85
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1C(=O)O)c1cccc2c1CCCC2
InChIKey: HDAYADQWJNBHJU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 339.35, ALogP 3.01, HBA 3, HBD 2, PSA 94.91, QED 0.84
Compound (SMILES): Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: ZUTQCPBDRJBADG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1B receptor
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 432.55, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: OYKWANQKLHEKSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 428.58, ALogP 4.28, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c2)oc2cc(O)cc(O)c12
InChIKey: BORWSEZUWHQTOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by microplate reader analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=c1cc(-c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)oc2cc(O)cc(O)c12
InChIKey: WTDHMFBJQJSTMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase p66/p51 expressed in Escherichia coli
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 538.46, ALogP 5.55, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): Fc1cccc(CCN2CCN(CC(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: ZIULJQIKRKMJNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 450.54, ALogP 3.63, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCCOCc2ccccc2)C(=O)N1
InChIKey: CIQJGNDHWOIZCK-ZNZIZOMTSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of fibroblast matrilysin (MMP-7)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 525.65, ALogP 3.15, HBA 6, HBD 4, PSA 125.99, QED 0.23
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(C)cc2)C(=O)N1
InChIKey: YKYLOHCKSMYHPL-DSITVLBTSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of fibroblast matrilysin (MMP-7)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 495.62, ALogP 3.09, HBA 5, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)OCc1ccccc1
InChIKey: MCRMUCXATQAAMN-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant full length stromelysin (FLS).
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 315.32, ALogP 2.31, HBA 4, HBD 3, PSA 95.86, QED 0.76
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: AHYFYYVVAXRMKB-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant full length stromelysin (FLS).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 338.36, ALogP 3.09, HBA 3, HBD 3, PSA 91.42, QED 0.64
Compound (SMILES): Nc1ncnc2c1c(I)cn2C1OC(CO)C(O)C1O
InChIKey: WHSIXKUPQCKWBY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.15, ALogP -0.77, HBA 8, HBD 4, PSA 126.65, QED 0.49
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: YLQGXGBOYJWXBT-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 228.1
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: HNDAPGXWFDLKOJ-CMOCDZPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity towards electrically induced contractions in guinea pig ileum expressing Opioid receptor mu 1
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCC
InChIKey: VXCUTOVXETTYDM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Compound was evaluated for its concentration required to inhibit the porcine kidney F16BPase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 343.81, ALogP 4.82, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CC(C)=CCC/C(C)=C/CCSCCC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: FUEQTIAWBFDBLT-OOTSEOJJSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from pig liver
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.76, ALogP 9.21, HBA 2, HBD 0, PSA 12.53, QED 0.14
Compound (SMILES): C=C/C(=C\CC/C(C)=C/CC/C=C(\C)CCCC(C)CCC1OC1C)CCC=C(C)C
InChIKey: SQNGRFWURHATRC-GROFMTQQSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from rat liver
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.73, ALogP 9.67, HBA 1, HBD 0, PSA 12.53, QED 0.1
Compound (SMILES): Cc1ccccc1Cn1cc(CN2CCCC2)c2ccc(NC(=O)N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc3ccccc3)cc21
InChIKey: XKIVAVYUZHQHHS-ZAQUEYBZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 780.98, ALogP 5.05, HBA 7, HBD 6, PSA 195.69, QED 0.04
Compound (SMILES): Cc1ccccc1Cn1cc(CN2CCCC2)c2ccc(NC(=O)N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc3ccccc3)cc21
InChIKey: OJLSHBNBEKODNA-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 800.96, ALogP 5.09, HBA 8, HBD 6, PSA 215.04, QED 0.02
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: BMCGYCXNUMDZSH-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
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 262.12
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC
InChIKey: ZTVIFZQDIJSFNH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Compound was evaluated for its concentration required to inhibit the porcine kidney F16BPase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 361.8, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.67
Compound (SMILES): CC(C)=CCCSCCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: SFOVLQYHQCMFTD-HAHXBMLTSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from Candida albicans
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 432.76, ALogP 9.21, HBA 2, HBD 0, PSA 12.53, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccccc1
InChIKey: PFEZJBGSVAHFPT-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 804.93, ALogP 5.13, HBA 8, HBD 7, PSA 212.54, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]cnc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: SIRGTBAIRYUVNA-CRYYDKFDSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using cell-cell assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 583.82, ALogP 9.45, HBA 3, HBD 3, PSA 95.08, QED 0.09
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: UCNKQZQIXSIGBL-BJESRGMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity towards electrically induced contractions in guinea pig ileum expressing Opioid receptor mu 1
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.22
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIKey: HNDAPGXWFDLKOJ-LNRXMEIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity towards electrically induced contractions in mouse vas deferens expressing delta opioid receptor
Measurement: IC50 > 8640 nM (pChEMBL 5.063000202178955)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: KEYXCQSIKSZIRX-NGIIJNKUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of CCK-8 from human Cholecystokinin type B receptor expressing CHO cell membranes 
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 816.92, ALogP 3.38, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: RRONHWAVOYADJL-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant full length stromelysin (FLS).
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 2.61, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: KWJUZAPEYCHMRF-HOUSFYCTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 513.55, ALogP 2.52, HBA 6, HBD 5, PSA 166.96, QED 0.21
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QYARBQPABBNWOS-XMZRARIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)CCc3ccccc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: XHWABAQIMCQZEI-PTTASYIOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.51, ALogP 1.17, HBA 6, HBD 5, PSA 166.96, QED 0.25
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@H](CCc3cccnc3)CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LYOPQANUCRFGGW-XRVQSCEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 423.47, ALogP 1.84, HBA 6, HBD 4, PSA 150.75, QED 0.34
Compound (SMILES): CN(C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1)C(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: VXTAGFOZBHZXTI-ANQAEFHNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 495.54, ALogP 2.03, HBA 7, HBD 3, PSA 158.61, QED 0.34
Compound (SMILES): CCc1ccc(C(=O)N[C@@H](CNC(=O)CC2CC(c3ccc(C(=N)N)cc3)=NO2)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MBTNAPJESKDKRH-PTTASYIOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 465.51, ALogP 1.42, HBA 6, HBD 5, PSA 166.96, QED 0.26
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: UWCKLQFBYGLVPR-LCOAMIHASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.52, ALogP 2.01, HBA 6, HBD 5, PSA 166.96, QED 0.23
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5)C2)cc1.O=C(O)C(F)(F)F
InChIKey: YGFFHVYWKNGPPE-QNIDTCLNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.58, ALogP 1.75, HBA 6, HBD 5, PSA 166.96, QED 0.26
Compound (SMILES): COC1OC(OC)c2c1cc(O)c1c2O[C@@]2(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]2C1
InChIKey: QWMFMXXBQRMPTO-KAPPIMGASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 474.59, ALogP 5.19, HBA 7, HBD 1, PSA 83.45, QED 0.6
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3Cc4c(O)cc5c(c4O[C@@]3(C)CC[C@H]2C1(C)C)COC5=O
InChIKey: BOVRDZLKBBUXQQ-BOWIAGTOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant farnesyltransferase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 428.53, ALogP 4.54, HBA 6, HBD 1, PSA 82.06, QED 0.66
Compound (SMILES): CC(C)(CC(=O)O)NC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: RWTFPNYKAFUIBI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 346.39, ALogP 1.22, HBA 5, HBD 4, PSA 137.86, QED 0.43
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)C(=O)N3CCc4ccccc4C3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: PSVQTIGTXIQRNG-ANQAEFHNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.52, ALogP 1.4, HBA 6, HBD 4, PSA 158.17, QED 0.33
Compound (SMILES): O=C(Nc1cccc(-c2cccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)c2)c1)Nc1nc2ccccc2[nH]1
InChIKey: KRTCKIBKQVLUKR-AREMUKBSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of 125-I echistatin from Vitronectin receptor (alpha v beta3)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 555.62, ALogP 4.85, HBA 5, HBD 5, PSA 153.28, QED 0.18
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](N)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: HCFJFJWRIPVUTP-GQNCZFCYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 333.35, ALogP -0.62, HBA 6, HBD 5, PSA 163.88, QED 0.33
Compound (SMILES): COC(=O)CC(CN(C)C)NC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: XGPBSJSLFYVTNC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 389.46, ALogP 0.46, HBA 7, HBD 3, PSA 130.1, QED 0.32
Compound (SMILES): COC(=O)C[C@H](CN1CCCC1)NC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: MQTDIOWQJAQPPS-RBMDBAKPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 415.49, ALogP 1, HBA 7, HBD 3, PSA 130.1, QED 0.31
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)Cc3ccccc3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: FWQDJNZCRUOYAB-XRVQSCEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 408.46, ALogP 2.06, HBA 5, HBD 4, PSA 137.86, QED 0.37
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@H](CCc3ccncc3)CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: VCKLQNKWHUBRNL-XRVQSCEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.47, ALogP 1.84, HBA 6, HBD 4, PSA 150.75, QED 0.34
Compound (SMILES): C[C@@H](NS(=O)(=O)c1cccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)c1)C(=O)O
InChIKey: DEDJXJGXINGTOV-CQSZACIVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of 125-I echistatin from Vitronectin receptor (alpha V beta 3)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.52, ALogP 3.63, HBA 5, HBD 5, PSA 153.28, QED 0.27
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC(CC(=O)O)CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: INQPNPKWXXRNBB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 376.37, ALogP 0.29, HBA 6, HBD 5, PSA 175.16, QED 0.3
Compound (SMILES): N=C(N)c1ccc(C2=NO[C@@H](CC(=O)N[C@@H](CC(=O)O)c3cccnc3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: HIRHCVRVYNXKGG-RCPFAERMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.42, ALogP 1.58, HBA 6, HBD 4, PSA 150.75, QED 0.39
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)C(=O)NCCc3ccccc3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: OPOXZULDWVDAKN-PTTASYIOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 465.51, ALogP 1.17, HBA 6, HBD 5, PSA 166.96, QED 0.25
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCC(F)(F)F)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: GSGRZKNVAHKNIV-KQYRMMKASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 473.41, ALogP 1.1, HBA 7, HBD 5, PSA 176.19, QED 0.25
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCc3ccc(Br)cc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LSAGAXYVSHRJNU-YHBSKVLESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 546.38, ALogP 2.11, HBA 7, HBD 5, PSA 176.19, QED 0.22
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(NC(=N)N)cc2)=NO1)C(=O)O
InChIKey: OWQRVBUFYPCMOB-WMCAAGNKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 448.48, ALogP 0.97, HBA 7, HBD 6, PSA 188.22, QED 0.16
Compound (SMILES): C=CCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QNQDWESMHJUCLG-OIBOYYEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 431.45, ALogP 0.73, HBA 7, HBD 5, PSA 176.19, QED 0.15
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)C(=O)N3CCC4CCC(CC4)C3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: SZBXDDGAZIKBRN-JTJBPYANSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 483.57, ALogP 1.85, HBA 6, HBD 4, PSA 158.17, QED 0.33
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: FPDGRDSDSZWPLQ-YHBSKVLESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 467.48, ALogP 1.35, HBA 7, HBD 5, PSA 176.19, QED 0.26
Compound (SMILES): CCCCCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: XODGQVKKXUVZNT-IXKLIVBYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 461.52, ALogP 1.73, HBA 7, HBD 5, PSA 176.19, QED 0.17
Compound (SMILES): CC(C)OC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: MWTPGDGADBENOJ-LDCKTULKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.44, ALogP 0.56, HBA 7, HBD 5, PSA 176.19, QED 0.29
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCC3CC3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DXZBKPOLPLIZDF-RAOUYDSVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 445.48, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.25
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CCCC2CCNCC2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: UXUSLAWATGKGOS-SZOUEMSFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 440.54, ALogP 1.79, HBA 7, HBD 4, PSA 138.35, QED 0.32
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
InChIKey: SRRJCHGGTPFZSS-WMCAAGNKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@H](CCc3ccccn3)CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: SSPFWOLASHZJEW-XRVQSCEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 423.47, ALogP 1.84, HBA 6, HBD 4, PSA 150.75, QED 0.34
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)NCc3ccccc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: BGOCYTIKMOECOZ-YHBSKVLESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 466.5, ALogP 0.92, HBA 6, HBD 6, PSA 178.99, QED 0.22
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCC3CCCC3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: SYBCKISMONUNBO-YHBSKVLESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 473.53, ALogP 1.73, HBA 7, HBD 5, PSA 176.19, QED 0.24
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1=NOC(c2ccc(C(=N)N)cc2)C1)C(=O)OC
InChIKey: XHTGTKQGRUDNHM-BHWOMJMDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 447.49, ALogP 1.36, HBA 8, HBD 4, PSA 165.19, QED 0.17
Compound (SMILES): COC(=O)[C@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)NC(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIKey: QXHYXXDRMNICHQ-YHBSKVLESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.5, ALogP 1.33, HBA 7, HBD 5, PSA 167.99, QED 0.21
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CCCN=C(N)N)=NO1)C(=O)O
InChIKey: QMFUBTNMHWESMZ-ABLWVSNPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.46, ALogP -0.33, HBA 7, HBD 5, PSA 190.72, QED 0.15
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2F)=NO1)C(=O)O
InChIKey: GNKIPHNEAKLXNY-INSVYWFGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.46, ALogP 1.09, HBA 7, HBD 5, PSA 176.19, QED 0.19
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QYARBQPABBNWOS-OIBOYYEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): CC(C)COC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: MFLITUYIYGRBFM-OIBOYYEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 433.47, ALogP 0.81, HBA 7, HBD 5, PSA 176.19, QED 0.27
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCCc3ccccc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: VJFOMDALOUEOTK-PTTASYIOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 481.51, ALogP 1.39, HBA 7, HBD 5, PSA 176.19, QED 0.24
Compound (SMILES): CCCCOC(=O)N[C@H](CCNC(=O)CC1CC(CC2CCNCC2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: JVDRJHNRDCRCNE-KOUJAAPTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 426.51, ALogP 1.4, HBA 7, HBD 4, PSA 138.35, QED 0.35
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CC2CCNCC2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: IYGZVOLPXIAYLJ-UFUZRDLVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 1.01, HBA 7, HBD 4, PSA 138.35, QED 0.37
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(C2CCNCC2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: NVCYAEXASFVTFD-LDCKTULKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.46, ALogP 0.62, HBA 7, HBD 4, PSA 138.35, QED 0.4
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)C(=O)NCC34CC5CC(CC(C5)C3)C4)C2)cc1.O=C(O)C(F)(F)F
InChIKey: QSJHPPJVPGHAHZ-SOOFLEIESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 509.61, ALogP 2.15, HBA 6, HBD 5, PSA 166.96, QED 0.24
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)C(=O)N3CCSCC3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DGDQTMNGTWESDI-OIBOYYEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 447.52, ALogP 0.39, HBA 7, HBD 4, PSA 158.17, QED 0.33
Compound (SMILES): O=C(O)C/C(C(=O)O)=C(/CCCCCCCCCCCCCCCCOS(=O)(=O)O)C(=O)O
InChIKey: SDWSBMKMILEYGK-VHEBQXMUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of human recombinant Protein farnesyltransferase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 494.6, ALogP 4.6, HBA 6, HBD 4, PSA 175.5, QED 0.09
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)[C@H](CC(=O)O)NC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: ZXHDDBRKEFXXPE-RLDJWPNBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 507.59, ALogP 2.64, HBA 6, HBD 4, PSA 158.17, QED 0.24
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)OCc3ccccc3Cl)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DEVJPZZBEIPIOI-BKEIEZAHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 501.93, ALogP 2, HBA 7, HBD 5, PSA 176.19, QED 0.24
Compound (SMILES): COC(=O)C[C@@H](CC(C)C)NC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: WNPQWGPUXGXSEL-PGZQCDFOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.47, ALogP 1.95, HBA 6, HBD 3, PSA 126.86, QED 0.34
Compound (SMILES): CC[C@H](CC(=O)O)NC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: ZJHVTOVNKXSNAJ-OJERSXHUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 346.39, ALogP 1.22, HBA 5, HBD 4, PSA 137.86, QED 0.41
Compound (SMILES): CCOc1cc2c(cc1O)/C(=N/OC)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: XVGLAYGZARFXSO-FHHCDEKLSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 373.49, ALogP 4.21, HBA 5, HBD 2, PSA 71.28, QED 0.78
Compound (SMILES): Cc1ccc(CC2CCN(Cc3nc4cc(O)ccc4[nH]3)CC2)cc1
InChIKey: ZWNYMQUDJJSSIS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 335.45, ALogP 4.03, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): Oc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: LVCCXJOSNNQODU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 316.36, ALogP 4.65, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): Oc1ccc2[nH]c(CN3CCC(Cc4c(F)cccc4F)CC3)nc2c1
InChIKey: MXFGPUMERBZSLF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 357.4, ALogP 4, HBA 3, HBD 2, PSA 52.15, QED 0.74
Compound (SMILES): COC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: DYRBCCFUYHRXOU-IYWIJXFJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.38, ALogP -0.22, HBA 7, HBD 5, PSA 176.19, QED 0.3
Compound (SMILES): COC(=O)C[C@H](CN(C)C)NC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: XGPBSJSLFYVTNC-FUISWZMFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.46, ALogP 0.46, HBA 7, HBD 3, PSA 130.1, QED 0.32