lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
InChIKey: CZMZTJBQMHRZQI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 476.57, ALogP 5.5, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): NCCCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: VYRDPBDLAQLRSZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 400.51, ALogP 4.81, HBA 3, HBD 1, PSA 38.49, QED 0.65
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCCN2CCOCC2)c2ccc(F)cc2)cc1
InChIKey: ABQQJUQDHRDZGR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 486.6, ALogP 4.42, HBA 5, HBD 0, PSA 34.17, QED 0.46
Compound (SMILES): CCC(C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC1CCCN2C(=O)CCC(CN)C(=O)N12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VNHXULRSUCCIAJ-BDDYXEIUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit HIV-1 protease activity calculated from plots of % inhibition vs inhibitor concentration
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 725.93, ALogP 1.43, HBA 8, HBD 6, PSA 217.26, QED 0.14
Compound (SMILES): CS(=O)(=O)N(c1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)S(C)(=O)=O
InChIKey: RSJYPIKEOWEIPQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.5 uM) in membrane vesicles from HL60/ADR cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 628.79, ALogP 5.1, HBA 9, HBD 1, PSA 121.29, QED 0.24
Compound (SMILES): C=C(CN(C)C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: SKHNDANTAUGBJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): C=C(CN1CCOCC1)C(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: FZGMFMLMNGWHRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 465.92, ALogP 4.47, HBA 6, HBD 2, PSA 90.28, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: OCWLXZANZZFWCX-VWLOTQADSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 483.57, ALogP 4.34, HBA 5, HBD 2, PSA 103.76, QED 0.56
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSCC(=O)O)C(=O)NO
InChIKey: TYJBGENTPREPBV-PMPSAXMXSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 439.53, ALogP 0.8, HBA 6, HBD 5, PSA 158.82, QED 0.22
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CS)C(=O)NO
InChIKey: LTWYSAHDLPXJRF-ILXRZTDVSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 381.5, ALogP 0.91, HBA 5, HBD 5, PSA 121.52, QED 0.23
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: IJVGQGLSIIVNAQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.46, ALogP 2.05, HBA 5, HBD 2, PSA 83.14, QED 0.81
Compound (SMILES): O=C(OCc1cccnc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: GZRBSUJJSIHKKU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.15, HBA 5, HBD 1, PSA 74.77, QED 0.9
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C
InChIKey: NXOBDTXYTSJGLU-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 447.7, ALogP 8.1, HBA 3, HBD 1, PSA 59.3, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)CC(C)(C)C)C(=O)NC1CCCCNC(=O)CC[C@H](C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)C[C@H](O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: UGDNLICQIONFHA-DBJCMTJJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for plasmepsin-2.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 801, ALogP -0.17, HBA 9, HBD 9, PSA 267.02, QED 0.14
Compound (SMILES): CCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: QOKNSPYJJVCLSW-PFEQFJNWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 344.35, ALogP 2.18, HBA 4, HBD 4, PSA 121.88, QED 0.38
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: LQTGIRMBAYSEJU-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 598.4 nM (pChEMBL 6.21999979019165)
Descriptors: MW 352.41, ALogP 2.46, HBA 4, HBD 4, PSA 121.88, QED 0.27
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cc(Cl)ccn3)cc2)CCOCC1
InChIKey: ILDOICSWRSOHSV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 427.87, ALogP 1.86, HBA 7, HBD 3, PSA 126.85, QED 0.47
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C
InChIKey: OSPNFBMKODBJJE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 363.54, ALogP 5.76, HBA 3, HBD 1, PSA 59.3, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(S)=N/CCCN2CCN(C3CCCCC3)CC2)c1
InChIKey: QCNFVFRZRPUYAO-PBBVDAKRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of I-PYY binding to Nueopeptide Y1 receptor expressed in human neuroblastoma SK-N-MC cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 583.8, ALogP 5.15, HBA 8, HBD 3, PSA 98.99, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CC(=O)N(C)C
InChIKey: XXOASWZUAUVSBR-SDHOMARFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The binding affinity against Protease 3C
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.65, ALogP 2.22, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DMBZWRWTMPUDIV-KGLIPLIRSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 335.4, ALogP 0.76, HBA 4, HBD 4, PSA 121.52, QED 0.39
Compound (SMILES): O=C(O)C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIKey: QAQRHURCJWHRJU-MNNMKWMVSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against Endopeptidase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.46, ALogP 0.84, HBA 5, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: WPNUYJGYQVXMPI-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 424.86, ALogP 5.56, HBA 5, HBD 2, PSA 87.04, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: XGYCMNDXIOZMGJ-FERBBOLQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 1805 nM (pChEMBL 5.739999771118164)
Descriptors: MW 408.52, ALogP 4.02, HBA 4, HBD 4, PSA 121.88, QED 0.19
Compound (SMILES): C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: CFVOLTWOOMEMAM-DUXPYHPUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 407.27, ALogP 5.13, HBA 4, HBD 2, PSA 77.81, QED 0.59
Compound (SMILES): CN(C)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: FSFFUAFLXQLAQX-MHZLTWQESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 511.63, ALogP 4.7, HBA 5, HBD 2, PSA 94.11, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(S)=N/CCCN2CCC(c3cccc(OC)c3)CC2)c1
InChIKey: DKRKVNNABQANQQ-CCFHIKDMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of I-PYY binding to Nueopeptide Y1 receptor expressed in human neuroblastoma SK-N-MC cells
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 606.79, ALogP 6.08, HBA 8, HBD 3, PSA 104.98, QED 0.08
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)N1c1cccc(NC(=O)NCCCN2CCN(C3CCCCC3)CC2)c1
InChIKey: ZHTLGADZNCPTQT-BYCLXTJYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of I-PYY binding to Nueopeptide Y1 receptor expressed in human neuroblastoma SK-N-MC cells
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 568.72, ALogP 4.21, HBA 9, HBD 3, PSA 118.97, QED 0.23
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: JFYUUFVUMXSOIH-RTNMLALUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 690.84, ALogP 3.82, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: VYMKRRDHEOUFPR-YDPTYEFTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 676.82, ALogP 3.43, HBA 9, HBD 5, PSA 171.22, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccc2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
InChIKey: DXYWQVONJOEGHT-ZWDYZTTJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 689.85, ALogP 4.43, HBA 8, HBD 5, PSA 158.33, QED 0.15
Compound (SMILES): CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: MAXKXPNYSHCJHW-SANMLTNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 497.6, ALogP 4.68, HBA 5, HBD 3, PSA 102.9, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(NC=O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: XBDKUDLNLTTYKW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 511.58, ALogP 4.2, HBA 5, HBD 3, PSA 119.97, QED 0.41
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cccc4ccccc34)cc2)CCOCC1
InChIKey: ONGCECNMBMSPOG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 442.49, ALogP 2.97, HBA 6, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): CC(=O)SC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YETFNSJPTTYKAT-IKGGRYGDSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line); value ranges from 1000-3000
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.54, ALogP 1.26, HBA 6, HBD 4, PSA 138.59, QED 0.31
Compound (SMILES): COC(=O)CSC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IVOXSWZULKZVHW-IKGGRYGDSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.56, ALogP 0.89, HBA 7, HBD 4, PSA 147.82, QED 0.2
Compound (SMILES): COc1ccc(C(=N)N2CCC(Oc3ccc(C(Oc4ccc5c(c4)CN(C(=N)N)CC5)C(=O)O)cc3)CC2)cc1
InChIKey: QLBJQVJUBANQLV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 557.65, ALogP 4.02, HBA 6, HBD 4, PSA 145.19, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: BVDDKKFUHSGVTL-NTISSMGPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.47, ALogP 3.24, HBA 4, HBD 4, PSA 121.88, QED 0.23
Compound (SMILES): CC1(C)CNC(=O)c2c1ccc1[nH]c(Nc3c(Cl)cccc3Cl)nc21
InChIKey: RUKBZYBYQIXMNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.26, ALogP 4.63, HBA 3, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): O=C(OCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: NUSBDTNJOHWHOM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 440.41, ALogP 3.35, HBA 9, HBD 1, PSA 129.19, QED 0.48
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: HLZHNRNWOPIWCL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 429.86, ALogP 4.1, HBA 7, HBD 1, PSA 86.05, QED 0.67
Compound (SMILES): CC(C(=O)O)N1CCC(Nc2nc(-c3ccc(C(=N)N)cc3)cs2)CC1
InChIKey: GKZGZOCUWIMUGH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.48, ALogP 2.44, HBA 6, HBD 4, PSA 115.33, QED 0.46
Compound (SMILES): Cc1ccsc1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: YQQWXFXRYHWYJR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 439.56, ALogP 4.9, HBA 5, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
InChIKey: HKLOKSUROGEMSK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 423.27, ALogP 4.75, HBA 5, HBD 2, PSA 87.04, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCONC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: WGEZURZHFRGUCB-NTISSMGPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 322.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 396.47, ALogP 3.17, HBA 5, HBD 4, PSA 131.11, QED 0.16
Compound (SMILES): Cc1c(CN2CCN(CC(O)CC(Cc3ccccc3)C(=O)NC3c4ccccc4CC3O)C(C(=O)NC(C)(C)C)C2)oc2ccccc12
InChIKey: WHERZNBVXWXRIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for 50% inhibition of Protease
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 666.86, ALogP 4.53, HBA 7, HBD 4, PSA 118.28, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)C1CN(Cc2ccc3occc3c2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O
InChIKey: LDBPJEKKLKFZHH-UHFFFAOYSA-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: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 652.84, ALogP 4.22, HBA 7, HBD 4, PSA 118.28, QED 0.19
Compound (SMILES): N#Cc1ccc(Oc2ccc(S(=O)(=O)NC3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: KWEXGQXQATXFLU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 417.44, ALogP 1.68, HBA 7, HBD 3, PSA 137.75, QED 0.48
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSCC#N)C(=O)NO
InChIKey: FFXXPNZFDBREQS-IKGGRYGDSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 420.54, ALogP 1.24, HBA 6, HBD 4, PSA 145.31, QED 0.23
Compound (SMILES): COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIKey: MGFZNWDWOKASQZ-UMLIZJHQSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.42, ALogP 0.95, HBA 6, HBD 2, PSA 105.17, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)N1c1cccc(N/C(=N/CCCN2CCC(C(C)(C)C)CC2)NC#N)c1
InChIKey: WTYWVIVDIVDHPV-IMVLJIQESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of I-PYY binding to Nueopeptide Y1 receptor expressed in human neuroblastoma SK-N-MC cells
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 565.72, ALogP 4.73, HBA 9, HBD 3, PSA 134.81, QED 0.08
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)N1c1cccc(N/C(S)=N/CCCN2CCC(c3cccc(OC)c3)CC2)c1
InChIKey: JTIXIXNWYQQYKS-SJCQXOIGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of I-PYY binding to Nueopeptide Y1 receptor expressed in human neuroblastoma SK-N-MC cells
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 607.78, ALogP 5.72, HBA 9, HBD 3, PSA 108.22, QED 0.08
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
InChIKey: BMEKUXOGGFWZHX-QYDYLWNGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against Human cathepsin D
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.7, ALogP 4.27, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCCN2CCN(C3CCCCC3)CC2)c1
InChIKey: BRCOHFWXLLNYRS-PBBVDAKRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of I-PYY binding to Nueopeptide Y1 receptor expressed in human neuroblastoma SK-N-MC cells
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 567.73, ALogP 4.57, HBA 8, HBD 3, PSA 115.73, QED 0.23
Compound (SMILES): CC1(C)C(=O)NC(=O)c2c1ccc1[nH]c(Nc3ccc(Cl)cc3Cl)nc21
InChIKey: IMKBJJNBWZXKTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 389.24, ALogP 4.16, HBA 4, HBD 3, PSA 86.88, QED 0.57
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2c3c(ccc2[nH]1)C(C)(C)C(=O)NC3=O
InChIKey: WDMYTYYNCYQJQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 368.82, ALogP 3.82, HBA 4, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: TZVQRMYLYQNBOA-VXKWHMMOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: The binding affinity against calpain.
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 504.63, ALogP 1.63, HBA 7, HBD 3, PSA 126.07, QED 0.26
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(=O)c(=O)[nH]c3ccccc32)CC1
InChIKey: SRIRMRKTUJNXGI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 457.87, ALogP 3.05, HBA 7, HBD 1, PSA 102.86, QED 0.61
Compound (SMILES): N=C(N)c1ccc(-c2csc(NC3CCN(C(C(=O)O)c4ccccc4)CC3)n2)cc1
InChIKey: OMAAYMHIBIRDCS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 435.55, ALogP 3.8, HBA 6, HBD 4, PSA 115.33, QED 0.33
Compound (SMILES): N=C(N)c1ccc(-c2csc(NC3CCN(CCC(=O)O)CC3)n2)cc1
InChIKey: NGFVZWHCEMEVGN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced (2.5 uM) human platelet aggregation.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 373.48, ALogP 2.45, HBA 6, HBD 4, PSA 115.33, QED 0.44
Compound (SMILES): C=CCOc1nc(N)nc2nc[nH]c12
InChIKey: HJMGFQNIHIHSCQ-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT activity to 50% of control rate in HT-29 cell extract
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 191.19, ALogP 0.5, HBA 5, HBD 2, PSA 89.71, QED 0.69
Compound (SMILES): C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCCn2ccc3cc([N+](=O)[O-])ccc32)cc1.[I-]
InChIKey: MTEXHLIXFNOWQI-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 480.63, ALogP 6.26, HBA 5, HBD 0, PSA 74.37, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)cc1
InChIKey: IXFKOWVYYUPNQU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 469.58, ALogP 4.39, HBA 5, HBD 2, PSA 92.7, QED 0.5
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](SCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](SCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: AQSPQRYYUJKXGM-NFSPSGFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease expressed in Escherichia coli
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 684.88, ALogP 3.86, HBA 8, HBD 6, PSA 139.12, QED 0.12
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2CCNCC2OCc2cccc3c2NCCC3)cc1
InChIKey: GRMUUYATJYSIHM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against Renin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.68, ALogP 5.7, HBA 6, HBD 2, PSA 60.98, QED 0.3
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccs1)c1ccccc1CO2
InChIKey: FWAIMJFFTBLKLA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 461.59, ALogP 4.14, HBA 6, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): Cc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1
InChIKey: KTQASNDGWLUTPN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.87, ALogP 4.54, HBA 4, HBD 1, PSA 41.29, QED 0.75
Compound (SMILES): O=c1[nH]c2ccccc2n(C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)c1=O
InChIKey: VPZVRDLFBIYDOY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 413.86, ALogP 2.91, HBA 6, HBD 1, PSA 76.56, QED 0.67
Compound (SMILES): NC(=O)NC1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1
InChIKey: BDBXUEHZDXTSSZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 339.44, ALogP 2.4, HBA 3, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): CCCCn1c(=O)c2nc(/C=C/C(=O)O)[nH]c2n(CCCC)c1=O
InChIKey: ZWYGMFUZAACFIF-BQYQJAHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 334.38, ALogP 1.58, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): O=C(NCCn1c(O)nc2ccccc21)OCc1cc2c(cc1Cl)OCO2
InChIKey: BFBUFMBUKHOCLP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.8, ALogP 3.05, HBA 7, HBD 2, PSA 94.84, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: MQQIVJZNLKLAEC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.53, ALogP 4.54, HBA 5, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNC(=O)c1ccccc1)c1ccccc1CO2
InChIKey: RJJYEHHSPBXLJG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 419.5, ALogP 4.53, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CC1(C)C(=O)NC(=O)c2c1ccc1[nH]c(Nc3c(Cl)cccc3Cl)nc21
InChIKey: OHDGUYABCZECFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 389.24, ALogP 4.16, HBA 4, HBD 3, PSA 86.88, QED 0.57
Compound (SMILES): CC1=CCN(C(=O)[C@H](Cc2ccc(C(=N)N)cc2)NS(=O)(=O)c2ccc3c(c2)CN(C)CC3)[C@@H](C(=O)O)C1
InChIKey: ZDHBBBQAVLNJBL-BJKOFHAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against Trypsin
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 539.66, ALogP 1.48, HBA 6, HBD 4, PSA 156.89, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc3ccccc3c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: JFFVTCOLDQQGTQ-ZHOPOLGASA-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: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 663.86, ALogP 4.02, HBA 7, HBD 4, PSA 118.03, QED 0.19
Compound (SMILES): COc1ncccc1CN1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC2c3ccccc3C[C@H]2O)[C@H](C(=O)NC(C)(C)C)C1
InChIKey: NMHZNRIVIFPIMI-CAXFYQCDSA-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: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 643.83, ALogP 2.88, HBA 8, HBD 4, PSA 127.26, QED 0.24
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1
InChIKey: LWMAJNMQKFHSBQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 444.94, ALogP 4.49, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: KJECINJFNZWONV-MBMZGMDYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 582.66, ALogP 3.57, HBA 7, HBD 4, PSA 146.6, QED 0.17
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: SIRCLPRKMINOTL-ULNSLHSMSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 589.76, ALogP 4.53, HBA 6, HBD 4, PSA 124.6, QED 0.12
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSC/C(=N/O)c1ccc(Cl)cc1)C(=O)NO
InChIKey: FOZOSRMLPGDMBZ-WOGVISRHSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 549.09, ALogP 3.25, HBA 7, HBD 5, PSA 154.11, QED 0.11
Compound (SMILES): COC(=O)CC1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1
InChIKey: PDYOMHGHMCZTPO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 353.46, ALogP 3.54, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): C[N+](C)(C)c1ccc(CC(=O)OCCCCn2ccc3cc([N+](=O)[O-])ccc32)cc1.[I-]
InChIKey: LGKALBYMHUUVNC-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 410.49, ALogP 4.31, HBA 5, HBD 0, PSA 74.37, QED 0.17
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)CCCC(=O)O)c3)n2C)n(C)c1=O
InChIKey: RGOZJJQMKJGPEV-ZHACJKMWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.45, ALogP 1.33, HBA 8, HBD 2, PSA 128.22, QED 0.59
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1CO2
InChIKey: HWMUAQRZWRTGJU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 500.55, ALogP 3.99, HBA 7, HBD 2, PSA 135.84, QED 0.27
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccsc2c1
InChIKey: BZOCYFNJALPJFK-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The binding affinity against HRV-143C protease.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.37, ALogP 2.73, HBA 4, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)N1c1cccc(N/C(S)=N/CCCN2CCN(C3CCCCC3)CC2)c1
InChIKey: YWHWSSAOCVODQE-BYCLXTJYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of I-PYY binding to Nueopeptide Y1 receptor expressed in human neuroblastoma SK-N-MC cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.79, ALogP 4.78, HBA 9, HBD 3, PSA 102.23, QED 0.1
Compound (SMILES): O=C(O)c1cccc(C(SCCNS(=O)(=O)c2ccccc2)c2ccccc2)c1
InChIKey: RRGAYLJKOVZESE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 427.55, ALogP 4.19, HBA 4, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)C#CCN(C)C
InChIKey: XVHPHLVYCRDHSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.35, ALogP 4.12, HBA 6, HBD 2, PSA 90.28, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)N1c1cccc(N/C(S)=N/CCCN2CCC(C(C)(C)C)CC2)c1
InChIKey: NJZFJKUTDAPWJZ-SHHOIMCASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of I-PYY binding to Nueopeptide Y1 receptor expressed in human neuroblastoma SK-N-MC cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 557.76, ALogP 5.59, HBA 8, HBD 3, PSA 98.99, QED 0.1
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1CSCC1C(=O)S2
InChIKey: YWYGZHSCIJXNMT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-end joining activity of HIV-1 integrase
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 265.36, ALogP 2.14, HBA 4, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)C(O)CP(=O)(O)O)cc1
InChIKey: BGPIKLDZOZBUEW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 371.46, ALogP 3.39, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: QXHNYZQKWOKULQ-QPGFMSSHSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falciparum
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 705.65, ALogP 1.57, HBA 8, HBD 6, PSA 201.84, QED 0.13
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(O)c2cccc(O)c2n1
InChIKey: BYIBEZIVVZSAAH-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 530.67, ALogP 5.68, HBA 5, HBD 4, PSA 118.55, QED 0.17
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2cccc(O)c2n1
InChIKey: LHGMJXVEQYMJQE-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.67, ALogP 5.97, HBA 4, HBD 3, PSA 98.32, QED 0.19
Compound (SMILES): COC(=O)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: UGHLKQNIUZUTIT-IRDVNMAFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory concentration required to inhibit Coagulation factor X by 50%
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 538.63, ALogP -1.18, HBA 8, HBD 5, PSA 195.22, QED 0.15
Compound (SMILES): CC1NC(CO)(CNC(=O)CNC(=O)OCc2ccccc2)C(O)C(O)C1O
InChIKey: YDNAGMLOLXKHMZ-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine epididymis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.43, ALogP -2.17, HBA 8, HBD 7, PSA 160.38, QED 0.27
Compound (SMILES): CC1NC(CO)(CNC(=O)CN)C(O)C(O)C1O
InChIKey: VXXSTHJKVGNUFG-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine epididymis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 263.29, ALogP -4.13, HBA 7, HBD 7, PSA 148.07, QED 0.27
Compound (SMILES): CCC1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)[C@H]12
InChIKey: CFTZYHVOOMVXFF-JOQGKIAXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 716.81, ALogP -1.61, HBA 10, HBD 6, PSA 265.76, QED 0.1
Compound (SMILES): CCCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: IZKMDIXJFSCFAU-HSBNLIEZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against Histamine H3 receptor in an assay with K+ -evolved depolarization-induced release of [3H]histamine from rat synaptosomes.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 301.39, ALogP 3.79, HBA 4, HBD 2, PSA 70.5, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CCP(=O)(O)O)cc1
InChIKey: AAEVPRISMKXZKU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.46, ALogP 4.42, HBA 2, HBD 3, PSA 83.55, QED 0.36
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1cnc2ccccc2c1
InChIKey: FHSZJVQHKYABCK-GDLZYMKVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 514.67, ALogP 5.97, HBA 4, HBD 3, PSA 98.32, QED 0.19
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)c1cnc2ccccc2c1
InChIKey: ZNOZFOOJNXRTTB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 604.8, ALogP 7.85, HBA 4, HBD 2, PSA 87.32, QED 0.11
Compound (SMILES): CC[C@H]1CN(c2ccc(-c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)cn2)CCN1
InChIKey: YTOUFEQLXOWLSL-KRWDZBQOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck tyrosine kinase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.54, ALogP 3.5, HBA 9, HBD 2, PSA 93.66, QED 0.53
Compound (SMILES): CCCCOc1ccc(-n2ccnc2)cc1
InChIKey: QJWFZZZHWWOBNM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 216.28, ALogP 3.05, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): c1ccc(COc2ccc(-n3ccnc3)cc2)nc1
InChIKey: IMJROXJEYNKELD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 251.29, ALogP 2.85, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2ccccc2n1
InChIKey: JNOXPIAWIXTUAU-GDLZYMKVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 498.67, ALogP 6.27, HBA 3, HBD 2, PSA 78.09, QED 0.21
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
InChIKey: DVRATNSLOSMOJB-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type B receptor in guinea pig cerebral cortical.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.07, ALogP 6.37, HBA 2, HBD 2, PSA 65.2, QED 0.28
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: ZCLCUGHPNSTPGZ-HXUWFJFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against CCK A receptor in cortical cells.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.56, ALogP 4.34, HBA 3, HBD 3, PSA 102.5, QED 0.39
Compound (SMILES): CCCCCCOc1ccc(-n2ccnc2)cn1
InChIKey: DCDHWTNKKCKJLQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.33, ALogP 3.23, HBA 4, HBD 0, PSA 39.94, QED 0.7
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cccc2ccccc12
InChIKey: YPCMAANEQQZGBR-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against Cholecystokinin type A receptor in cortical cells.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 440.58, ALogP 5.01, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): OC1(c2ccccc2)CCN(CCCc2ccccc2)CC1
InChIKey: ZZUJERGWKSXINO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat membranes using [3H]SCH-23390 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 3.6, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CCP(=O)(O)O)cc1
InChIKey: XDSPSYJWGHPIAZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.49, ALogP 3.78, HBA 3, HBD 4, PSA 103.78, QED 0.29
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)COP(=O)(O)O)cc1
InChIKey: JBPVYJJIRRUCJU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 357.43, ALogP 3.96, HBA 3, HBD 3, PSA 92.78, QED 0.37