lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: MYSJNRWPLKEUQT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of src at 5 mM ATP
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 358.45, ALogP 5.23, HBA 5, HBD 1, PSA 65.96, QED 0.54
Compound (SMILES): c1ccc(Oc2ccc(Nc3ncnc4ccccc34)cc2)cc1
InChIKey: RJOICMFRJBMONF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of tie-2 at 5 uM ATP
Measurement: IC50 = 17870 nM (pChEMBL 4.75)
Descriptors: MW 313.36, ALogP 5.17, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CC1(CCN)CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: CXCOPHKFCPOFFH-UTKZUKDTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.48, ALogP 3.29, HBA 3, HBD 2, PSA 66.56, QED 0.82
Compound (SMILES): Cc1csc(-c2nc(-c3ccc(Cl)cc3)no2)c1Cl
InChIKey: AXIBHDBKDNZSDT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.19, ALogP 5.08, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): COC(=O)Cc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: JCEMJGZVZXKQDD-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 388.4, ALogP 1.56, HBA 6, HBD 0, PSA 101.06, QED 0.57
Compound (SMILES): CC1(N)CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: WVAXSPFXHVXZHT-BEFAXECRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.43, ALogP 2.65, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): NCCCCCCN
InChIKey: NAQMVNRVTILPCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 116.21, ALogP 0.46, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): Cc1cc2nc(-c3ccccn3)c(-c3ccccn3)nc2cc1C
InChIKey: NACXMBPTPBZQHY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.38, ALogP 4.37, HBA 4, HBD 0, PSA 51.56, QED 0.55
Compound (SMILES): CC(O)c1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: SKNUELOYQKBUOU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.51, ALogP 5.64, HBA 6, HBD 2, PSA 86.19, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(Br)n2C1CCCC1
InChIKey: XPDAMMJGEHXXPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.35, ALogP 6.35, HBA 5, HBD 1, PSA 65.96, QED 0.39
Compound (SMILES): CCC[n+]1cccc2c1CCC1C(O)CCCC21
InChIKey: QVONKCBUMIKHBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCC3=O)s2)CC1
InChIKey: XNTSPXZSNQJDTP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor expressed in COS cells membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.53, ALogP 3.2, HBA 5, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1cccc(Cl)c1
InChIKey: LKBPUDKMARKKOS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 313.81, ALogP 2.36, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): O=S(=O)(NCCCCCc1c[nH]cn1)c1ccc(Cl)cc1
InChIKey: KPLRRQVOEFASNC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 327.84, ALogP 2.75, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1C(=O)CN(c2ccccc2)C1=O
InChIKey: IBEGBFCTASGHKK-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 330.37, ALogP 2.15, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Br)cc1
InChIKey: NQXVELVXYLJZFV-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.23, ALogP 2.61, HBA 4, HBD 0, PSA 74.76, QED 0.75
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1ccc(OC(F)(F)F)cc1
InChIKey: TWPHREBKJNHZKY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 363.36, ALogP 2.61, HBA 4, HBD 2, PSA 84.08, QED 0.71
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1ccc(C(F)(F)F)cc1
InChIKey: KCIUDVUIVIJPER-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.36, ALogP 2.73, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: FTXBJOGTWVLCFV-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.35, ALogP 1.54, HBA 5, HBD 1, PSA 112.06, QED 0.83
Compound (SMILES): O=C(N1CCC(CCN2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: BXSCQQSXYILOPY-RDGATRHJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 434.57, ALogP 4.42, HBA 3, HBD 1, PSA 43.78, QED 0.72
Compound (SMILES): CN(C)CCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: JRTMAXYLOBYIGG-KNQAVFIVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.51, ALogP 3.5, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: XUEHUCHMGFVLKC-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.33, ALogP 1.98, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1ccc(F)cc1
InChIKey: QRTYIWISVDHTKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.36, ALogP 1.85, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): NCC1CCC(NC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: PPZSYYWPALHGHI-KRJOACHSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 366.45, ALogP 2.94, HBA 3, HBD 3, PSA 75.35, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(CO)n2C1CCCC1
InChIKey: URRPZVFWMHHCKB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 400.48, ALogP 5.08, HBA 6, HBD 2, PSA 86.19, QED 0.49
Compound (SMILES): COCc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C1CCCC1
InChIKey: QFGLDTYKBHQKAW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.51, ALogP 5.73, HBA 6, HBD 1, PSA 75.19, QED 0.44
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(C(F)(F)F)cc2)c1)C(F)(F)F
InChIKey: BFSCZVRTAJULMH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 571.41, ALogP 7.66, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): CC(C)(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: KBCYRJMHJBESOS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 559.52, ALogP 7.94, HBA 4, HBD 1, PSA 41.93, QED 0.26
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccccc2)c1)C(F)(F)F
InChIKey: PBSGWFPEZKVLMD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.44, ALogP 6.43, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): NCc1cccc(NC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)c1
InChIKey: FJIIFJMUKPRFTH-UZLBHIALSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 360.4, ALogP 3.41, HBA 3, HBD 3, PSA 75.35, QED 0.76
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)c(Cl)cc2O1
InChIKey: BRXHBAFNICPNFH-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Compound was tested in vitro for its inhibitory activity against human placental aldose reductase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 274.68, ALogP 2.31, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)c(Cl)cc2O1
InChIKey: RRJBMYLAXVCLQD-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Compound was tested in vitro for its inhibitory activity against human placental aldose reductase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 291.13, ALogP 2.83, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1
InChIKey: HHYYEIOCNVJDLA-ZODMCCGTSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity of compound against renin was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.63, ALogP 4.46, HBA 4, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: JLYOTGQSNHLLQR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 517.44, ALogP 6.95, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): COc1cc(NCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: KYOXMULHHYZUAQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 344.38, ALogP 1.76, HBA 8, HBD 4, PSA 133.33, QED 0.53
Compound (SMILES): O=S(=O)(Cc1ccccc1)NCCCCc1c[nH]cn1
InChIKey: GCZUCVILIRVEAC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 293.39, ALogP 1.85, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: CYTZASCNUGMIJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 at 5 uM ATP
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 300.79, ALogP 4.09, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): CNCCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: KXVFQXVLMGMAOA-NQIIRXRSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 380.48, ALogP 3.16, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): NCC=C1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: FUMDHGFBMAYXOX-XLIONFOSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 364.44, ALogP 2.82, HBA 3, HBD 2, PSA 66.56, QED 0.81
Compound (SMILES): NCC1CCCC(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1
InChIKey: DAMXHAMKVXERLM-YFIBMDDPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human sst3 receptor expressed in CHO-K1 cells
Measurement: Ki = 3614 nM (pChEMBL 5.440000057220459)
Descriptors: MW 539.72, ALogP 4.73, HBA 3, HBD 4, PSA 103.25, QED 0.35
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1ccc(Cl)cc1
InChIKey: MVPWJPFOERRNKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 313.81, ALogP 2.36, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1O
InChIKey: REGRZFZFPDDXIW-SOFGYWHQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5616.56 nM (pChEMBL 5.25)
Descriptors: MW 271.27, ALogP 2.46, HBA 4, HBD 4, PSA 89.79, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(O)c1
InChIKey: TUCRGTOIEKYIRD-FNORWQNLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5769.78 nM (pChEMBL 5.239999771118164)
Descriptors: MW 271.27, ALogP 2.46, HBA 4, HBD 4, PSA 89.79, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2cccc(S(=O)(=O)N3C(=O)CN(c4ccccc4)C3=O)c2)CC1
InChIKey: ZBUVLKISMDQWPH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 442.5, ALogP 1.23, HBA 6, HBD 0, PSA 98.31, QED 0.66
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: GTLYPMCHYLJPTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 at 5 uM ATP
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 344.42, ALogP 5.05, HBA 5, HBD 1, PSA 65.96, QED 0.56
Compound (SMILES): O=[N+]([O-])c1c(F)cccc1Oc1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
InChIKey: XWNQFZQZCQGEMG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 566.4, ALogP 6.69, HBA 6, HBD 1, PSA 85.07, QED 0.16
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccc(OC(F)(F)F)cc2)c1)C(F)(F)F
InChIKey: ZLCHFOOBFJVODQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 601.44, ALogP 7.33, HBA 5, HBD 1, PSA 51.16, QED 0.22
Compound (SMILES): CC(C)c1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: AKRWANCWQLCUDH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 545.5, ALogP 7.77, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(O)c(-c3ccccc3)s2)cc1
InChIKey: YQAKORGQQCUKEJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of 5-lipoxygenase (5-lo) in human whole blood (HWBL)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 283.35, ALogP 4.19, HBA 4, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): NCC1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIKey: OWDSSIDYHAEOHU-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 316.45, ALogP 2.26, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](CCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](CCc2ccccc2)N1Cc1ccccc1
InChIKey: LCUWRKGCTXXCBV-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 534.7, ALogP 5.85, HBA 3, HBD 2, PSA 64.01, QED 0.27
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1cccc(Cl)c1
InChIKey: DVKQEXDLGAQOLQ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.78, ALogP 2.5, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): CC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: CJYJOFHMOJCKDH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Evaluated for inhibition of thymidylate synthase (TS) from Lactobacillus casei
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.49, ALogP 1.59, HBA 8, HBD 6, PSA 187.76, QED 0.32
Compound (SMILES): Cc1c(CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(O)c12
InChIKey: MVGRHDQQJXAAAZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Evaluated for inhibition of thymidylate synthase (TS) from Lactobacillus casei
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 453.46, ALogP 1.45, HBA 8, HBD 5, PSA 188.62, QED 0.32
Compound (SMILES): Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1C
InChIKey: JOOVAPAEQVWZMH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.47, ALogP 7.26, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: PNEMWQVQIVXXIX-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 374.37, ALogP 1.63, HBA 6, HBD 0, PSA 101.06, QED 0.6
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XYVDRLPWUBVVHJ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 361.33, ALogP 1.75, HBA 6, HBD 0, PSA 117.9, QED 0.46
Compound (SMILES): Cc1c(CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12
InChIKey: VZPGIYJALNDTGL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Evaluated for inhibition of thymidylate synthase (TS) from Lactobacillus casei
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 452.47, ALogP 1.33, HBA 8, HBD 5, PSA 194.41, QED 0.32
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(=O)(=O)N3C(=O)CN(c4ccccc4)C3=O)cc2)CC1
InChIKey: UCEDOYMXRBWHTD-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.5, ALogP 1.23, HBA 6, HBD 0, PSA 98.31, QED 0.66
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIKey: YWOITRAWXNSFNB-FETINEJHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro Growth factor receptor bound protein 2-binding affinity in in surface plasmon resonance (SPR) method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 746.8, ALogP 3.81, HBA 6, HBD 7, PSA 225.22, QED 0.12
Compound (SMILES): O=C1CN(c2cccc(Cl)c2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FOOMDLMKDLSIIG-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): Cc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1F
InChIKey: JJBGHSVXZJULGS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 535.43, ALogP 7.09, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: BWTNDBKCQZCMSA-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 374.37, ALogP 1.63, HBA 6, HBD 0, PSA 101.06, QED 0.6
Compound (SMILES): Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1
InChIKey: HQRSMNLSFMUJPL-KOSHJBKYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.53, ALogP 3.07, HBA 5, HBD 3, PSA 91.48, QED 0.64
Compound (SMILES): NCCC1CCN(C(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1
InChIKey: GQDOZDXWIPGDGI-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 330.47, ALogP 2.65, HBA 3, HBD 2, PSA 66.56, QED 0.87
Compound (SMILES): NCCN1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: ODAGWGUCKWUZTJ-APWZRJJASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 367.44, ALogP 1.41, HBA 4, HBD 2, PSA 69.8, QED 0.83
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: YDCSNPSSWBJJIR-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 341.35, ALogP 1.72, HBA 5, HBD 0, PSA 98.55, QED 0.79
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: PIMOKRKXBVBGIP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.29, ALogP 2.61, HBA 5, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): CCC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GOKSNIJPDRLOBQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Evaluated for inhibition of thymidylate synthase (TS) from Lactobacillus casei
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.51, ALogP 1.98, HBA 8, HBD 6, PSA 187.76, QED 0.3
Compound (SMILES): CCc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: AUMYXTAXBSCUHF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.47, ALogP 7.21, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): O=C(NC1CCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: JQRGZCIIOMPAEJ-KDOFPFPSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.4, ALogP 2.18, HBA 3, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): O=C(N1CCNCC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: XSIRNWJXBZIYEQ-PBHICJAKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 324.37, ALogP 1.74, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): NCC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)C1
InChIKey: MBGKVLLSSVDNHB-CCFGZORBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.4, ALogP 2.12, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): NC1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: JBVFPTKZYNRPII-KDOFPFPSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 338.4, ALogP 2.26, HBA 3, HBD 2, PSA 66.56, QED 0.89
Compound (SMILES): NCC(=O)N1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: UKMOUADRKGHLMZ-BEFAXECRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 in transfected CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.42, ALogP 0.94, HBA 4, HBD 2, PSA 86.87, QED 0.81
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)c1ccccc1
InChIKey: VWXDKWVRNDPMQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 279.36, ALogP 1.71, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCCCCc2c[nH]cn2)cc1
InChIKey: HVQSECFLCQMRKL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.36, ALogP 1.62, HBA 5, HBD 2, PSA 117.99, QED 0.43
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(F)(F)F
InChIKey: ZQLAFHIZSGRMFQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 572.3, ALogP 7.95, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(F)(F)F
InChIKey: JDRGNQNBSJTBJC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 571.41, ALogP 7.66, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): O=C(OCN1C(=O)CN(c2ccccc2)C1=O)c1ccccc1
InChIKey: DBUSSFMCXNDYLA-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.31, ALogP 2.27, HBA 4, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1Cl
InChIKey: VHSPKQAESIGBIC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 565.91, ALogP 7.86, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): CCc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: BEKZFLGSXUYIRN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 545.49, ALogP 7.52, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): CCCc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: JOFBQRKQTBTBFH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 545.49, ALogP 7.6, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)Cc1ccccc1
InChIKey: QLRDNMBHKRTEQO-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 1.99, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: UAIKGTSARXEXRE-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(Cl)c2Cl)c1)C(F)(F)F
InChIKey: OFAIRANJAQCWOZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 572.3, ALogP 7.95, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): COC(=O)Cc1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: LOQFKRHVSLFGHY-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 388.4, ALogP 1.56, HBA 6, HBD 0, PSA 101.06, QED 0.57
Compound (SMILES): Cc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: RJFQDJXPOVZIQX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.47, ALogP 7.26, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIKey: PDSWCSUPOLTKHI-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.84, ALogP 2.46, HBA 5, HBD 1, PSA 103.86, QED 0.78
Compound (SMILES): Cc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(C)c(C)c3)C2=O)cc1C
InChIKey: RHYKGYBIOCNWTQ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.45, ALogP 3.08, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): CCCC[n+]1cccc2c1CCC1CCC(O)CC21
InChIKey: FVGWACKJRIODEP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 260.4, ALogP 2.97, HBA 1, HBD 1, PSA 24.11, QED 0.83
Compound (SMILES): CCC[n+]1cccc2c1CCC1CCC(O)CC21
InChIKey: ZXASUIFTYKJPOW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): O=C1CN(c2ccc(Oc3ccccc3)cc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LWUMMNLZZYPGQS-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 442.88, ALogP 4.29, HBA 5, HBD 0, PSA 83.99, QED 0.55
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cc(F)cc(F)c2)c1)C(F)(F)F
InChIKey: NIJGBWORBOKMSG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.39, ALogP 6.92, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: PYGHQXYPUQRTOG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 548.41, ALogP 6.55, HBA 6, HBD 1, PSA 85.07, QED 0.17
Compound (SMILES): Cc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1C
InChIKey: FZZIIAUJWUWYCF-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 378.84, ALogP 3.11, HBA 4, HBD 0, PSA 74.76, QED 0.77
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3C#N)cc2)c2c(N)ncnc21
InChIKey: VKCVHBODVYGOIW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 369.43, ALogP 4.93, HBA 6, HBD 1, PSA 89.75, QED 0.55
Compound (SMILES): NC[C@@H]1CCC[C@H](CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1
InChIKey: DAMXHAMKVXERLM-QEGDFHJFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human sst3 receptor expressed in CHO-K1 cells
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 539.72, ALogP 4.73, HBA 3, HBD 4, PSA 103.25, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-WXZPQSMWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human sst3 receptor expressed in CHO-K1 cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 1637.91
Compound (SMILES): NCCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: XSTKTMFJIRQIMS-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human sst3 receptor expressed in CHO-K1 cells
Measurement: Ki = 5686 nM (pChEMBL 5.25)
Descriptors: MW 485.63, ALogP 3.7, HBA 3, HBD 4, PSA 103.25, QED 0.37
Compound (SMILES): CN1CCN(C(=O)c2ccc(N3CC(=O)N(S(=O)(=O)c4ccc(Cl)cc4)C3=O)cc2)CC1
InChIKey: FPCATIWUNJFGBZ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.94, ALogP 1.89, HBA 6, HBD 0, PSA 98.31, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)CN(c3ccc(C)c(C)c3)C2=O)cc1OC
InChIKey: KLKUYQFIUYGVGO-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.44, ALogP 2.48, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: SKWSXDUHUVMPBT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 586.69, ALogP 4.44, HBA 7, HBD 0, PSA 98.49, QED 0.3
Compound (SMILES): O=C1CN(c2ccc(Cl)c(Cl)c2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LGVJLYPIQFOJHK-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 419.67, ALogP 3.8, HBA 4, HBD 0, PSA 74.76, QED 0.71
Compound (SMILES): O=C1CN(c2ccccn2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PDGAULHTLZNEKY-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 351.77, ALogP 1.89, HBA 5, HBD 0, PSA 87.65, QED 0.79
Compound (SMILES): O=C1CN(C2CCCCC2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XSFFLANEUWQFRE-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 356.83, ALogP 2.63, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3[N+](=O)[O-])cc2)c2c(N)ncnc21
InChIKey: PWEMILVNKQAISL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.42, ALogP 4.96, HBA 7, HBD 1, PSA 109.1, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3O)cc1)cn2C1CCCC1
InChIKey: LYBNLOMPRHYDRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.46, ALogP 5.29, HBA 6, HBD 2, PSA 86.19, QED 0.5
Compound (SMILES): COc1ccccc1Oc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1
InChIKey: QHGOOYBPYMDOFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.48, ALogP 5.6, HBA 6, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(C)(C)C
InChIKey: VGAVLLKXJGUABN-MRBLKTHGSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV-2 protease
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 659.87, ALogP 4.55, HBA 6, HBD 5, PSA 149.52, QED 0.15
Compound (SMILES): CCCc1sc(-c2ccccc2)nc1OC(=O)OCC
InChIKey: FTMXZMODWYYZNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of 5-lipoxygenase (5-lo) in human whole blood (HWBL)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.37, ALogP 4.3, HBA 5, HBD 0, PSA 48.42, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CO)s2)CC1
InChIKey: DGESRLVPERSCQG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor expressed in COS cells membranes
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 318.44, ALogP 2.57, HBA 5, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): COc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1OC
InChIKey: CTBXZCFKSILVBC-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.84, ALogP 2.51, HBA 6, HBD 0, PSA 93.22, QED 0.7
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F
InChIKey: PAYVDVGQXAVUIO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 557.51, ALogP 7.52, HBA 4, HBD 1, PSA 41.93, QED 0.26
Compound (SMILES): O=C1CN(c2ccccc2Cl)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GAFVUWYICCYVDN-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(CCCCc1c[nH]cn1)CCCCn1ccnc1
InChIKey: HGLJXDYMVSBVAQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.98, ALogP 3.75, HBA 5, HBD 1, PSA 83.88, QED 0.44