lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: KLCDGLISRKLICJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Tested on transfected cell membranes selectively expressing human 5-hydroxytryptamine 2C receptor using [3H]mesulergine
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.41, ALogP 3.95, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccccc2I)CC1
InChIKey: JREBTSVEMYTHEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Tested on transfected cell membranes selectively expressing human 5-hydroxytryptamine 2C receptor using [3H]mesulergine
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 437.3, ALogP 4.57, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: HXTGXYRHXAGCFP-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 373.47, ALogP 3.83, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2ccc(I)cc2)CC1
InChIKey: CHWGPAKCKQJKJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Tested on transfected cell membranes selectively expressing human 5-hydroxytryptamine 2C receptor using [3H]mesulergine
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 437.3, ALogP 4.57, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.O=C(O)CCC(=O)O
InChIKey: LLDWLPRYLVPDTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(NO)c1ccccc1O
InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 153.14, ALogP 0.51, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): COc1cc(Br)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1OC
InChIKey: SZYKUFQJFLQMPU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]-spiperone binding in rat striatal membranes in vitro.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.35, ALogP 3.86, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RLOWWIPAZLWNRL-MLYMZAKTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 711.57, ALogP 7.35, HBA 6, HBD 0, PSA 57.61, QED 0.13
Compound (SMILES): COC(=O)c1ccc(CCC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)cc1
InChIKey: CATBJIHGLQLCIT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 567.54, ALogP 4.79, HBA 8, HBD 1, PSA 119.44, QED 0.14
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(C(=O)N(C)c2ccccc2Oc2ccccc2C(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIKey: BLVDTYXRFJFTEH-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Evaluated for the binding affinity towards vasopressin (V2) receptor in rat kidney membrane using [3H]AVP as radioligand
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 620.75, ALogP 7, HBA 6, HBD 1, PSA 95.33, QED 0.23
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
InChIKey: XJLATMLVMSFZBN-VYDXJSESSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF using N-formylated peptide as substrate in presence of NAD+ by formate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.51, ALogP 1.2, HBA 5, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BZWOCMMJHXYQGW-JVFAEYSFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 662.5, ALogP 8.55, HBA 5, HBD 0, PSA 37.3, QED 0.12
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(c2ncccn2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: VCWSHBPPIYZVOZ-IHELAITMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 664.48, ALogP 7.34, HBA 7, HBD 0, PSA 63.08, QED 0.12
Compound (SMILES): Cn1ccc(=O)n(CC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)c1=O
InChIKey: IBBWGNRWVQJYIM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 543.48, ALogP 1.93, HBA 10, HBD 1, PSA 137.14, QED 0.23
Compound (SMILES): O=CN(O)C(CCc1ccc(C(=O)O)cc1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: MJYMJQBCXIIWTG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 553.51, ALogP 4.7, HBA 7, HBD 2, PSA 130.44, QED 0.19
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccoc3C)cc2)c(OCCCCCC(=O)N2CCC(N3CCCCC3)CC2)c1
InChIKey: FWAIISKMGSSFIF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Evaluated for the binding affinity towards vasopressin (V2) receptor in rat kidney membrane using [3H]AVP as radioligand
Measurement: Ki = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 628.81, ALogP 6.84, HBA 6, HBD 1, PSA 95.33, QED 0.22
Compound (SMILES): CCCCCCc1ccc(OCc2cccc(NC(=O)CCC(=O)OC)c2)cc1OC
InChIKey: ILQSOXRPDMURNM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 427.54, ALogP 5.29, HBA 5, HBD 1, PSA 73.86, QED 0.35
Compound (SMILES): CC1(C)C(=O)NC(=O)N1CC(CS(=O)(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: JGARQZXVQXLEJV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 529.49, ALogP 2.57, HBA 7, HBD 2, PSA 133.32, QED 0.22
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NO)C2)cc1OC1CCCC1
InChIKey: OBZABHIWBRSMRC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human Phosphodiesterase 4B
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 320.35, ALogP 2.02, HBA 6, HBD 2, PSA 89.38, QED 0.64
Compound (SMILES): CCCCOc1ccc(-c2ccc(S(=O)(=O)CC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: NATAXQWJZDVABL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 517.6, ALogP 2.85, HBA 7, HBD 2, PSA 133.32, QED 0.15
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)N(O)C=O)C1=O
InChIKey: BYBOLCACCXBYNF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 513.49, ALogP 2.69, HBA 6, HBD 2, PSA 124.09, QED 0.24
Compound (SMILES): CC(c1c[nH]cn1)c1cccc2ccccc12
InChIKey: DZSQSLQSMKNVBV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Tested for its ability to antagonize epinephrine induced primary wave aggregation in human platelets at alpha-2A-adrenergic receptor sites.
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 222.29, ALogP 3.71, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CSCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: GRBBTKDQISANRY-PTXMJFOZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 601.81, ALogP 4.21, HBA 5, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN2CCN(CCC(/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: ARGUIKFIPCGABR-HOGWAELTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 783.64, ALogP 7.14, HBA 8, HBD 0, PSA 83.91, QED 0.09
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)NCC2CCCO2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FXBKCVLPAPTQEU-JSKGAOECSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 727.57, ALogP 6.64, HBA 7, HBD 1, PSA 75.63, QED 0.13
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)O
InChIKey: WTIMYTIFDDIBIP-PTKGVPPSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 580.73, ALogP 3.82, HBA 5, HBD 5, PSA 167.42, QED 0.26
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C(C)C)C(=O)O
InChIKey: IRJZUHPYCQITSB-GSNVSENNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 608.78, ALogP 4.46, HBA 5, HBD 5, PSA 167.42, QED 0.23
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)NC(Cc1c[nH]cn1)C(=O)O
InChIKey: DMUAWZXRYTUAPH-AOQHXWKCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 591.71, ALogP 2.79, HBA 5, HBD 6, PSA 172.31, QED 0.2
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCCO)cc1
InChIKey: PNTLMFABGCHLMN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.27, ALogP 2.29, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): COC(=O)C1CC(=O)N(c2cccc(COc3ccc(C(C)=O)c(F)c3)c2)C1
InChIKey: ILRORFXHZRZTBP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 20360 nM (pChEMBL 4.690000057220459)
Descriptors: MW 385.39, ALogP 3.13, HBA 5, HBD 0, PSA 72.91, QED 0.56
Compound (SMILES): COC(=O)C1CC(=O)N(c2cccc(COc3ccc(C(C)=O)c(O)c3)c2)C1
InChIKey: WYBJHNRXPYLUTQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 383.4, ALogP 2.7, HBA 6, HBD 1, PSA 93.14, QED 0.61
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(C)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BGMAFASBOCNMKL-JWHWKPFMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 600.43, ALogP 6.97, HBA 5, HBD 0, PSA 37.3, QED 0.17
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)CC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: MMRISAVXAFHOJP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 491.59, ALogP 2.4, HBA 7, HBD 2, PSA 124.09, QED 0.18
Compound (SMILES): c1ccc(-c2ccc(Nc3nnc(Cc4ccncc4)c4ccccc34)cc2)cc1
InChIKey: FWAKGUVZUVZGNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against kinase domain containing receptor (KDR/VEGFR2)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.47, ALogP 6.03, HBA 4, HBD 1, PSA 50.7, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: LKQQSXVZKCVUJP-LOQQYVSOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to the Endothelin A receptor from porcine lung membranes was evaluated
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1534.69
Compound (SMILES): CC(C)CC(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CLFPRXYAWSKZIE-UBLKFLPKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 721.7, ALogP 5.64, HBA 4, HBD 6, PSA 159.42, QED 0.11
Compound (SMILES): CC(C)CC(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)N[C@H](Cc1c(Br)[nH]c2ccccc12)C(=O)NC(Cc1c[nH]cn1)C(=O)O
InChIKey: OTCGCTBMZPFCLT-UJEUTZKLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 672.62, ALogP 3.88, HBA 5, HBD 6, PSA 172.31, QED 0.17
Compound (SMILES): CCC1Oc2cc(O)cc(C)c2N=C1c1ccc(O)c(Br)c1
InChIKey: JISYSMSPJFEHHM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 362.22, ALogP 4.46, HBA 4, HBD 2, PSA 62.05, QED 0.83
Compound (SMILES): Cc1cc(O)cc2c1N=C(c1ccc(O)c(Br)c1)C(C)O2
InChIKey: WWJZJWIIIZNMSR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 348.2, ALogP 4.07, HBA 4, HBD 2, PSA 62.05, QED 0.82
Compound (SMILES): CC1(C)Oc2cc(O)cc(O)c2N=C1c1ccc(O)c(Br)c1
InChIKey: OGSCAUAIMGNCAJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 364.19, ALogP 3.86, HBA 5, HBD 3, PSA 82.28, QED 0.72
Compound (SMILES): CCCCCCc1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1OC
InChIKey: KCPILQQRESVBSN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro for inhibition of LTB4 (leukotriene B4) production in isolated rat polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 413.51, ALogP 4.9, HBA 5, HBD 1, PSA 73.86, QED 0.3
Compound (SMILES): Oc1ccc2c(c1)CC1Oc3cc(O)ccc3N=C21
InChIKey: BBAHLFZPNXNEGK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 253.26, ALogP 2.54, HBA 4, HBD 2, PSA 62.05, QED 0.76
Compound (SMILES): CC1(C)C(=O)NC(=O)N1CC(COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: ZIOWEXJTMJYIOK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 481.43, ALogP 3.18, HBA 6, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: XDNAXXIOBHFZDQ-OOTXOBGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 632.6, ALogP 4.47, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: KGSLLTOGYJXLSK-OOTXOBGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 588.15, ALogP 4.36, HBA 4, HBD 5, PSA 143.63, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cn1c(-c2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)C(=O)c1nccs1
InChIKey: SDJCPIWSKUPZHH-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Thrombin
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 607.14, ALogP 3.31, HBA 9, HBD 5, PSA 167.88, QED 0.06
Compound (SMILES): CC12CCC(C(=O)O)=CC1=CCc1cc(Cl)ccc12
InChIKey: BWIBKWVUAHMKER-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type 2
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 274.75, ALogP 3.89, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): COc1c(C(=O)/C=C/c2ccccc2)c(O)cc2occc12
InChIKey: SPFCYLTZEFTMIM-BQYQJAHWSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition in Kv1.3 expressed in human L929 by patch clamp method
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 294.31, ALogP 4.04, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(CC1CC1)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: MWGVRZOEDWWHRG-FBNZDVNWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 602.18, ALogP 4.75, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1CCCCCC1)C(=O)O
InChIKey: CZISURJVGQTBNK-DDJHWDJXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 634.62, ALogP 4.72, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1CCCCCCC1)C(=O)O
InChIKey: HCIDUUVZRHLCAT-NRUKRLKBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 648.64, ALogP 5.11, HBA 4, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): CC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1
InChIKey: LIEZHLXUCGSNOU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.27, ALogP 2.71, HBA 5, HBD 3, PSA 82.28, QED 0.74
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1CCCCC1)C(=O)O
InChIKey: RXNODKWHGUPVTB-KXTRFFEISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 620.59, ALogP 4.33, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(CCC)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: LWHISDQELYNTOL-GXVKRBOLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 590.17, ALogP 4.75, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): C=CCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: BQRZRKOEVGKWNZ-GXVKRBOLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 632.6, ALogP 4.49, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1CCCCC1C)C(=O)O
InChIKey: PXCNPSJBSPCTDV-PGDDWDSGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 634.62, ALogP 4.72, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(CCCC)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: VPODUSBOCNZAFZ-XAWXLUDDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 604.19, ALogP 5.14, HBA 4, HBD 5, PSA 143.63, QED 0.2
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CCCC1)C(=O)O
InChIKey: ZYABEFSJBSSQOX-XBCXBMGTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 616.2, ALogP 5.14, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): CC1Oc2cc(O)ccc2N=C1c1ccc(O)cc1
InChIKey: LBUVQMLHJOQGMT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 255.27, ALogP 3, HBA 4, HBD 2, PSA 62.05, QED 0.82
Compound (SMILES): CCC1Oc2cc(O)ccc2N=C1c1ccc(O)cc1
InChIKey: FPIUXIZJGYSEDC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 269.3, ALogP 3.39, HBA 4, HBD 2, PSA 62.05, QED 0.88
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)CC)C(=O)O
InChIKey: NVFSIRGENKPESO-VVNJIHAVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 604.19, ALogP 5, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)O
InChIKey: MJDJSBBTKHWARA-JIJGDNSHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 590.17, ALogP 4.61, HBA 4, HBD 5, PSA 143.63, QED 0.25
Compound (SMILES): Oc1ccc(C2=Nc3c(O)cc(O)cc3OC2)cc1
InChIKey: VQDBCOBHKZQZJK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 257.24, ALogP 2.32, HBA 5, HBD 3, PSA 82.28, QED 0.73
Compound (SMILES): Oc1ccc2c(c1)CCC1Oc3cc(O)ccc3N=C21
InChIKey: YVCCFKDKQAZFTM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 267.28, ALogP 2.93, HBA 4, HBD 2, PSA 62.05, QED 0.77
Compound (SMILES): Oc1ccc(C2=Nc3ccc(O)cc3OC2)cc1
InChIKey: OZTZEJHIEFWILS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.25, ALogP 2.61, HBA 4, HBD 2, PSA 62.05, QED 0.81
Compound (SMILES): CC1(C)Oc2cc(O)ccc2N=C1c1ccc(O)cc1
InChIKey: LLSQLACTSVIXID-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 269.3, ALogP 3.39, HBA 4, HBD 2, PSA 62.05, QED 0.83
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: DGIVTTGQFOQCPP-UTKZUKDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding ability towards opioid receptor delta expressed in homogenates of rat brain.
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.52, ALogP 2.13, HBA 4, HBD 4, PSA 104.45, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)CNCCCc1ccccc1
InChIKey: BWGNSQHTELSYGX-GCJKJVERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding ability towards opioid receptor delta expressed in homogenates of rat brain.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 383.54, ALogP 2.61, HBA 4, HBD 4, PSA 87.38, QED 0.48
Compound (SMILES): CCCC1Oc2cc(O)ccc2N=C1c1ccc(O)cc1
InChIKey: PONNWXFCUBXOFS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards estrogen receptor alpha by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 283.33, ALogP 3.78, HBA 4, HBD 2, PSA 62.05, QED 0.9
Compound (SMILES): CN1CCN(CC#CCN2CCCC2)C1=O
InChIKey: WSUDGBJNOLZUBI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Dissociation constant for complex with muscarinic acetylcholine receptor M3 of guinea pig ileum
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 221.3, ALogP 0.45, HBA 2, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(O)c3)oc2c1
InChIKey: BWORNNDZQGOKBY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2cccc(I)c2)CC1
InChIKey: QJFCDRQWMDZIGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Tested on transfected cell membranes selectively expressing human 5-hydroxytryptamine 2C receptor using [3H]mesulergine
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 437.3, ALogP 4.57, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCc2ccccc2I)CC1
InChIKey: UGKMIYGDPWUKLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Tested on transfected cell membranes selectively expressing human 5-hydroxytryptamine 2C receptor using [3H]mesulergine
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.31, ALogP 4.42, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: CVKUMNRCIJMVAR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 8044 nM (pChEMBL 5.090000152587891)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(CC)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: DBVBCRQXSARKMK-WDJOHOQISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 597.8, ALogP 4.9, HBA 4, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: UJBPSLIPZUKIFU-XTVVAJBASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 583.77, ALogP 4.65, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCCC3CCCCC32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: GYVLRBXEOLZDJP-ZHPLTJAJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human tachykinin receptor 2
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 765.67, ALogP 8.52, HBA 6, HBD 0, PSA 57.61, QED 0.12
Compound (SMILES): COc1ccc(/N=c2\ssnc2Cl)cc1OC
InChIKey: XLGKLAWAGIZLKI-BENRWUELSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC
InChIKey: JDVPHCLYMGBZLE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.4, ALogP 3.22, HBA 9, HBD 1, PSA 105.82, QED 0.62
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: ABTPKZSVAHUDFA-YADHBBJMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the stromelysin enzyme.
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.6, ALogP 3.36, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: UDDCVNQAOBQZEZ-XAWXLUDDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 648.64, ALogP 5.1, HBA 4, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: GWMBPTBOMGCAGT-XAWXLUDDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 604.19, ALogP 5, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): COc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: LRRDBQACGOYDLN-LUAWRHEFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.75, ALogP 3.1, HBA 5, HBD 0, PSA 34.48, QED 0.78
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)NCCNS(=O)(=O)N1CCOCC1)NO
InChIKey: YALGTTXMUHXKRY-VPUSJEBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory constant against matrix metalloprotease-2
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 701.29, ALogP 1.42, HBA 8, HBD 6, PSA 195.27, QED 0.07
Compound (SMILES): O=C(O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: ZKISXIXLRWGPKA-SXOMAYOGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 492.66, ALogP 4.91, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC
InChIKey: SSXJHQZOHUYEGD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.43, ALogP 3.52, HBA 9, HBD 0, PSA 94.82, QED 0.53
Compound (SMILES): O=C1NCN(c2cccc(Cl)c2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: UGFJOKRDBOWDIA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.94, ALogP 4.52, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: HHGPYJLEJGNWJA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: WARULQPHNNRCJG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31646
Assay: Inhibitory activity against rat GABA transporter-2 (rGAT2)
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 475.59, ALogP 4.81, HBA 5, HBD 1, PSA 68.23, QED 0.42
Compound (SMILES): CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C
InChIKey: QOBGWWQAMAPULA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31646
Assay: Inhibitory activity against rat GABA transporter-2 (rGAT2)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 301.47, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1
InChIKey: CBTHKWVPSIGKMI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCNCC1
InChIKey: UPTYCYWTFGTCCG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 277.35, ALogP 0.83, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC1=CC(N)=NCC1
InChIKey: SRTDZDDEFUNXJL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The concentration required for inhibition of Inducible nitric oxide synthase in mouse
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 110.16, ALogP 0.69, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: SQVFGSDZEHNBTN-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 323.31, ALogP 2.58, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2ccccc21
InChIKey: KZKWCKFDCPVDFJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: WONGJCVMNCAMKQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.31, ALogP 2.48, HBA 6, HBD 2, PSA 148.24, QED 0.3
Compound (SMILES): O=C1c2cc(Br)ccc2-n2c1nc1ccccc1c2=O
InChIKey: INPHXCCBDRGBRF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substrate
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 327.14, ALogP 2.69, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: RERDOWROKULWDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 534.69, ALogP 4.6, HBA 5, HBD 2, PSA 101.57, QED 0.43
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(I)cc1-2
InChIKey: HLVZKTWDLVFUCG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.14, ALogP 2.13, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): COc1c(I)cc(CC2NCCc3cc(O)c(O)cc32)cc1I
InChIKey: CCQIDZRURGYWNQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity for human Platelet Thromboxane A2 / Prostaglandin (TP), by radioligand competition binding assays using [3H]-SQ 29548 as radioligand
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 537.13, ALogP 3.75, HBA 4, HBD 3, PSA 61.72, QED 0.41
Compound (SMILES): COc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1OC
InChIKey: MBPCWAWSQVINQF-AATRIKPKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 316.42, ALogP 4.6, HBA 4, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIKey: VCKKJKQZHHPPDR-LLVKDONJSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.34, ALogP 3.14, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): O=C(OCOCCN1CCCC1)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: GUMXVOWULZDTHA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 400.35, ALogP 4.81, HBA 4, HBD 0, PSA 38.77, QED 0.37
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2)c(OC)c1
InChIKey: ZRDCNUALRUCCPA-DHZHZOJOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCN(CC)CCOCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: OPZQMZXXMIXWON-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.36, ALogP 5.05, HBA 4, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): O=C(NCOCCN1CCOCC1)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: OPEGJTACJSVUFB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards muscarinic m2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.36, ALogP 3.62, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(Br)c3)c2c1C
InChIKey: FCNOOCZWZIUGIT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.19, ALogP 4.08, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(Br)cc32)n1
InChIKey: GTCLUWHIGIAUGO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 290.12, ALogP 2.83, HBA 4, HBD 2, PSA 72.03, QED 0.62
Compound (SMILES): O=c1c(Cl)c(-c2ccccc2)oc2ccccc12
InChIKey: FHXDSQYFCFWKAW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.69, ALogP 4.11, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): COc1ccc2oc(C#Cc3ccccc3)c(O)c(=O)c2c1
InChIKey: ZRCYLWWPMYXQSY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 292.29, ALogP 2.91, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): O=C1C=CC(=O)N1c1ccccc1
InChIKey: HIDBROSJWZYGSZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 173.17, ALogP 1.12, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C(C)(C)C
InChIKey: BLEJDTRDMNNODF-WYMLVPIESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 324.42, ALogP 5.25, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(CCCSc1ccc(Cl)c(Cl)c1)NC1(C(=O)NO)Cc2ccccc2C1
InChIKey: LMNYCZICCBTEFX-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Compound was evaluated for the inhibition constant against human phosphomannose isomerase (huPMI)
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 439.36, ALogP 4.02, HBA 4, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4C(=O)NCC(=O)O)CC3)ccc21
InChIKey: VSAPBALCKYTRRE-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 530.59, ALogP 1.03, HBA 7, HBD 4, PSA 171.47, QED 0.25
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OC)c(OC)c1
InChIKey: KPJGABLCRGWDRB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): Brc1ccccc1Nc1ncc[nH]1
InChIKey: KHNAVCNEASQADL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in CHO cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 238.09, ALogP 2.92, HBA 2, HBD 2, PSA 40.71, QED 0.84