lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2[nH]c(CC3CC3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: HMWKSGDIIAYAEQ-ZJUUUORDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 285.35, ALogP 1.54, HBA 4, HBD 1, PSA 64.59, QED 0.9
Compound (SMILES): CN1C(=O)c2c(nc(CC3CC3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PINUUICKORXFAF-SJORKVTESA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 375.48, ALogP 3.07, HBA 5, HBD 0, PSA 53.73, QED 0.83
Compound (SMILES): CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FULAPETWGIGNMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.41, ALogP 2.56, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): COC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIKey: BXLMSRCAQQNRNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 296.34, ALogP 1.78, HBA 5, HBD 0, PSA 69.67, QED 0.8
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1c(Cl)cccc1Cl
InChIKey: LUIHWONNADEXHA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 476.36, ALogP 6.26, HBA 3, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1cc(Cl)ccc1Cl
InChIKey: MZJXDFWOXJVHMX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.36, ALogP 6.26, HBA 3, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): CSc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: GHIXXYCLZLTCLC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.57, ALogP 5.67, HBA 4, HBD 1, PSA 54.34, QED 0.41
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: OSVCIFHGTRHZMX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5-H) Vasopressin from V1a receptor from rat liver membranes.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 437.5, ALogP 4.96, HBA 4, HBD 1, PSA 63.57, QED 0.49
Compound (SMILES): CN(CC(CCN1CCC(n2ccnc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: JCIUNIFVMIPOCX-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 485.46, ALogP 5.77, HBA 4, HBD 0, PSA 41.37, QED 0.41
Compound (SMILES): CCCCCCOc1nsnc1C1=CCCN(C)C1C
InChIKey: AAALWAVFSMSWAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]pirenzepine in rat cerebral cortical membranes
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 295.45, ALogP 3.6, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCC)C1CCc2c(ccc(F)c2N)C1
InChIKey: GBMSGSHLNWAQNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 264.39, ALogP 3.39, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: AQSIXLYSCABSLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.69, ALogP 0.95, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): Nc1c(F)cc(S(N)(=O)=O)cc1Br
InChIKey: GKYQTYGVQVABPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 269.09, ALogP 0.82, HBA 3, HBD 2, PSA 86.18, QED 0.74
Compound (SMILES): Nc1c(F)cc(S(N)(=O)=O)cc1Cl
InChIKey: XFMRTCFRRBAJHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 224.64, ALogP 0.71, HBA 3, HBD 2, PSA 86.18, QED 0.69
Compound (SMILES): CC(=O)Oc1ccc2oc(=O)c(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: HUKWMRCBZHNOKW-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was determined as log 1/IC50
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 324.29, ALogP 3.11, HBA 6, HBD 0, PSA 74.97, QED 0.41
Compound (SMILES): Cc1nc2c([nH]1)C(=O)N(C(C)C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: LOCOQGVRXFGBPP-ZJUUUORDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 273.34, ALogP 1.68, HBA 4, HBD 1, PSA 64.59, QED 0.85
Compound (SMILES): CCCCCCOc1nsnc1C1=CC2(C)CCCCC2(C)N(C)C1
InChIKey: XRCZXVLJAJAWHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]pirenzepine in rat cerebral cortical membranes
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 363.57, ALogP 5.17, HBA 5, HBD 0, PSA 38.25, QED 0.63
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: NDXFHBBFUCQHAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 425.64, ALogP 6.01, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): CCOc1nsnc1C1=CCC(C)N(C)C1
InChIKey: QVWFMJQZDNOHFC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]pirenzepine in rat cerebral cortical membranes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 239.34, ALogP 2.04, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CCCCCOc1nsnc1C1=CCC(C)N(C)C1
InChIKey: DYCZTUCBGVQCNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]pirenzepine in rat cerebral cortical membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 281.43, ALogP 3.21, HBA 5, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG expressed in mammalian cells
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)C
InChIKey: JYCRZVGDFQMBST-NPGWBMRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 569.7, ALogP 2.32, HBA 6, HBD 5, PSA 163.09, QED 0.22
Compound (SMILES): CNC(=O)N(CC(C)C)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: KGHZDRBKSVQHQS-NTZARQNWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 541.65, ALogP 1.54, HBA 6, HBD 5, PSA 163.09, QED 0.24
Compound (SMILES): CCNCCNC(=O)[C@H](CCN)NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1
InChIKey: VINIMSQKYFYWAG-HEVIKAOCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 771.74, ALogP 5.16, HBA 7, HBD 6, PSA 145.55, QED 0.08
Compound (SMILES): O=c1oc(-c2ccc(O)c(O)c2)cc2cc(O)cc(O)c12
InChIKey: NHFGEHLUROYMEB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CC(C)=CCC/C(C)=C/CCN(C)CCOP(=O)(O)OP(=O)(O)O
InChIKey: UJQJOPPVQKRHHI-NTEUORMPSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase).
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 385.33, ALogP 3.23, HBA 5, HBD 3, PSA 116.53, QED 0.35
Compound (SMILES): COc1nsnc1C1=CC(C)CN(C)C1
InChIKey: PMGWLDDQQPTQEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]pirenzepine in rat cerebral cortical membranes
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 225.32, ALogP 1.51, HBA 5, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): CCCCCCOc1nsnc1C1=CC(C)CN(C)C1
InChIKey: PXJUJZKBIRICTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]pirenzepine in rat cerebral cortical membranes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.45, ALogP 3.46, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(CCCCC12CCCc4cccc(c41)NC2=O)C3
InChIKey: HIERSXGFUPMUMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 429.56, ALogP 4.93, HBA 3, HBD 2, PSA 57.36, QED 0.55
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCc2c([nH]c4ccccc24)C1)CCC3
InChIKey: FDHWGBQQOFQIKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 399.54, ALogP 4.92, HBA 2, HBD 2, PSA 48.13, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: SEXKJERBKVAFLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.61, ALogP 4.04, HBA 6, HBD 0, PSA 73.64, QED 0.66
Compound (SMILES): CCC#CCCOc1nsnc1C1=CCC(C)N(C)C1
InChIKey: WSGWLVRZLSQAQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]pirenzepine in rat cerebral cortical membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 291.42, ALogP 2.83, HBA 5, HBD 0, PSA 38.25, QED 0.63
Compound (SMILES): CCCOc1nsnc1C1=CC(C)CN(C)C1
InChIKey: DPTQXCDOSIYNAE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]pirenzepine in rat cerebral cortical membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 253.37, ALogP 2.29, HBA 5, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCCC(Cc4ccccc4)C(=O)N32)C1O
InChIKey: PRGUFBXCVABQKF-KRPZRDOVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro ability to inhibit the activity of human alpha Thrombin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.55, ALogP 1.18, HBA 4, HBD 4, PSA 122.75, QED 0.42
Compound (SMILES): Cc1ccc(C2=CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC2)cc1
InChIKey: RECHTWDQRNLGLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 400.57, ALogP 5.48, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CCOc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: CXFWNCNJNGMYQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.43, ALogP 3.78, HBA 5, HBD 0, PSA 73.58, QED 0.68
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@H](CC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)Cc1ccccc1
InChIKey: XERRRCCSSSNXRN-WHRDDILTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV protease
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 764.96, ALogP 6.48, HBA 7, HBD 5, PSA 155.09, QED 0.07
Compound (SMILES): O=C(N[C@H](CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NS(=O)(=O)c1ccccn1)Cc1ccccc1)c1ccccc1NS(=O)(=O)c1ccccn1
InChIKey: PFZKTRAEWBCIIG-IUNOAQLMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV protease
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 818.98, ALogP 5.6, HBA 9, HBD 5, PSA 196.55, QED 0.07
Compound (SMILES): CC(=O)NCc1nc2cc(NCc3ccccc3OCc3ccccc3)ccc2[nH]1
InChIKey: JYOOQEUPVSBWLO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration was determined against murine gelatinase B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.48, ALogP 4.39, HBA 4, HBD 3, PSA 79.04, QED 0.41
Compound (SMILES): CNC(=O)Cn1c2c(c3ccccc31)CCN(CCCCC13CCCc4cccc(c41)NC3=O)C2
InChIKey: WTHVGNDEIMLIHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.62, ALogP 4.14, HBA 4, HBD 2, PSA 66.37, QED 0.51
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1
InChIKey: OFTJLQGRWRVUFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 439.62, ALogP 5.59, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): CN(C)C(=O)Cn1c2c(c3ccccc31)CCN(CCCCC13CCCc4cccc(c41)NC3=O)C2
InChIKey: PLMVUIYPVWTUCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 484.64, ALogP 4.48, HBA 4, HBD 1, PSA 57.58, QED 0.5
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CC=C(c2ccc(F)cc2)CC1)CCC3
InChIKey: WFTIQBHOHOELTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 404.53, ALogP 5.31, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CC12CCC3C(C(=O)C=C4C=CCCC43C)C1CCC2=O
InChIKey: VHDOTNMSJDQVEE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCOC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIKey: QQKFNDLMJLWTNI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 310.37, ALogP 2.17, HBA 5, HBD 0, PSA 69.67, QED 0.8
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: OFRZXTVGKKZWSO-UXHICEINSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.51, ALogP 3.7, HBA 5, HBD 0, PSA 53.73, QED 0.66
Compound (SMILES): CN1C(=O)c2[nH]c(-c3ccccc3)nc2N2CC3(CCCC3)N=C12
InChIKey: MDWHOEPXMJUVCL-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.65, HBA 4, HBD 1, PSA 64.59, QED 0.88
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: HGEYJZMMUGWEOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 346.47, ALogP 4.99, HBA 2, HBD 2, PSA 39.26, QED 0.62
Compound (SMILES): COCn1c2c(c3ccccc31)CCN(CCCCC13CCCc4cccc(c41)NC3=O)C2
InChIKey: CRRKLNGYPLRVMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 443.59, ALogP 5, HBA 4, HBD 1, PSA 46.5, QED 0.52
Compound (SMILES): CC(=O)n1c2c(c3ccccc31)CCN(CCCCC13CCCc4cccc(c41)NC3=O)C2
InChIKey: FNLVSYVCTGWSJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 441.58, ALogP 5.06, HBA 4, HBD 1, PSA 54.34, QED 0.56
Compound (SMILES): COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2(S(=O)(=O)c3ccccc3)CCCC2)C(=O)O)cc1
InChIKey: ASYDYYRPDBLCFU-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 537.63, ALogP 4.27, HBA 6, HBD 2, PSA 119, QED 0.4
Compound (SMILES): C1=CCN(C2(c3ccccc3)CCCCC2)CC1
InChIKey: LAGQRENRTSANDN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]- TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 241.38, ALogP 4.11, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)N1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: YNLIOWZCZIJVMD-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 518.49, ALogP 4.19, HBA 5, HBD 0, PSA 45.25, QED 0.55
Compound (SMILES): O=C(c1ccccc1)N1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RMEQQVAFUFTJKY-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 488.46, ALogP 4.18, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): NC(=O)Cn1c2c(c3ccccc31)CCN(CCCCC13CCCc4cccc(c41)NC3=O)C2
InChIKey: AHSIQWQCEDJFRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 456.59, ALogP 3.88, HBA 4, HBD 2, PSA 80.36, QED 0.53
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIKey: XHJNHSYVMPSXGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 430.59, ALogP 5.01, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BXPSHOXUOUAVOO-DTLZHJRJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration against mouse Melanocortin 1 receptor
Measurement: EC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1421.5
Compound (SMILES): C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BXPSHOXUOUAVOO-XLFZXRFMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration against mouse Melanocortin 1 receptor
Measurement: EC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 1421.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCCN
InChIKey: YIYYFXDXKAFEEU-LQJZCPKCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 774.77, ALogP 5.92, HBA 7, HBD 5, PSA 133.52, QED 0.1
Compound (SMILES): N[C@H]1C2CCC1c1c2cccc1C(F)(F)F
InChIKey: HHIJEPNAHYLKPE-AYVLWNQUSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of Phenylethylamine N-Methyltransferase (PNMT) using radiochemical assay
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 227.23, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Cl)cc1
InChIKey: HAIYBTADHPWSDZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.96, ALogP 5.23, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): COC(=O)c1cccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)c1
InChIKey: DCPKVHZIEYFPMX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.55, ALogP 4.36, HBA 5, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Oc1ccc2ccc3[nH]c4c(-c5ccccc5)cccc4c3c2c1
InChIKey: HSIDWRRUWKYLPW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 309.37, ALogP 5.85, HBA 1, HBD 2, PSA 36.02, QED 0.4
Compound (SMILES): CCc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: XYWPZLZWKITLIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.43, ALogP 3.94, HBA 4, HBD 0, PSA 64.35, QED 0.71
Compound (SMILES): COc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: OIHJIUCRCIYZJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.4, ALogP 3.39, HBA 5, HBD 0, PSA 73.58, QED 0.72
Compound (SMILES): CC(C)Oc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: ZCPKXKQZCABKRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.45, ALogP 4.16, HBA 5, HBD 0, PSA 73.58, QED 0.66
Compound (SMILES): CCCCCCc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: FXLGLJSHRHJAED-MOPGFXCFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.55, ALogP 4.24, HBA 5, HBD 0, PSA 53.73, QED 0.65
Compound (SMILES): CN(CC(CCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: FSVMBYSTSUIRJD-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 551.52, ALogP 6.63, HBA 5, HBD 1, PSA 61.6, QED 0.27
Compound (SMILES): NC(=O)C1(c2ccccc2)CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIKey: VFVJSSWUYPHDQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 431.58, ALogP 3.9, HBA 3, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(F)cc1
InChIKey: MCBLVXIQNPHAMG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 398.5, ALogP 4.71, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccnc(C(N)=O)c3)cc2)c1
InChIKey: VSHBEBIVNLJTGI-OWOJBTEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 415.45, ALogP 2.28, HBA 5, HBD 5, PSA 155.18, QED 0.3
Compound (SMILES): FC(F)(F)c1cccc(C2(N3CC=CCC3)CCCCC2)c1
InChIKey: JQKUSTCXZKCEAV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]- TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 309.38, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccc(C(N)=O)cc3)cc2)c1
InChIKey: VTMNQCDKDGOLDD-OWOJBTEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.47, ALogP 2.89, HBA 4, HBD 5, PSA 142.29, QED 0.3
Compound (SMILES): Cc1cccc(C2(N3CC=CCC3)CCCCC2)c1
InChIKey: MRINYGXKMYUSDQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]- TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 255.4, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Fc1cccc(C2(N3CC=CCC3)CCCCC2)c1
InChIKey: GUHSEZLQXLSVIM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Ability to displace [3H]- TCP from PCP receptor in tissue homogenate preparation of fresh whole rat brain minus cerebellum.
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 259.37, ALogP 4.25, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2C#N)C(=O)O)cc1
InChIKey: UTRBTIFHRKMFMU-UPVQGACJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 499.57, ALogP 4.02, HBA 6, HBD 2, PSA 111.89, QED 0.46
Compound (SMILES): NCc1nc2ccccc2[nH]1
InChIKey: UCOSRTUSVXHIMK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 147.18, ALogP 1.02, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XEZOOYRFZJZPBS-UOCTVQLESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration against mouse Melanocortin 1 receptor
Measurement: EC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1421.5
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XEZOOYRFZJZPBS-AGAQULSSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration against mouse Melanocortin 1 receptor
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1421.5
Compound (SMILES): CCCc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: HZACXQZYXUGJMZ-CVEARBPZSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 363.47, ALogP 3.07, HBA 5, HBD 0, PSA 53.73, QED 0.84
Compound (SMILES): CC(=O)Nc1nc(C)cs1
InChIKey: DPDJXTANWGNJOE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 156.21, ALogP 1.41, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): CN(CC(CCN1CCC(n2c(O)nc3ccccc32)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: FPXIRXAXVYUYRD-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 537.49, ALogP 6.24, HBA 5, HBD 1, PSA 61.6, QED 0.29
Compound (SMILES): Cc1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIKey: VESWLSZJWPMIJT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.54, ALogP 4.88, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): NCc1nc2cc(NC(=O)/C=C/c3cccnc3)ccc2[nH]1
InChIKey: WAPNSMQJTRIQBA-ZZXKWVIFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration was determined against murine gelatinase B
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 293.33, ALogP 2.07, HBA 4, HBD 3, PSA 96.69, QED 0.64
Compound (SMILES): NCc1nc2cc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)ccc2[nH]1
InChIKey: XNORTXRTROLXIU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration was determined against murine gelatinase B
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 370.41, ALogP 3.5, HBA 4, HBD 3, PSA 100.87, QED 0.47
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccccn3)s2)c1
InChIKey: ISQVFVSYFBMAFK-ONEGZZNKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 378.46, ALogP 3.24, HBA 5, HBD 4, PSA 112.09, QED 0.39
Compound (SMILES): CN1C(=O)c2[nH]c(CN3CCCC3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: OPORXTWXPPKPQU-MNOVXSKESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.39, ALogP 1.19, HBA 5, HBD 1, PSA 67.83, QED 0.89
Compound (SMILES): CN(C)Cc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: WZMCNGMZEUXKFK-BDAKNGLRSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.36, ALogP 0.65, HBA 5, HBD 1, PSA 67.83, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-PMERELPUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of specific binding of [3H]mepyramine to Histamine 1 receptors in guinea-pig
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): COc1nsnc1C1=C(C)CCN(C)C1
InChIKey: YJXBAFAAZNWUGG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]pirenzepine in rat cerebral cortical membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 225.32, ALogP 1.66, HBA 5, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): CCCOc1nsnc1C1=CCCN(C)C1
InChIKey: VGRPVZDIAOGCMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]oxotremorine-M in rat brain membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 239.34, ALogP 2.05, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](c2ccccc2)[C@H](C)C(=O)O)cc1
InChIKey: CMNGXYDMBZROEM-CYFREDJKSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Antagonism against A-2 induced contraction of aortic rings of rabbit.
Measurement: Kd = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 427.55, ALogP 5.51, HBA 4, HBD 1, PSA 68.01, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: BLQXIDSIUQQUFD-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 524.51, ALogP 3.73, HBA 5, HBD 0, PSA 53.09, QED 0.55
Compound (SMILES): O=C(CC1CC1)N1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: HUBWIIWJNKXHQV-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 466.45, ALogP 3.67, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2)C(=O)O)cc1
InChIKey: CRLQMBSOODURJR-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 474.56, ALogP 4.15, HBA 5, HBD 2, PSA 88.1, QED 0.48
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: XAEUEMYHIFFMBB-OWOJBTEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.52, ALogP 2.43, HBA 5, HBD 5, PSA 159.36, QED 0.28
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1cccc(OC(F)(F)F)c1
InChIKey: ZWNIIAVALSJQOE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 464.51, ALogP 5.47, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIKey: CXOXHMZGEKVPMT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.37, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)N(Cc1ccccc1)Cc1ccccc1-2
InChIKey: GTBVKXCHOZCHEY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.47, ALogP 4.25, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CN1C(=O)c2c(nc(CN3CCCC3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: VVHWWBPMHPKVKI-MSOLQXFVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.52, ALogP 2.71, HBA 6, HBD 0, PSA 56.97, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)N(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C1CCCCC1
InChIKey: UYONULFSYJUZNL-ZTURCVLQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 630.79, ALogP 3.44, HBA 6, HBD 5, PSA 166.75, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-SSEXGKCCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of specific binding of [3H]mepyramine to Histamine 1 receptors in guinea-pig
Measurement: Kd = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-BYAJYZPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibitory activity against HIV-1 protease
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)CC(C[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)[N+](=O)[O-]
InChIKey: OATDOQKMYUXABX-MZCWGEOOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV protease
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 793.96, ALogP 6.77, HBA 8, HBD 4, PSA 178, QED 0.05
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1Cl
InChIKey: HGUAVYAPBJPMFL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.96, ALogP 5.23, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1F
InChIKey: UIYHLSJAKSHEAX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.5, ALogP 4.71, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCCCCCOc1nsnc1C1=C(C)CCN(C)C1
InChIKey: NRCRSNGJOLOBPR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]pirenzepine in rat cerebral cortical membranes
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 295.45, ALogP 3.61, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCN(c2ccccc2Cl)CC1)CCC3
InChIKey: PNXIHURFBJSGLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalian cells using [3H]5-CT as radioligand
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 423.99, ALogP 4.86, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): C=CCCCOc1nsnc1C1=CCC(C)N(C)C1
InChIKey: GJLTWMHQWZYFCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]pirenzepine in rat cerebral cortical membranes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 279.41, ALogP 2.99, HBA 5, HBD 0, PSA 38.25, QED 0.59
Compound (SMILES): CCCCOc1nsnc1C1=CCC(C)N(C)C1
InChIKey: YGJVFXOACAMRAX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the displacement of [3H]pirenzepine in rat cerebral cortical membranes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 267.4, ALogP 2.82, HBA 5, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): C=C(c1ccc(Sc2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1
InChIKey: VBBBAIRVFNYIBU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 407.62, ALogP 6.9, HBA 3, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): NCc1nc2cc(NC(=O)/C=C/c3c(F)cccc3F)ccc2[nH]1
InChIKey: WUYQZLCOPIAVCU-FNORWQNLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Mus musculus
UniProt: P41245
Assay: Inhibitory concentration was determined against murine gelatinase B
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 328.32, ALogP 2.95, HBA 3, HBD 3, PSA 83.8, QED 0.64