lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
InChIKey: HIVDHOVSADNOOW-KWMCUTETSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG (unknown origin)
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 499.52, ALogP 4.93, HBA 8, HBD 0, PSA 103.99, QED 0.34
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(C3(c4ccccc4)CC3)o2)C1=O
InChIKey: IYSJAKSFBLSTEX-ACSYHNTCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG (unknown origin)
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 479.54, ALogP 5.33, HBA 6, HBD 0, PSA 85.53, QED 0.36
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(-c3ccc([C@H]4CC[C@H](C(=O)O)CC4)cc3)nc(C(F)(F)F)n2)cc1
InChIKey: DDAWTSCZLAACFR-GVUKDKGQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS stimulation measured after 3 hrs by HTRF assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 577.61, ALogP 5.33, HBA 6, HBD 2, PSA 119.21, QED 0.37
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)NCCCCCCC(=O)NO)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: IBHAGSBJXPUIFA-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC-5 using RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 580.69, ALogP 3.49, HBA 10, HBD 5, PSA 162.07, QED 0.12
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: SWJLISCOLSUHGG-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor assessed as Ca2+ flux by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.47, ALogP 3.43, HBA 6, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): CC1(C)Oc2nc(C(F)(F)F)nc(N)c2N=C1c1ccc2c(c1)CC[C@]21CC[C@@H](CC(=O)O)CC1
InChIKey: YFJNLPDVCDNOMJ-OJPDTXNBSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 488.51, ALogP 5.22, HBA 6, HBD 2, PSA 110.69, QED 0.61
Compound (SMILES): CC(C)Cc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2
InChIKey: JEHITPSPEWPKHP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in Huntington's disease patient derived fibroblasts assessed as reduction of mHtt level after 48 hrs by Western blot analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 433.6, ALogP 4.1, HBA 4, HBD 1, PSA 54.34, QED 0.79
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: AMWZXPSBURRZMG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in Huntington's disease patient derived fibroblasts assessed as reduction of mHtt level after 48 hrs by Western blot analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.53, ALogP 4.88, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIKey: QEPAXTJXHXPFJN-KRWDZBQOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE-mediated amyloid beta hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 0.2, HBA 5, HBD 4, PSA 127.42, QED 0.4
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCCCC3)cc2N1
InChIKey: NAQINJPIEGPLKW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)NO
InChIKey: UGGXMNLTFKYUMB-FPYGCLRLSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 389.5, ALogP 5.05, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGDFDVKDWFJQHD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 3.54, HBA 6, HBD 0, PSA 58.69, QED 0.44
Compound (SMILES): O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc(F)c21
InChIKey: JIGWWGDIEUWCOR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha4beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccc(F)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: RCCDDPHPJBBTOH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha4beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)c(F)c21
InChIKey: BKRDDYIAVADMIJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha4beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccccc2-c2c(N3CCN4CCC3CC4)ccc(F)c21
InChIKey: WITLOMKPGROHOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha4beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccc(I)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: FVYGPOGSXRAZEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha4beta2-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 466.34, ALogP 3.39, HBA 4, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): c1c2c(cc3c1OCO3)C1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): CSc1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
InChIKey: VXKCYKXMVUMKKQ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP concentration at 10'-6 M by adenylate cyclase activity based HTRF assay relative to control
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 480.68, ALogP 3.53, HBA 5, HBD 1, PSA 69.88, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: UDXLWODFRMOKRH-ZUVMSYQZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with NCOR2 using fluorogenic tetrapeptide RHKKAc as susbtrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 5.9, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): N#CCc1ccc(-c2ccc(/C=C/C(=O)NO)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: ZDEMAYQXILUXCI-QHHAFSJGSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 446.98, ALogP 6.06, HBA 3, HBD 2, PSA 73.12, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: JRDUVAUQGLWQSV-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 477.37, ALogP 4.38, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: MFEOAVQPFYZKIH-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 440.55, ALogP 4.74, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@@H](CC2CCCCC2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: RNBZJLOFSRJJMQ-RUPCYPOASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 733.95, ALogP 4.59, HBA 6, HBD 2, PSA 113.5, QED 0.23
Compound (SMILES): O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: ILECMSXDFSLYHA-XOXLXNDPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 786.03, ALogP 5.23, HBA 6, HBD 2, PSA 113.5, QED 0.22
Compound (SMILES): O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIKey: IWCGRJRLSWGIIP-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 assessed as inactivated-state block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 497.44, ALogP 3.81, HBA 9, HBD 1, PSA 112.89, QED 0.35
Compound (SMILES): O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
InChIKey: PYIJFQHNPPKBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 assessed as inactivated-state block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 413.44, ALogP 2.91, HBA 8, HBD 1, PSA 103.66, QED 0.44
Compound (SMILES): CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 221.31, ALogP 0.72, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CCNCC2)n1
InChIKey: UYXWQSZIUMRFIW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Antagonist activity at mouse histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 247.35, ALogP 1.13, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CCc1cc(N2CC[C@@H](NC)C2)nc(N)n1
InChIKey: YTSCCHQLULFXJD-SECBINFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 221.31, ALogP 0.42, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
InChIKey: HIVDHOVSADNOOW-KWMCUTETSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.52, ALogP 4.93, HBA 8, HBD 0, PSA 103.99, QED 0.34
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(C3(c4ccccc4)CC3)o2)C1=O
InChIKey: IYSJAKSFBLSTEX-ACSYHNTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 479.54, ALogP 5.33, HBA 6, HBD 0, PSA 85.53, QED 0.36
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(-c3ccc([C@H]4CC[C@H](C(=O)O)CC4)cc3)nc(C(F)(F)F)n2)cc1
InChIKey: DDAWTSCZLAACFR-GVUKDKGQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 577.61, ALogP 5.33, HBA 6, HBD 2, PSA 119.21, QED 0.37
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)NCCCCCCC(=O)NO)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: IBHAGSBJXPUIFA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC-6 using RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 580.69, ALogP 3.49, HBA 10, HBD 5, PSA 162.07, QED 0.12
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: AMWZXPSBURRZMG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.53, ALogP 4.88, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIKey: QEPAXTJXHXPFJN-KRWDZBQOSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human recombinant ACE2-mediated amyloid beta hydrolysis using Mca-Tyr-Val-Ala-Asp-Pro-Ala-Lys-(DNP)-OH as substrate after 20 mins by fluorimetry assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 0.2, HBA 5, HBD 4, PSA 127.42, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)NO
InChIKey: UGGXMNLTFKYUMB-FPYGCLRLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.5, ALogP 5.05, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGDFDVKDWFJQHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 3.54, HBA 6, HBD 0, PSA 58.69, QED 0.44
Compound (SMILES): O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc(F)c21
InChIKey: JIGWWGDIEUWCOR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha4beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccc(F)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: RCCDDPHPJBBTOH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha4beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)c(F)c21
InChIKey: BKRDDYIAVADMIJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha4beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccccc2-c2c(N3CCN4CCC3CC4)ccc(F)c21
InChIKey: WITLOMKPGROHOE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha4beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccc(I)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: FVYGPOGSXRAZEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha4beta4-nAChR (unknown origin) expressed in HEK293 cells after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.34, ALogP 3.39, HBA 4, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as inhibition of ACh-induced calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): c1c2c(cc3c1OCO3)C1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: UDXLWODFRMOKRH-ZUVMSYQZSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 5.9, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): N#CCc1ccc(-c2ccc(/C=C/C(=O)NO)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: ZDEMAYQXILUXCI-QHHAFSJGSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 446.98, ALogP 6.06, HBA 3, HBD 2, PSA 73.12, QED 0.33
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: MFEOAVQPFYZKIH-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 440.55, ALogP 4.74, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIKey: IWCGRJRLSWGIIP-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 assessed as tonic block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.44, ALogP 3.81, HBA 9, HBD 1, PSA 112.89, QED 0.35
Compound (SMILES): O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
InChIKey: PYIJFQHNPPKBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 assessed as tonic block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.44, ALogP 2.91, HBA 8, HBD 1, PSA 103.66, QED 0.44
Compound (SMILES): CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]histamine from rat histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 221.31, ALogP 0.72, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CCNCC2)n1
InChIKey: UYXWQSZIUMRFIW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 247.35, ALogP 1.13, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
InChIKey: HIVDHOVSADNOOW-KWMCUTETSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.52, ALogP 4.93, HBA 8, HBD 0, PSA 103.99, QED 0.34
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(C3(c4ccccc4)CC3)o2)C1=O
InChIKey: IYSJAKSFBLSTEX-ACSYHNTCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 479.54, ALogP 5.33, HBA 6, HBD 0, PSA 85.53, QED 0.36
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(-c3ccc([C@H]4CC[C@H](C(=O)O)CC4)cc3)nc(C(F)(F)F)n2)cc1
InChIKey: DDAWTSCZLAACFR-GVUKDKGQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 577.61, ALogP 5.33, HBA 6, HBD 2, PSA 119.21, QED 0.37
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)NCCCCCCC(=O)NO)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: IBHAGSBJXPUIFA-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC-7 using RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 580.69, ALogP 3.49, HBA 10, HBD 5, PSA 162.07, QED 0.12
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: AMWZXPSBURRZMG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.53, ALogP 4.88, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIKey: QEPAXTJXHXPFJN-KRWDZBQOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE-mediated amyloid beta hydrolysis after 5 mins by fluorimetry assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 0.2, HBA 5, HBD 4, PSA 127.42, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)NO
InChIKey: UGGXMNLTFKYUMB-FPYGCLRLSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 389.5, ALogP 5.05, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGDFDVKDWFJQHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 411.48, ALogP 3.54, HBA 6, HBD 0, PSA 58.69, QED 0.44
Compound (SMILES): O=S1(=O)c2cc(N3CCN4CCC3CC4)ccc2-c2cccc(F)c21
InChIKey: JIGWWGDIEUWCOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5-HT3 receptor expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=S1(=O)c2ccc(F)cc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: RCCDDPHPJBBTOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5-HT3 receptor expressed in HEK293 cells
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.44, ALogP 2.92, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): c1c2c(cc3c1OCO3)C1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: UDXLWODFRMOKRH-ZUVMSYQZSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 5.9, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): N#CCc1ccc(-c2ccc(/C=C/C(=O)NO)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: ZDEMAYQXILUXCI-QHHAFSJGSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 446.98, ALogP 6.06, HBA 3, HBD 2, PSA 73.12, QED 0.33
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: MFEOAVQPFYZKIH-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 by fluorescence anisotropy assay
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 440.55, ALogP 4.74, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIKey: IWCGRJRLSWGIIP-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 assessed as 10 Hz block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 497.44, ALogP 3.81, HBA 9, HBD 1, PSA 112.89, QED 0.35
Compound (SMILES): O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
InChIKey: PYIJFQHNPPKBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 assessed as 10 Hz block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.44, ALogP 2.91, HBA 8, HBD 1, PSA 103.66, QED 0.44
Compound (SMILES): CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Antagonist activity at rat histamine H4 receptor expressed in SK-N-MC cells assessed as reduction of histamine-induced inhibition of cAMP-mediated beta-galactosidase reporter gene activity treated 10 mins prior to histamine challenge by microplate reader analysis
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 221.31, ALogP 0.72, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CCNCC2)n1
InChIKey: UYXWQSZIUMRFIW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Partial agonist activity at mouse histamine H4 receptor
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 247.35, ALogP 1.13, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
InChIKey: HIVDHOVSADNOOW-KWMCUTETSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.52, ALogP 4.93, HBA 8, HBD 0, PSA 103.99, QED 0.34
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(C3(c4ccccc4)CC3)o2)C1=O
InChIKey: IYSJAKSFBLSTEX-ACSYHNTCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 479.54, ALogP 5.33, HBA 6, HBD 0, PSA 85.53, QED 0.36
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)NCCCCCCC(=O)NO)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: IBHAGSBJXPUIFA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC-8 using RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 580.69, ALogP 3.49, HBA 10, HBD 5, PSA 162.07, QED 0.12
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: AMWZXPSBURRZMG-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of FITC-GDA binding to dog GRP94 incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 4.88, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIKey: QEPAXTJXHXPFJN-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1-mediated amyloid beta hydrolysis using DNP-Pro-Cha-Gly- Cys(Me)-His-Ala- Lys(n-Me-Abz)-NH2 as substrate after 40 mins by fluorimetry assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 0.2, HBA 5, HBD 4, PSA 127.42, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)NO
InChIKey: UGGXMNLTFKYUMB-FPYGCLRLSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 389.5, ALogP 5.05, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGDFDVKDWFJQHD-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 411.48, ALogP 3.54, HBA 6, HBD 0, PSA 58.69, QED 0.44
Compound (SMILES): c1c2c(cc3c1OCO3)C1CCCN1CC2
InChIKey: JIMJBWVPDMZLDI-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 217.27, ALogP 2.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: UDXLWODFRMOKRH-ZUVMSYQZSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 5.9, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIKey: IWCGRJRLSWGIIP-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 assessed as inactivated-state block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 497.44, ALogP 3.81, HBA 9, HBD 1, PSA 112.89, QED 0.35
Compound (SMILES): O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
InChIKey: PYIJFQHNPPKBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 assessed as inactivated-state block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 413.44, ALogP 2.91, HBA 8, HBD 1, PSA 103.66, QED 0.44
Compound (SMILES): CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q91ZY3
Assay: Binding affinity to guinea pig histamine H4 receptor
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 221.31, ALogP 0.72, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)NCCCCCCC(=O)NO)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: IBHAGSBJXPUIFA-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC-10 using RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 580.69, ALogP 3.49, HBA 10, HBD 5, PSA 162.07, QED 0.12
Compound (SMILES): Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIKey: AMWZXPSBURRZMG-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of FITC-GDA binding to human TRAP1 incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 4.88, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)O
InChIKey: QEPAXTJXHXPFJN-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13-mediated amyloid beta hydrolysis after 10 mins by fluorimetry assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 0.2, HBA 5, HBD 4, PSA 127.42, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)NO
InChIKey: UGGXMNLTFKYUMB-FPYGCLRLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.5, ALogP 5.05, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGDFDVKDWFJQHD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 3.54, HBA 6, HBD 0, PSA 58.69, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: UDXLWODFRMOKRH-ZUVMSYQZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 5.9, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIKey: IWCGRJRLSWGIIP-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 assessed as tonic block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 497.44, ALogP 3.81, HBA 9, HBD 1, PSA 112.89, QED 0.35
Compound (SMILES): O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
InChIKey: PYIJFQHNPPKBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 assessed as tonic block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.44, ALogP 2.91, HBA 8, HBD 1, PSA 103.66, QED 0.44
Compound (SMILES): CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: M1 (h) CEREP panel
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 221.31, ALogP 0.72, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): CC(C)c1cc(-n2nnc(C(=O)NCCCCCCC(=O)NO)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: IBHAGSBJXPUIFA-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC-11 using RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 580.69, ALogP 3.49, HBA 10, HBD 5, PSA 162.07, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)NO
InChIKey: UGGXMNLTFKYUMB-FPYGCLRLSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.5, ALogP 5.05, HBA 3, HBD 3, PSA 69.56, QED 0.39
Compound (SMILES): CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGDFDVKDWFJQHD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 411.48, ALogP 3.54, HBA 6, HBD 0, PSA 58.69, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: UDXLWODFRMOKRH-ZUVMSYQZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells using KI-104 as substrate after 40 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 5.9, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIKey: IWCGRJRLSWGIIP-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 assessed as 10 Hz block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 497.44, ALogP 3.81, HBA 9, HBD 1, PSA 112.89, QED 0.35
Compound (SMILES): O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
InChIKey: PYIJFQHNPPKBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 assessed as 10 Hz block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 413.44, ALogP 2.91, HBA 8, HBD 1, PSA 103.66, QED 0.44
Compound (SMILES): CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: M2 (h) CEREP panel
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 221.31, ALogP 0.72, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIKey: IWCGRJRLSWGIIP-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 assessed as inactivated-state block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 497.44, ALogP 3.81, HBA 9, HBD 1, PSA 112.89, QED 0.35
Compound (SMILES): O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
InChIKey: PYIJFQHNPPKBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 assessed as inactivated-state block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 413.44, ALogP 2.91, HBA 8, HBD 1, PSA 103.66, QED 0.44
Compound (SMILES): CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: M3 (h) CEREP panel
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 221.31, ALogP 0.72, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1cccc(OC(F)(F)F)c1
InChIKey: IWCGRJRLSWGIIP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 assessed as tonic block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 497.44, ALogP 3.81, HBA 9, HBD 1, PSA 112.89, QED 0.35
Compound (SMILES): O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1
InChIKey: PYIJFQHNPPKBFX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 assessed as tonic block by patch-clamp electrophysiology/cell based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.44, ALogP 2.91, HBA 8, HBD 1, PSA 103.66, QED 0.44