lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: XKHJTHWUWGJDOX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human recombinant dopamine D3 receptor by radioligand displacement assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.57, ALogP 3.28, HBA 5, HBD 1, PSA 65.54, QED 0.66
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1
InChIKey: ANGUXJDGJCHGOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP219
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 415.54, ALogP 3.44, HBA 4, HBD 1, PSA 51.71, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCOC5=O)c4)CC3)cccc2n1
InChIKey: ZGKITGMYHCRUFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor by radioligand displacement assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.53, ALogP 3.86, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(-n5cccn5)c4)CC3)cccc2n1
InChIKey: SIMNKURLSFAWDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human recombinant 5-HT2B receptor by radioligand displacement assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.53, ALogP 4.09, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: ZTMGYWMZJBHXBD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.41, ALogP 5.85, HBA 3, HBD 1, PSA 54.35, QED 0.58
Compound (SMILES): Nc1ccc(C#Cc2n[nH]c3ccccc23)cc1
InChIKey: AIAQIHMLOXYLOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 233.27, ALogP 2.54, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1ccncc1
InChIKey: SHPLHKPOBQVQPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 219.25, ALogP 2.36, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Nc1cccc(C#Cc2n[nH]c3ccccc23)c1
InChIKey: KWDWCNUKZHIQCN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 2.54, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): O=C(CCCCCC1OCCCCCOc2ccccc2NC1=O)NO
InChIKey: LOHSCPHJUJZDDV-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorimetric assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 364.44, ALogP 3.03, HBA 5, HBD 3, PSA 96.89, QED 0.41
Compound (SMILES): O=C(CCCCCC1OCCCCCCOc2ccccc2NC1=O)NO
InChIKey: WCTLKUHJSQSAOJ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorimetric assay
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 378.47, ALogP 3.42, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): O=C(CCCCCC1OCCCCCCCOc2ccccc2NC1=O)NO
InChIKey: HONLBMJVWSMASP-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorimetric assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.5, ALogP 3.81, HBA 5, HBD 3, PSA 96.89, QED 0.39
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-FPLPWBNLSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorimetric assay
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-YLNCNTMDSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorimetric assay
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-XBKFQHLESA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorimetric assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorimetric assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-QHCPKHFHSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorimetric assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-HSZRJFAPSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to alpha2B adrenergic receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.57, ALogP 3.6, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: ODMLUIATXKBXOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: ZCJYRUIJZMZVJE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human recombinant dopamine D3 receptor by radioligand displacement assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.51, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5)c4)CC3)cccc2n1
InChIKey: NHDILTZHICULAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor by radioligand displacement assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.59, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cnccn5)c4)CC3)cccc2n1
InChIKey: QIJPXEALWJLAOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human recombinant 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.56, ALogP 3.95, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): CCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: VIPSEWNPWLYICF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human recombinant dopamine D3 receptor by radioligand displacement assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.56, ALogP 4.05, HBA 4, HBD 2, PSA 60.5, QED 0.64
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3)cccc2n1
InChIKey: SYOADIUGRJTHHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.6, ALogP 5.55, HBA 4, HBD 2, PSA 60.5, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: DRUGMATRIX: Protein Tyrosine Kinase, LCK enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 15786 nM (pChEMBL 4.800000190734863)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): C=C(F)c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br
InChIKey: BGJMKHPWCFXMOW-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibition of Staphylococcus aureus MetRS G54S mutant
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 450.38, ALogP 5.19, HBA 4, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): COC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: WBUCFEOIQMRVHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human recombinant dopamine D2 receptor by radioligand displacement assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.51, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: XKHJTHWUWGJDOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human recombinant dopamine D2 receptor by radioligand displacement assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.57, ALogP 3.28, HBA 5, HBD 1, PSA 65.54, QED 0.66
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1
InChIKey: ANGUXJDGJCHGOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 415.54, ALogP 3.44, HBA 4, HBD 1, PSA 51.71, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCOC5=O)c4)CC3)cccc2n1
InChIKey: ZGKITGMYHCRUFD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.53, ALogP 3.86, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(-n5cccn5)c4)CC3)cccc2n1
InChIKey: SIMNKURLSFAWDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor by radioligand displacement assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 397.53, ALogP 4.09, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): O=C(CCCCCC1OCCCCCOc2ccccc2NC1=O)NO
InChIKey: LOHSCPHJUJZDDV-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 by fluorimetric assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 364.44, ALogP 3.03, HBA 5, HBD 3, PSA 96.89, QED 0.41
Compound (SMILES): O=C(CCCCCC1OCCCCCCOc2ccccc2NC1=O)NO
InChIKey: WCTLKUHJSQSAOJ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 by fluorimetric assay
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 378.47, ALogP 3.42, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): O=C(CCCCCC1OCCCCCCCOc2ccccc2NC1=O)NO
InChIKey: HONLBMJVWSMASP-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 by fluorimetric assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.5, ALogP 3.81, HBA 5, HBD 3, PSA 96.89, QED 0.39
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-FPLPWBNLSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 by fluorimetric assay
Measurement: IC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-YLNCNTMDSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 by fluorimetric assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-XBKFQHLESA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 by fluorimetric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 by fluorimetric assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-QHCPKHFHSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 by fluorimetric assay
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-HSZRJFAPSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 by fluorimetric assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to Histamine receptor H1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.57, ALogP 3.6, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: ODMLUIATXKBXOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: ZCJYRUIJZMZVJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human recombinant 5-HT2B receptor by radioligand displacement assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.51, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5)c4)CC3)cccc2n1
InChIKey: NHDILTZHICULAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human recombinant 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.59, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cnccn5)c4)CC3)cccc2n1
InChIKey: QIJPXEALWJLAOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human recombinant dopamine D2 receptor by radioligand displacement assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.56, ALogP 3.95, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): CCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: VIPSEWNPWLYICF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human recombinant dopamine D2 receptor by radioligand displacement assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 417.56, ALogP 4.05, HBA 4, HBD 2, PSA 60.5, QED 0.64
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3)cccc2n1
InChIKey: SYOADIUGRJTHHU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human recombinant dopamine D3 receptor by radioligand displacement assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 465.6, ALogP 5.55, HBA 4, HBD 2, PSA 60.5, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: IC50 = 2002 nM (pChEMBL 5.699999809265137)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): C=C(F)c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br
InChIKey: BGJMKHPWCFXMOW-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibition of Staphylococcus aureus MetRS I57N V242F mutant
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.38, ALogP 5.19, HBA 4, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): COC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: WBUCFEOIQMRVHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human recombinant 5-HT2B receptor by radioligand displacement assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.51, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: XKHJTHWUWGJDOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human recombinant 5-HT2B receptor by radioligand displacement assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.57, ALogP 3.28, HBA 5, HBD 1, PSA 65.54, QED 0.66
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1
InChIKey: ANGUXJDGJCHGOG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 415.54, ALogP 3.44, HBA 4, HBD 1, PSA 51.71, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCOC5=O)c4)CC3)cccc2n1
InChIKey: ZGKITGMYHCRUFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human recombinant dopamine D2 receptor by radioligand displacement assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.53, ALogP 3.86, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(-n5cccn5)c4)CC3)cccc2n1
InChIKey: SIMNKURLSFAWDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 397.53, ALogP 4.09, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): O=C(CCCCCC1OCCCCCOc2ccccc2NC1=O)NO
InChIKey: LOHSCPHJUJZDDV-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 364.44, ALogP 3.03, HBA 5, HBD 3, PSA 96.89, QED 0.41
Compound (SMILES): O=C(CCCCCC1OCCCCCCOc2ccccc2NC1=O)NO
InChIKey: WCTLKUHJSQSAOJ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetric assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.47, ALogP 3.42, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): O=C(CCCCCC1OCCCCCCCOc2ccccc2NC1=O)NO
InChIKey: HONLBMJVWSMASP-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetric assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 392.5, ALogP 3.81, HBA 5, HBD 3, PSA 96.89, QED 0.39
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-FPLPWBNLSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetric assay
Measurement: IC50 = 99.6 nM (pChEMBL 7)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-YLNCNTMDSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetric assay
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-XBKFQHLESA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetric assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetric assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-QHCPKHFHSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetric assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-HSZRJFAPSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetric assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as reduction in denatured pig heart MDH ATPase activity by malachite green dye based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to opioid receptor Sigma1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.57, ALogP 3.6, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: ODMLUIATXKBXOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: ZCJYRUIJZMZVJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human recombinant 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.51, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5)c4)CC3)cccc2n1
InChIKey: NHDILTZHICULAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human recombinant dopamine D3 receptor by radioligand displacement assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 450.59, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cnccn5)c4)CC3)cccc2n1
InChIKey: QIJPXEALWJLAOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor by radioligand displacement assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.56, ALogP 3.95, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): CCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: VIPSEWNPWLYICF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human recombinant 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 417.56, ALogP 4.05, HBA 4, HBD 2, PSA 60.5, QED 0.64
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3)cccc2n1
InChIKey: SYOADIUGRJTHHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human recombinant dopamine D2 receptor by radioligand displacement assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.6, ALogP 5.55, HBA 4, HBD 2, PSA 60.5, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): C=C(F)c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br
InChIKey: BGJMKHPWCFXMOW-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibition of Staphylococcus aureus MetRS I57N I238F mutant
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 450.38, ALogP 5.19, HBA 4, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): COC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: WBUCFEOIQMRVHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human recombinant 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.51, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: XKHJTHWUWGJDOX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by SPA
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.57, ALogP 3.28, HBA 5, HBD 1, PSA 65.54, QED 0.66
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1
InChIKey: ANGUXJDGJCHGOG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using atorvastatin as probe
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 415.54, ALogP 3.44, HBA 4, HBD 1, PSA 51.71, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCOC5=O)c4)CC3)cccc2n1
InChIKey: ZGKITGMYHCRUFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human recombinant 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.53, ALogP 3.86, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(-n5cccn5)c4)CC3)cccc2n1
InChIKey: SIMNKURLSFAWDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human recombinant dopamine D2 receptor by radioligand displacement assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.53, ALogP 4.09, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): O=C(CCCCCC1OCCCCCOc2ccccc2NC1=O)NO
InChIKey: LOHSCPHJUJZDDV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorimetric assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 364.44, ALogP 3.03, HBA 5, HBD 3, PSA 96.89, QED 0.41
Compound (SMILES): O=C(CCCCCC1OCCCCCCOc2ccccc2NC1=O)NO
InChIKey: WCTLKUHJSQSAOJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorimetric assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 378.47, ALogP 3.42, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): O=C(CCCCCC1OCCCCCCCOc2ccccc2NC1=O)NO
InChIKey: HONLBMJVWSMASP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorimetric assay
Measurement: IC50 = 9.38 nM (pChEMBL 8.029999732971191)
Descriptors: MW 392.5, ALogP 3.81, HBA 5, HBD 3, PSA 96.89, QED 0.39
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-FPLPWBNLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorimetric assay
Measurement: IC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-YLNCNTMDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorimetric assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-XBKFQHLESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorimetric assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorimetric assay
Measurement: IC50 = 8.44 nM (pChEMBL 8.069999694824219)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-QHCPKHFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorimetric assay
Measurement: IC50 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-HSZRJFAPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorimetric assay
Measurement: IC50 = 3.92 nM (pChEMBL 8.40999984741211)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 441.57, ALogP 3.6, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: ODMLUIATXKBXOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: ZCJYRUIJZMZVJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human recombinant dopamine D2 receptor by radioligand displacement assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.51, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5)c4)CC3)cccc2n1
InChIKey: NHDILTZHICULAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human recombinant 5-HT2B receptor by radioligand displacement assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.59, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cnccn5)c4)CC3)cccc2n1
InChIKey: QIJPXEALWJLAOE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.56, ALogP 3.95, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): CCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: VIPSEWNPWLYICF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human recombinant 5-HT2B receptor by radioligand displacement assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.56, ALogP 4.05, HBA 4, HBD 2, PSA 60.5, QED 0.64
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3)cccc2n1
InChIKey: SYOADIUGRJTHHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor by radioligand displacement assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.6, ALogP 5.55, HBA 4, HBD 2, PSA 60.5, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 18507 nM (pChEMBL 4.730000019073486)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): C=C(F)c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br
InChIKey: BGJMKHPWCFXMOW-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibition of Staphylococcus aureus MetRS I57N A247E mutant
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 450.38, ALogP 5.19, HBA 4, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): COC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: WBUCFEOIQMRVHB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.51, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: XKHJTHWUWGJDOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human recombinant 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.57, ALogP 3.28, HBA 5, HBD 1, PSA 65.54, QED 0.66
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1
InChIKey: ANGUXJDGJCHGOG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using nifedipine as probe
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 415.54, ALogP 3.44, HBA 4, HBD 1, PSA 51.71, QED 0.69
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5CCOC5=O)c4)CC3)cccc2n1
InChIKey: ZGKITGMYHCRUFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human recombinant 5-HT2B receptor by radioligand displacement assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.53, ALogP 3.86, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(-n5cccn5)c4)CC3)cccc2n1
InChIKey: SIMNKURLSFAWDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human recombinant 5-HT2A receptor by radioligand displacement assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.53, ALogP 4.09, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): O=C(CCCCCC1OCCCCCOc2ccccc2NC1=O)NO
InChIKey: LOHSCPHJUJZDDV-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetric assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.44, ALogP 3.03, HBA 5, HBD 3, PSA 96.89, QED 0.41
Compound (SMILES): O=C(CCCCCC1OCCCCCCOc2ccccc2NC1=O)NO
InChIKey: WCTLKUHJSQSAOJ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetric assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.47, ALogP 3.42, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): O=C(CCCCCC1OCCCCCCCOc2ccccc2NC1=O)NO
InChIKey: HONLBMJVWSMASP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetric assay
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 392.5, ALogP 3.81, HBA 5, HBD 3, PSA 96.89, QED 0.39
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-FPLPWBNLSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetric assay
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-YLNCNTMDSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetric assay
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OC/C=C\2
InChIKey: LMOIMHSPFQECJG-XBKFQHLESA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetric assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 454.52, ALogP 4.08, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)C(CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-QHCPKHFHSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)NO)OCCC2
InChIKey: HIEFOIISQBSAEQ-HSZRJFAPSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins in absence of compound followed by compound addition by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.1072 nM (pChEMBL 9.970000267028809)
Descriptors: MW 441.57, ALogP 3.6, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: ODMLUIATXKBXOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: ZCJYRUIJZMZVJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human recombinant 5-HT2C receptor by radioligand displacement assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 388.51, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5)c4)CC3)cccc2n1
InChIKey: NHDILTZHICULAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human recombinant dopamine D2 receptor by radioligand displacement assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.59, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cnccn5)c4)CC3)cccc2n1
InChIKey: QIJPXEALWJLAOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5-HT6 receptor by radioligand displacement assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.56, ALogP 3.95, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): CCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: VIPSEWNPWLYICF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.56, ALogP 4.05, HBA 4, HBD 2, PSA 60.5, QED 0.64
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3)cccc2n1
InChIKey: SYOADIUGRJTHHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5-HT6 receptor by radioligand displacement assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 465.6, ALogP 5.55, HBA 4, HBD 2, PSA 60.5, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 11777 nM (pChEMBL 4.929999828338623)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): C=C(F)c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br
InChIKey: BGJMKHPWCFXMOW-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibition of Staphylococcus aureus MetRS I57N G54S mutant
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.38, ALogP 5.19, HBA 4, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): COC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: WBUCFEOIQMRVHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human recombinant 5-HT2C receptor by radioligand displacement assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.51, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.69