lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5cccc(F)c5)c4)CC3)cccc2n1
InChIKey: FQIVPUNKUNABAV-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.59, ALogP 5.69, HBA 4, HBD 2, PSA 60.5, QED 0.37
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccc(F)cc5)c4)CC3)cccc2n1
InChIKey: LMTQZFXYMFRKKP-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 483.59, ALogP 5.69, HBA 4, HBD 2, PSA 60.5, QED 0.37
Compound (SMILES): CCOC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: KJVMAQQFBLAGOS-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.54, ALogP 4.48, HBA 5, HBD 1, PSA 57.7, QED 0.64
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 human recombinant CYP3A4
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.53, ALogP 3.86, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(N5C(=O)CCC5=O)c4)CC3)cccc2n1
InChIKey: LONJUKJJLPCGGR-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.54, ALogP 3.56, HBA 5, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(-n5cccn5)c4)CC3)cccc2n1
InChIKey: SIMNKURLSFAWDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 397.53, ALogP 4.09, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): C=C1/C=C(\C)[C@H](CC)CC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C/[C@@H](C)C1
InChIKey: LCMZUWGOWDQRBC-WGUQXDEUSA-N
Target: Inositol phosphorylceramide synthase catalytic subunit AUR1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P36107
Assay: Inhibition of Saccharomyces cerevisiae SJ21R inositol phosphorylceramide synthase preincubated for 30 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.51, ALogP 3.36, HBA 5, HBD 2, PSA 83.83, QED 0.74
Compound (SMILES): CCCCCCCCCC[C@H](C)[C@@H](O)[C@@H](C)/C=C(C)/C=C(\C)C(=O)[C@H](C)/C=C(\C)C(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)O
InChIKey: MCNCNVGBSVXONP-PUJVZGPTSA-N
Target: Inositol phosphorylceramide synthase catalytic subunit AUR1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P36107
Assay: Inhibition of Saccharomyces cerevisiae SJ21R inositol phosphorylceramide synthase preincubated for 30 mins
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 596.8, ALogP 4.9, HBA 8, HBD 5, PSA 161.59, QED 0.05
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: NOBGQGXPNOIMQT-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 405.47, ALogP 4.82, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: ZTMGYWMZJBHXBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonist activity at rat mGluR3 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 by Z'-LYTE kinase activity assay
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 233.27, ALogP 2.54, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1ccccc1
InChIKey: PBVODLIVAWFCPQ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.26, ALogP 2.96, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1cccnc1
InChIKey: GZOXBNAYOLYVTR-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 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 219.25, ALogP 2.36, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1ccncc1
InChIKey: SHPLHKPOBQVQPG-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 219.25, ALogP 2.36, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CN(C)CC#Cc1n[nH]c2ccccc12
InChIKey: RQLKKFJNBKOUGI-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 199.26, ALogP 1.48, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1ccccn1
InChIKey: PDHRIFYPBBUERI-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 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
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): C(#CC1CCCC1)c1n[nH]c2ccccc12
InChIKey: RAGNROXQUZBSQB-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.28, ALogP 3.1, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): C(#CC1CC1)c1n[nH]c2ccccc12
InChIKey: RKZRRSJTRUBLDG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.23, ALogP 2.32, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): Nc1ccccc1C#Cc1n[nH]c2ccccc12
InChIKey: MMBGCGZKLJHHNW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 2.54, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): FC(F)(F)c1cc(C#Cc2n[nH]c3ccccc23)cc(C(F)(F)F)c1
InChIKey: PBTMDZSKRVIXLW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.25, ALogP 5, HBA 1, HBD 1, PSA 28.68, QED 0.45
Compound (SMILES): C(#Cc1n[nH]c2ccccc12)c1ccsc1
InChIKey: KJUORGPLXTXAFO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.29, ALogP 3.02, HBA 2, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): N#Cc1ccc(C#Cc2n[nH]c3ccccc23)cc1
InChIKey: CVGIMJXXSMYXAG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.27, ALogP 2.83, HBA 2, HBD 1, PSA 52.47, QED 0.62
Compound (SMILES): C(#Cc1n[nH]c2ncccc12)c1ccncc1
InChIKey: JGQJFQCPRFMJSP-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 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 220.24, ALogP 1.75, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): C(#Cc1n[nH]c2ncccc12)c1cccnc1
InChIKey: BYOMFJXWNOZSOO-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 220.24, ALogP 1.75, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): O=C(CCCCCC1OCCCCCOc2ccccc2NC1=O)NO
InChIKey: LOHSCPHJUJZDDV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetric assay
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetric assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetric assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetric assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetric assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetric assay
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetric assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetric assay
Measurement: IC50 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 456.54, ALogP 4, HBA 6, HBD 3, PSA 106.12, QED 0.33
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC2=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QQZHETUKPAFXHP-OCDXXAFXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOR in mouse Neuro-2a cells assessed as stimulation of ERK phosphorylation after 30 mins post dose in presence of compound 14 by Alphascreen Surefire assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 2078.35
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 reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
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 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D 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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY100635 from human recombinant 5-HT1A receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 388.51, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CCC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: QDNMAHYHMXHIIS-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.54, ALogP 4.26, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)C(C)C)c4)CC3)cccc2n1
InChIKey: SYWSPGNYZDCPLZ-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.57, ALogP 4.5, HBA 4, HBD 1, PSA 48.47, QED 0.64
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)C(C)(C)C)c4)CC3)cccc2n1
InChIKey: AZUIXALAIAVCPH-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.6, ALogP 4.89, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5)c4)CC3)cccc2n1
InChIKey: NHDILTZHICULAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 450.59, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5F)c4)CC3)cccc2n1
InChIKey: KGIPJSRRBSRWME-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.58, ALogP 5.3, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cccc(F)c5)c4)CC3)cccc2n1
InChIKey: ISRPLSQREDOZNT-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.58, ALogP 5.3, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccc(F)cc5)c4)CC3)cccc2n1
InChIKey: DDSXQLHFTRQRQJ-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.58, ALogP 5.3, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: LAGFATPSBLZHLT-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.61, ALogP 5.17, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)c2)c1
InChIKey: KMEFNWXKVCTDEF-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 480.61, ALogP 5.17, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)c2)cc1
InChIKey: IWZDMBDTUWIZSV-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 480.61, ALogP 5.17, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cnccn5)c4)CC3)cccc2n1
InChIKey: QIJPXEALWJLAOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 452.56, ALogP 3.95, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5csc(C)n5)c4)CC3)cccc2n1
InChIKey: YRAPNFDLJRSFKB-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 471.63, ALogP 4.93, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5scnc5C)c4)CC3)cccc2n1
InChIKey: JAGDCXFKDMXWPY-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 471.63, ALogP 4.93, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: VIPSEWNPWLYICF-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.56, ALogP 4.05, HBA 4, HBD 2, PSA 60.5, QED 0.64
Compound (SMILES): CCCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: DXJFDYSVNWBHLV-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.58, ALogP 4.44, HBA 4, HBD 2, PSA 60.5, QED 0.58
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)NC(C)(C)C)c4)CC3)cccc2n1
InChIKey: LSVBOYKPMJAFOW-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.61, ALogP 4.83, HBA 4, HBD 2, PSA 60.5, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3)cccc2n1
InChIKey: SYOADIUGRJTHHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: DRUGMATRIX: Protein Tyrosine Kinase, EGF Receptor enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 20397 nM (pChEMBL 4.690000057220459)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): CN(C)CCN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: LXGUQYLBTQNGHK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Functional Assay: The assay was performed as described below, using HEK293 cells transfected with rat TRPV1 (rTRPV1/HEK293). These cells had a geneticin selection marker and were grown in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, penicillin/streptomycin (50 units/mL), and 500 μg/mL geneticin in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 553.56, ALogP 5.26, HBA 7, HBD 1, PSA 60.42, QED 0.4
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1
InChIKey: FTJMPQXZDSMHGV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Luminometric Assay: The reaction mixture contained 50 mM tris acetate (Merck, #1.08382.1000), pH 7.5, 250 μM acetyl coenzyme A (Sigma, #A2181),16 mM NaHCO3 (Merck, #1.06329.0500), 0.9 mg/ml bovine serum albumin (Sigma, #A8806), 25 μM ATP (Sigma, #A7699), 1.1 μM β-mercaptoethanol (Roth, #4227,1), 4.3 mM magnesium acetate ((Merck, #1.05819.0250), 10 mM sodium citrate (Merck, #1.06448.0500) and 200-400 ng of the ACC preparations. The mixture also contained a test compound. The test compounds were each dissolved in 10 mM DMSO and were assayed at final concentrations of 0 μM, 0.01 μM, 0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM, 10 μM, 30 μM and 100 μM. The final concentration of the DMSO in the assay was 0.1% (v/v). The reaction was started by adding ACC and was carried out at 37° C. for 90 min. The reaction was then stopped by adding 150 μl of 0.5 M tris acetate. 10 μl of the mixture were removed and mixed with 90 μl of ATP monitoring reagent (Cambrex, #LT27-002). After incubation for 10 min, the luminescence was measured in a luminometer (Tecan Genios Pro).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 390.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CCCCC1
InChIKey: UCOZXARHJOLLFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 230.31, ALogP 2.73, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COc1ccc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc1S(N)(=O)=O
InChIKey: CPWQIBJELMVKCH-CQSZACIVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 462.49, ALogP 2.88, HBA 6, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H]2Oc3ccccc3O[C@H]2C)cc1S(N)(=O)=O
InChIKey: QXNTWXQFMCUIBK-BIENJYKASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.5, ALogP 2.09, HBA 6, HBD 2, PSA 99.88, QED 0.73
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@@H]2Oc3ccccc3O[C@@H]2C)cc1S(N)(=O)=O
InChIKey: QXNTWXQFMCUIBK-LPMFXHHGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 406.5, ALogP 2.09, HBA 6, HBD 2, PSA 99.88, QED 0.73
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(Cl)cc2C1)C(F)(F)F
InChIKey: NKRSPRREAOOIMI-NSHDSACASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 447.86, ALogP 4.23, HBA 4, HBD 0, PSA 63.68, QED 0.7
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)c2)n1
InChIKey: MIGUNWYRDMCMDZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.32, ALogP 3.77, HBA 4, HBD 2, PSA 104, QED 0.6
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 G223C mutant
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 450.38, ALogP 5.19, HBA 4, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human alpha5beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): COC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: WBUCFEOIQMRVHB-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 = 25.12 nM (pChEMBL 7.599999904632568)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor by radioligand displacement assay
Measurement: Ki = 100 nM (pChEMBL 7)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
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(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 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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human recombinant dopamine D3 receptor by radioligand displacement assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.53, ALogP 4.09, HBA 5, HBD 0, PSA 37.19, QED 0.51
Compound (SMILES): C=C1/C=C(\C)[C@H](CC)CC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C/[C@@H](C)C1
InChIKey: LCMZUWGOWDQRBC-WGUQXDEUSA-N
Target: Inositol phosphorylceramide synthase catalytic subunit AUR1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P36107
Assay: Inhibition of aureobasidin A-resistant Saccharomyces cerevisiae inositol phosphorylceramide synthase preincubated for 30 mins
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 378.51, ALogP 3.36, HBA 5, HBD 2, PSA 83.83, QED 0.74
Compound (SMILES): Cc1cc(-c2cccc(C3=Nc4cc(C)c(C(F)(F)F)cc4NC(=O)C3)c2)ccn1
InChIKey: ZTMGYWMZJBHXBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at human mGluR2 receptor expressed in CHO cells assessed as inhibition of GIRK current
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetric assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetric assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetric assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetric assay
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetric assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetric assay
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetric assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetric assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
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 rhodanese refolding by measuring reduction in thiocyanate 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: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to muscarinic acetylcholine receptor M2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
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 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5HT1E 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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor by radioligand displacement assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
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: 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 = 50.12 nM (pChEMBL 7.300000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human recombinant dopamine D3 receptor by radioligand displacement assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.56, ALogP 3.95, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5csc(C)n5)c4)CC3)cccc2n1
InChIKey: YRAPNFDLJRSFKB-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 471.63, ALogP 4.93, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: VIPSEWNPWLYICF-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 = 39.81 nM (pChEMBL 7.400000095367432)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1B receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
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: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: DRUGMATRIX: Protein Tyrosine Kinase, Fyn enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): CN(C)CCN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: LXGUQYLBTQNGHK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Functional Assay: The assay was performed as described below, using HEK293 cells transfected with rat TRPV1 (rTRPV1/HEK293). These cells had a geneticin selection marker and were grown in Dulbecco's Modified Eagle Medium (DMEM, Gibco BRL) supplemented with 10% fetal bovine serum, penicillin/streptomycin (50 units/mL), and 500 μg/mL geneticin in 5% CO2 at 37° C. Cells were passaged frequently, every 3-5 days, to avoid overgrowth, depletion of essential medium components, or acidic medium exposure. Cells were passaged using a brief wash in 0.05% trypsin with 1 mM EDTA, followed by dissociation in divalent-free phosphate-buffered saline (Hyclone #SH30028.02). Dissociated cells were seeded onto poly-D-lysine coated black-walled 96-well plates (Biocoat; Becton Dickinson #354640) at about 40,000 cells per well and grown for approximately 1 day in culture medium to near confluency. The assay buffer was composed of 130 mM NaCl, 2 mM KCl, 2 mM MgCl2, 10 mM HEPES, 5 mM glucose, and either 2 mM or 20 μM CaCl2. On the day of the experiment, the culture medium was replaced with 2 mM calcium assay buffer using an automated plate washer (ELx405; Biotek, VT). The cells were incubated in 100 μL/well Fluo-3/AM (2 μM; TEFLabs #0116) with Pluronic F127 (100 μg/mL; Sigma #P2443) for 1 h at rt in the dark. After loading the cells, the dye solution was replaced with 50 μL/well of 20 μM calcium assay buffer using the ELx405 plate washer. Test compounds (50 μL/well) were added to the plate and incubated for 30 min. Intracellular Ca2+ levels were subsequently assayed using a Fluorometric Imaging Plate Reader (FLIPR™ instrument, Molecular Devices, CA) to simultaneously monitor Fluo-3 fluorescence in all wells (λexcitation=488 nm, λemission=540 nm) during challenge with agonist (capsaicin). The IC50 values were determined. Cells were challenged with 150 nM capsaicin and the fluorescence counts were captured following agonist addition at a sampling rate of 0.33 Hz. The contents of the wells were mixed 3 times (40 μL mix volume) immediately after the additions were made. Concentration dependence of block was determined by exposing each well of cells in duplicate rows of a 96 well plate to a serial dilution of test compound. The concentration series usually started at 10 Î¼M with a three-fold serial decrement in concentration. The magnitude of the capsaicin response was determined by measuring the change in fluo3 fluorescence before and 100 seconds after the addition of the agonist.
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 553.56, ALogP 5.26, HBA 7, HBD 1, PSA 60.42, QED 0.4
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CCCCC1
InChIKey: UCOZXARHJOLLFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.73, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COc1ccc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc1S(N)(=O)=O
InChIKey: CPWQIBJELMVKCH-CQSZACIVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 462.49, ALogP 2.88, HBA 6, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H]2Oc3ccccc3O[C@H]2C)cc1S(N)(=O)=O
InChIKey: QXNTWXQFMCUIBK-BIENJYKASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.5, ALogP 2.09, HBA 6, HBD 2, PSA 99.88, QED 0.73
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)c2)n1
InChIKey: MIGUNWYRDMCMDZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Induction of PXR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 442.32, ALogP 3.77, HBA 4, HBD 2, PSA 104, QED 0.6
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 V108M mutant
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
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(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 404.51, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.69