lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NCCO)nc1C1CCC1
InChIKey: XCAUXLGRLGRWJV-OMRIEBIYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 386.5, ALogP 1.82, HBA 6, HBD 4, PSA 107.37, QED 0.59
Compound (SMILES): CC(C)(O)CNc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCC2)n1
InChIKey: JRNJLMMFPDHAJY-NSIUCBPLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 414.55, ALogP 2.6, HBA 6, HBD 4, PSA 107.37, QED 0.57
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2COC2)nc1C1CCCC1
InChIKey: GKRODCLKLNRCSS-LEODNSDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 412.53, ALogP 2.61, HBA 6, HBD 3, PSA 96.37, QED 0.69
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1C1CCCC1
InChIKey: VMTZDIHMLVWUQZ-UXNRQTTCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.56, ALogP 3, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1
InChIKey: BZCALJIHZVNMGJ-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl]propanoic acid from rat GPR40 expressed in CHO membranes after 90 mins by liquid scintillation counting in presence of 0.2 % BSA
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: MRIOGKRJKDBCOA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 475.54, ALogP 6.29, HBA 4, HBD 1, PSA 62.3, QED 0.48
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: SZFPLTZHLNJOFR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 501.45, ALogP 6.19, HBA 4, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(S(C)(=O)=O)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: JQRBMCDLOPKBNY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 511.55, ALogP 4.57, HBA 6, HBD 1, PSA 96.44, QED 0.55
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: RWXBWHDWCFBJCW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 517.45, ALogP 6.07, HBA 5, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: STBFLXWLGPWFDW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.53, ALogP 6.37, HBA 4, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C#N)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: PCFYUZVQRMZFEB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.55, ALogP 5.97, HBA 5, HBD 1, PSA 86.09, QED 0.48
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)C1=NC(C(C)(C)C)C=[S+]1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: JJIIBXATOPZYHM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 497.59, ALogP 4.78, HBA 5, HBD 1, PSA 74.66, QED 0.45
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(F)(F)F)s1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: XVQFCORZELNGNH-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 507.48, ALogP 6.25, HBA 5, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1csc(C(F)(F)F)c1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: KKZDYVMERDWSLD-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 507.48, ALogP 6.25, HBA 5, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1cccnc1N2
InChIKey: BHOCTOJSYIHUDO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 421.57, ALogP 5.45, HBA 4, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): Cc1ccc2c(c1C)Nc1nc(C(F)(F)F)ccc1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: BZQDBUAGZAQOPN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.56, ALogP 6.47, HBA 4, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): Cc1ccc2c(n1)Nc1ccc(C)c(C)c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: VZELSPNRKZDDGT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 435.59, ALogP 5.76, HBA 4, HBD 1, PSA 62.3, QED 0.56
Compound (SMILES): CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)C(=O)CCC3)n1
InChIKey: MYEDINFGQXCUGM-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 459.55, ALogP 4.9, HBA 8, HBD 0, PSA 95.93, QED 0.35
Compound (SMILES): Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCC(F)(F)C2)n1
InChIKey: FOHQGLRCVLFBON-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.51, ALogP 6.58, HBA 5, HBD 0, PSA 43.85, QED 0.18
Compound (SMILES): CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CC(F)(F)CC3)n1
InChIKey: OREBCCSZWORWLG-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.55, ALogP 5.51, HBA 7, HBD 0, PSA 78.86, QED 0.31
Compound (SMILES): COc1cc(OC)nc(NCCCn2c3c(c4cc(S(C)(=O)=O)ccc42)CCCC3)n1
InChIKey: UJNQSDZDELYKRE-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.56, ALogP 3.23, HBA 8, HBD 1, PSA 95.34, QED 0.53
Compound (SMILES): Cc1cc(C)nc(OCCCn2c3c(c4cc(S(C)(=O)=O)ccc42)CCCC3)n1
InChIKey: KXXPUAQHPRBNNR-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.54, ALogP 3.8, HBA 6, HBD 0, PSA 74.08, QED 0.57
Compound (SMILES): CCc1cc(CC)nc(OCCCn2c3c(c4cc(S(C)(=O)=O)ccc42)CCCC3)n1
InChIKey: DLAOURFNFPTOCN-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.6, ALogP 4.31, HBA 6, HBD 0, PSA 74.08, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)CCCn1c2c(c3cc(S(C)(=O)=O)ccc31)CCCC2
InChIKey: FZLCUDHROXCSKR-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.55, ALogP 2.21, HBA 5, HBD 0, PSA 76.45, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c1c(n2CCCc2nc3ccccc3[nH]2)CCCC1
InChIKey: GGZQWOBXMBYINN-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.54, ALogP 4.43, HBA 4, HBD 1, PSA 67.75, QED 0.53
Compound (SMILES): CCc1cc(CC)nc(OCCCn2c3c(c4cc([N+](=O)[O-])ccc42)CCCC3)n1
InChIKey: HIBVCYBQWSXCCJ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 408.5, ALogP 4.81, HBA 6, HBD 0, PSA 83.08, QED 0.3
Compound (SMILES): COc1cc(OC)nc(NCCCn2c3c(c4cc(C#N)ccc42)CCCC3)n1
InChIKey: MOHWLCMQLFHYLS-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.48, ALogP 3.7, HBA 7, HBD 1, PSA 84.99, QED 0.62
Compound (SMILES): Cc1cc(C)nc(OCCCn2c3c(c4cc(C#N)ccc42)CCCC3)n1
InChIKey: PZJPSSQXPMWTRD-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 360.46, ALogP 4.27, HBA 5, HBD 0, PSA 63.73, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)CCCn1c2c(c3cc(C#N)ccc31)CCCC2
InChIKey: TYOUBEAPKZQVRT-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 345.47, ALogP 2.67, HBA 4, HBD 0, PSA 66.1, QED 0.84
Compound (SMILES): N#Cc1ccc2c(c1)c1c(n2CCCc2nc3ccccc3[nH]2)CCCC1
InChIKey: INZZLTCMGWYMQT-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.46, ALogP 4.9, HBA 3, HBD 1, PSA 57.4, QED 0.57
Compound (SMILES): CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5noc(C)n5)ccc42)CCCC3)n1
InChIKey: XRYWSXZRGACJPZ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.57, ALogP 5.26, HBA 7, HBD 0, PSA 78.86, QED 0.34
Compound (SMILES): CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nnc(C)o5)ccc42)CCCC3)n1
InChIKey: FZYUMMWJLIGVGS-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.57, ALogP 5.26, HBA 7, HBD 0, PSA 78.86, QED 0.34
Compound (SMILES): Cc1cc(C)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CCCC3)n1
InChIKey: IIBHCNVPYWOTGX-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 417.51, ALogP 4.75, HBA 7, HBD 0, PSA 78.86, QED 0.42
Compound (SMILES): CCc1cc(CC)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CCCC3)n1
InChIKey: VNUGXTJNTCKJIZ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 445.57, ALogP 5.26, HBA 7, HBD 0, PSA 78.86, QED 0.34
Compound (SMILES): Cc1cc(C(F)(F)F)nc(OCCCn2c3c(c4cc(-c5nc(C)no5)ccc42)CCCC3)n1
InChIKey: RSAJSSFTDJCVOD-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 471.48, ALogP 5.46, HBA 7, HBD 0, PSA 78.86, QED 0.35
Compound (SMILES): Cc1noc(-c2ccc3c(c2)c2c(n3CCCS(=O)(=O)N(C)C)CCCC2)n1
InChIKey: ZJOQIDPRFYDEQL-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 402.52, ALogP 3.16, HBA 6, HBD 0, PSA 81.23, QED 0.63
Compound (SMILES): Cc1cc(C)nc(OCCCn2c3c(c4cc(C5=NCCO5)ccc42)CCCC3)n1
InChIKey: AWOIMEWPFPEKTG-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.51, ALogP 4.17, HBA 6, HBD 0, PSA 61.53, QED 0.58
Compound (SMILES): Cc1cc(C)nc(OCCCn2c3c(c4cc(-c5ncco5)ccc42)CCCC3)n1
InChIKey: FIOKJVSURULZLG-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 402.5, ALogP 5.05, HBA 6, HBD 0, PSA 65.97, QED 0.42
Compound (SMILES): CCc1cc(CC)nc(OCCCn2c3c(c4cc(-n5cc(CF)nn5)ccc42)CCCC3)n1
InChIKey: KRQFMFMAMOCRJE-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.57, ALogP 4.95, HBA 7, HBD 0, PSA 70.65, QED 0.33
Compound (SMILES): CCCc1cn(-c2ccc3c(c2)c2c(n3CCCOc3nc(CC)cc(CC)n3)CCCC2)nn1
InChIKey: BNTIUYOSOQHQAQ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 472.64, ALogP 5.44, HBA 7, HBD 0, PSA 70.65, QED 0.29
Compound (SMILES): CCc1cc(CC)nc(OCCCn2c3c(c4cc(-n5cnnn5)ccc42)CCCC3)n1
InChIKey: GQFBYTIMRWRECO-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 431.54, ALogP 3.88, HBA 8, HBD 0, PSA 83.54, QED 0.39
Compound (SMILES): Cc1noc(-c2ccc3c(c2)c2c(n3CCCOc3cc(F)cc(F)c3)CCCC2)n1
InChIKey: GFRRDXNITYHDER-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 423.46, ALogP 5.63, HBA 5, HBD 0, PSA 53.08, QED 0.38
Compound (SMILES): Cc1noc(-c2ccc3c(c2)c2c(n3CCCOc3ccc(F)c(F)c3)CCCC2)n1
InChIKey: INIZRZFCCGXAMP-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 423.46, ALogP 5.63, HBA 5, HBD 0, PSA 53.08, QED 0.38
Compound (SMILES): Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2)n1
InChIKey: GZGZYDZBSNEDTO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.53, ALogP 6.34, HBA 5, HBD 0, PSA 43.85, QED 0.26
Compound (SMILES): Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3ccc(F)c(F)c3)CCCC2)n1
InChIKey: VEXKZUIYFMPEOR-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 439.53, ALogP 6.34, HBA 5, HBD 0, PSA 43.85, QED 0.26
Compound (SMILES): Cc1noc(-c2ccc3c(c2)c2c(n3CCCS(=O)(=O)c3cc(F)cc(F)c3)CCCC2)n1
InChIKey: FQHPZLWGQWUCLS-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.53, ALogP 5.02, HBA 6, HBD 0, PSA 77.99, QED 0.39
Compound (SMILES): Cc1noc(-c2ccc3c(c2)c2c(n3CCC[S+]([O-])c3cc(F)cc(F)c3)CCCC2)n1
InChIKey: MHYHKSKJIFVUSR-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.53, ALogP 5.35, HBA 5, HBD 0, PSA 66.91, QED 0.37
Compound (SMILES): Cc1noc(-c2ccc3c(c2)c2c(n3CCCc3nc4cc(F)ccc4[nH]3)CCCC2)n1
InChIKey: JMLCWQHQLCPWBU-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 429.5, ALogP 5.53, HBA 5, HBD 1, PSA 72.53, QED 0.4
Compound (SMILES): Cc1noc(-c2ccc3c(c2)c2c(n3CC(F)COc3cc(F)cc(F)c3)CCCC2)n1
InChIKey: MAJDGZOZHNXQSL-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 441.45, ALogP 5.57, HBA 5, HBD 0, PSA 53.08, QED 0.39
Compound (SMILES): Cc1ncoc1C(=O)N1CC2CNCC2C1
InChIKey: ILRKKMGSYJDPCB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 221.26, ALogP 0.27, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): O=C(c1cccnc1)N1CC2CNCC2C1
InChIKey: OBNXTCCIBTVPPH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(c1ccccn1)N1CC2CNCC2C1
InChIKey: KPURMDWMUNJNJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1CC2CNCC2C1
InChIKey: FPPMNAOECAYTAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.28, ALogP 0.98, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CC3CNCC3C2)cc1
InChIKey: LMURERRHDMDFGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 246.31, ALogP 0.99, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)N1CC2CNCC2C1
InChIKey: OWQGYUFKEMELBK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Apparent antagonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as inhibition of nicotine-induced calcium flux by calcium4-based FLIPR assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 308.38, ALogP 2.77, HBA 3, HBD 1, PSA 41.57, QED 0.95
Compound (SMILES): O=C(c1ccccc1)N1CC2CNCC(C2)C1
InChIKey: BNXKZZZGHZDNKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.31, ALogP 1.37, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1ccc(C(=O)N2CC3CNCC(C3)C2)cc1
InChIKey: QVUMHMHDZSGOQN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.34, ALogP 1.38, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC(C2)C1
InChIKey: OWGALOIRPXUFMD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 231.3, ALogP 0.76, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(c1ccncc1)N1CC2CNC(C2)C1
InChIKey: SXXVFTHHNPFWFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 217.27, ALogP 0.52, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(c1ccc(F)o1)N1CC2CNCC2C1
InChIKey: YRJXIUNIRVSCPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1cc(F)co1)N1CC2CNCC2C1
InChIKey: PLQXXAVXCSTSDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1occc1F)N1CC2CNCC2C1
InChIKey: WXFJHDPNAFRAND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)o1)N1CC2CNCC2C1
InChIKey: GTUIQNHJSXQMKW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1cc(Cl)co1)N1CC2CNCC2C1
InChIKey: HLOGNWFNJMJTFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1occc1Cl)N1CC2CNCC2C1
InChIKey: XXKYVKOMLITFKH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(Br)o1)N1CC2CNCC2C1
InChIKey: GGPRUUQFBUCJMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1cc(Br)co1)N1CC2CNCC2C1
InChIKey: NMIYWOZAHQVTIW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1occc1Br)N1CC2CNCC2C1
InChIKey: CRCWSASAEVRBQR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): N#Cc1ccc(C(=O)N2CC3CNCC3C2)o1
InChIKey: HSPGCGUPFQHASA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): N#Cc1coc(C(=O)N2CC3CNCC3C2)c1
InChIKey: FEXICIZLMMJVEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): N#Cc1ccoc1C(=O)N1CC2CNCC2C1
InChIKey: ZJSCNDMSVCKOLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC3C2)o1
InChIKey: VGHRMGBKIWAGMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 220.27, ALogP 0.88, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): Cc1ccoc1C(=O)N1CC2CNCC2C1
InChIKey: XCORZZYKCQYSQJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 220.27, ALogP 0.88, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1ccc(F)o1)N1CC2CNCC(C2)C1
InChIKey: YTKDGWHLDZNCMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1cc(F)co1)N1CC2CNCC(C2)C1
InChIKey: OWGROKMAKCBXPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1occc1F)N1CC2CNCC(C2)C1
InChIKey: ZAVZYZZLAYQHQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)o1)N1CC2CNCC(C2)C1
InChIKey: AFIZEQKQIKDZQH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1cc(Cl)co1)N1CC2CNCC(C2)C1
InChIKey: UBBGAHHMACAFKM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1occc1Cl)N1CC2CNCC(C2)C1
InChIKey: WYTGRFGLIURWGC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1ccc(Br)o1)N1CC2CNCC(C2)C1
InChIKey: NEWJHZNVOKNDPN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): O=C(c1cc(Br)co1)N1CC2CNCC(C2)C1
InChIKey: YLTFIHQASWBABS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): O=C(c1occc1Br)N1CC2CNCC(C2)C1
InChIKey: MTYYINDDZCLHDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): N#Cc1ccc(C(=O)N2CC3CNCC(C3)C2)o1
InChIKey: VTZZSDWXGJOEAU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 245.28, ALogP 0.83, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): N#Cc1coc(C(=O)N2CC3CNCC(C3)C2)c1
InChIKey: MVICTLGKGURDRL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 245.28, ALogP 0.83, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): N#Cc1ccoc1C(=O)N1CC2CNCC(C2)C1
InChIKey: FUTCURITYYGPTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 245.28, ALogP 0.83, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC(C3)C2)o1
InChIKey: ORHMDEPRGDBBCN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09483
Assay: Radioligand Binding: The binding of [3H]MLA was measured using a modification of the methods of Davies et al., Neuropharmacol. 38: 679 (1999). [3H]MLA (Specific Activity=25-35 Ci/mmol) was obtained from Tocris. The binding of [3H]MLA was determined using a 2 h incubation at 21 C. Incubations were conducted in 48-well micro-titre plates and contained about 200 Î¼g of protein per well in a final incubation volume of 300 uL. The incubation buffer was PBS and the final concentration of [3H]MLA was 5 nM. The binding reaction was terminated by filtration of the protein containing bound ligand onto glass fiber filters (GF/B, Brandel) using a Brandel Tissue Harvester at room temperature. Filters were soaked in de-ionized water containing 0.33% polyethyleneimine to reduce non-specific binding. Each filter was washed with PBS (3x1 mL) at room temperature. Non-specific binding was determined by inclusion of 50 uM non-radioactive MLA in selected wells.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 234.3, ALogP 1.27, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): Cc1ccoc1C(=O)N1CC2CNCC(C2)C1
InChIKey: FDNXWEUROWLDDO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.3, ALogP 1.27, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(F)o1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: SCQZRFDFSKEVKQ-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 224.24, ALogP 0.85, HBA 3, HBD 1, PSA 45.48, QED 0.77