lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIKey: JPKALYCLEWVYQU-JCNLHEQBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.57, ALogP 5.7, HBA 7, HBD 3, PSA 87.89, QED 0.43
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIKey: TULXVNWJSSBZFX-JCNLHEQBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 486.57, ALogP 4.94, HBA 8, HBD 3, PSA 97.12, QED 0.45
Compound (SMILES): CCO[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIKey: CVIOLLGCPOIEAU-SAABIXHNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.54, ALogP 4.96, HBA 8, HBD 2, PSA 86.12, QED 0.5
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIKey: IHQQQWLUGXQOPI-WKILWMFISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 521.59, ALogP 3.47, HBA 9, HBD 3, PSA 123.06, QED 0.43
Compound (SMILES): C[C@]1(O)CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIKey: WDKKBALXHJZPGS-CWSKOGRWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 458.51, ALogP 4.31, HBA 8, HBD 3, PSA 97.12, QED 0.52
Compound (SMILES): CC(C)(O)[C@H]1CC[C@@H](c2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)C1
InChIKey: JPJFWEVMWXMYLI-CABCVRRESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 457.53, ALogP 4.85, HBA 7, HBD 2, PSA 85.09, QED 0.57
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-MGPQQGTHSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of hexa-His-tagged JNK2 expressed in baculoviral system using GST-tagged cJun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: YEBFCGFMUQJOCV-QEJZJMRPSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of hexa-His-tagged JNK2 expressed in baculoviral system using GST-tagged cJun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.5, ALogP 3.67, HBA 8, HBD 3, PSA 105.99, QED 0.49
Compound (SMILES): C[C@H](NC(=O)CCN1CCN(c2cccc(F)c2)CC1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: WZDDRSQDYCTGTA-AWEZNQCLSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated angiotensin3 cleavage in mouse plasma using Mca-Ala-Lys-Dnp as substrate for 8 mins by LC/MS analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.37, ALogP 4.4, HBA 4, HBD 2, PSA 64.26, QED 0.57
Compound (SMILES): C[C@H](NC(=O)CCN1CCN(c2ccc(F)cc2)CC1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: ZUNUCWDMFHWMIM-AWEZNQCLSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated angiotensin3 cleavage in mouse plasma using Mca-Ala-Lys-Dnp as substrate for 8 mins by LC/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.37, ALogP 4.4, HBA 4, HBD 2, PSA 64.26, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)O)[C@@H](C)c1ccc(-c2cn[nH]c2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: YWDZSZRFFJXKOI-OKHZJLECSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated angiotensin3 cleavage in mouse plasma using Mca-Ala-Lys-Dnp as substrate for 8 mins by LC/MS analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 543.46, ALogP 4.5, HBA 5, HBD 5, PSA 135.79, QED 0.22
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1
InChIKey: YIEVWZCZMDYKQH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 524.71, ALogP 5.89, HBA 7, HBD 0, PSA 77.32, QED 0.27
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)CC2
InChIKey: ATFPKCCWKBNASV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.56, ALogP 4.47, HBA 3, HBD 0, PSA 28.48, QED 0.7
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIKey: IKGRGZBGVAOKOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 405.59, ALogP 5, HBA 3, HBD 0, PSA 28.48, QED 0.67
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCCC1)CC2
InChIKey: XJMQZFPGUYCTGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.61, ALogP 5.39, HBA 3, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): CCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIKey: PUDOYHVREJTDBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.6, ALogP 5.22, HBA 3, HBD 0, PSA 28.48, QED 0.69
Compound (SMILES): CCCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: LEYYJOBTMJQHCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 423.6, ALogP 4.46, HBA 4, HBD 0, PSA 37.71, QED 0.73
Compound (SMILES): CC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C2CCCC2)CC4)CC1
InChIKey: NQVZYJPSQLRLKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 4253 nM (pChEMBL 5.369999885559082)
Descriptors: MW 365.52, ALogP 4.34, HBA 2, HBD 1, PSA 39.34, QED 0.86
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CCN(C3CCCC3)C2)CC1
InChIKey: AMHQJYVBDKPZSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 379.55, ALogP 4.35, HBA 3, HBD 0, PSA 28.48, QED 0.78
Compound (SMILES): CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIKey: TVKWKGUKDRRICW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 393.58, ALogP 4.83, HBA 3, HBD 0, PSA 28.48, QED 0.75
Compound (SMILES): CCCC(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: DORYOPLPKBBLFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Partial agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 451.61, ALogP 4.49, HBA 5, HBD 0, PSA 54.78, QED 0.69
Compound (SMILES): CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: LCLHWAFOYICJIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 487.67, ALogP 3.64, HBA 6, HBD 0, PSA 71.85, QED 0.64
Compound (SMILES): CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIKey: JLIPXPWKQFJTPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.67, ALogP 4.4, HBA 5, HBD 0, PSA 62.62, QED 0.65
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCCC3)C2)CC1
InChIKey: MPUHRMVUUZAIMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.61, ALogP 3.62, HBA 5, HBD 0, PSA 62.62, QED 0.73
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCOCC3)C2)CC1
InChIKey: GZBNSNLOUUIGBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 459.61, ALogP 2.86, HBA 6, HBD 0, PSA 71.85, QED 0.71
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2
InChIKey: BZYPOSYJBZSSOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.64, ALogP 4.01, HBA 5, HBD 0, PSA 62.62, QED 0.7
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C(C)C)CCN(C3CCOCC3)C2)CC1
InChIKey: XKSUFUUEUFNEJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.67, ALogP 3.64, HBA 6, HBD 0, PSA 71.85, QED 0.66
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3ccccc3)CCN(C3CCOCC3)C2)CC1
InChIKey: DVKUHMWHFDIMJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 521.68, ALogP 4.29, HBA 6, HBD 0, PSA 71.85, QED 0.51
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)N(C)C)CCN(C3CCCC3)C2)CC1
InChIKey: HBNFLNXIXRTYTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.66, ALogP 3.47, HBA 5, HBD 0, PSA 65.86, QED 0.68
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)N(C)C)CCN(C3CCOCC3)C2)CC1
InChIKey: IOBGWHNZXXNBCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 488.65, ALogP 2.71, HBA 6, HBD 0, PSA 75.09, QED 0.66
Compound (SMILES): CCOc1ccc(Cn2c3c(c4cc(C(=O)N5CCC(C)CC5)ccc42)CN(C2CCOCC2)CC3)cc1
InChIKey: ZZPRUFQKSMSCLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 EBNA cells by [35S]GTPgamma binding assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 515.7, ALogP 5.5, HBA 5, HBD 0, PSA 46.94, QED 0.44
Compound (SMILES): C[N+](C)(CCO)Cc1cn(CCCCn2c3ccccc3c3ccc4c(C=O)c[nH]c4c32)nn1.O=C([O-])C(F)(F)F
InChIKey: DEFUUVXPCRPGPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human recombinant His6-tagged PIM3 expressed in Sf21 cells using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 459.57, ALogP 3.73, HBA 6, HBD 2, PSA 88.73, QED 0.19
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4Br)CC3)nn2)c1
InChIKey: WXFQEONJOQLPLU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 = 18259 nM (pChEMBL 4.739999771118164)
Descriptors: MW 455.31, ALogP 4.05, HBA 6, HBD 1, PSA 88.44, QED 0.62
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4I)CC3)nn2)c1
InChIKey: RZWTWXUTZXSMLZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 502.31, ALogP 3.89, HBA 6, HBD 1, PSA 88.44, QED 0.53
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)c(F)cc4Br)CC3)nn2)c1
InChIKey: GFXZMOOBBBEVIL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 = 8264 nM (pChEMBL 5.079999923706055)
Descriptors: MW 491.29, ALogP 4.33, HBA 6, HBD 1, PSA 88.44, QED 0.53
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1
InChIKey: SXCZVZBSIYFIES-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): O=C(O)c1ccc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)nc1
InChIKey: LWUCRQYELCMTGR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): O=C(O)Cc1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1
InChIKey: QRBORTBSPFTFBT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 487.33, ALogP 4.12, HBA 6, HBD 1, PSA 88.44, QED 0.56
Compound (SMILES): O=C(O)c1cncc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2)c1
InChIKey: XOUHTFHLCHSXCX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 = 9422 nM (pChEMBL 5.03000020980835)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): O=C(O)c1cncc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)cn2)c1
InChIKey: KEPSLZQTCUYSFZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 = 6715 nM (pChEMBL 5.170000076293945)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2)c1
InChIKey: STTTWRHBLPZGHA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 = 2412 nM (pChEMBL 5.619999885559082)
Descriptors: MW 472.31, ALogP 4.79, HBA 5, HBD 1, PSA 75.55, QED 0.58
Compound (SMILES): O=C(O)c1cncc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1
InChIKey: LDBGXPILVWESEX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 = 4466 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.29, ALogP 3.58, HBA 7, HBD 1, PSA 101.33, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ZBQSQLZJIGVCBL-CPNJWEJPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell based voltage clamp assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 432.5, ALogP 5.02, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta40 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-OOZHPRAUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 7643 nM (pChEMBL 5.119999885559082)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccccc2)ccc1-n1cnc(C)c1
InChIKey: YMAZXVWZNQULOZ-DEDYPNTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 430.51, ALogP 3.86, HBA 7, HBD 1, PSA 72.11, QED 0.67
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cccc(F)c2)ccc1-n1cnc(C)c1
InChIKey: FHSGKNPVQHFIIM-YBFXNURJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccccc2F)ccc1-n1cnc(C)c1
InChIKey: WHTOUULQSYTABS-XDHOZWIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)O)[C@@H](C)c1ccc(OCC(F)(F)F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: FKWPGEGCJMMOCU-QAJFTPDKSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated angiotensin3 cleavage in mouse plasma using Mca-Ala-Lys-Dnp as substrate for 8 mins by LC/MS analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 575.42, ALogP 5.05, HBA 5, HBD 4, PSA 116.34, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(OCC(F)(F)F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: KMBAKONRJYHTSX-QAJFTPDKSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated angiotensin3 cleavage in mouse plasma using Mca-Ala-Lys-Dnp as substrate for 8 mins by LC/MS analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 574.43, ALogP 5.01, HBA 5, HBD 4, PSA 122.13, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1cccc(C#N)c1)NC(=O)C(C)(C)N)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: HHWAUSQFFUKNRI-BUXKBTBVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 487.39, ALogP 3.38, HBA 5, HBD 4, PSA 136.69, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1cccc(C#N)c1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: SBNJTQIIYNZCHX-BONVTDFDSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated angiotensin3 cleavage in mouse plasma using Mca-Ala-Lys-Dnp as substrate for 8 mins by LC/MS analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.29, ALogP 3.49, HBA 4, HBD 3, PSA 107.59, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCC(C)(C)N)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: LOYJEEBYLAQGGE-GKVSMKOHSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated angiotensin3 cleavage in mouse plasma using Mca-Ala-Lys-Dnp as substrate for 8 mins by LC/MS analysis
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 524.5, ALogP 5.65, HBA 4, HBD 4, PSA 95.83, QED 0.23
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: DNGAWUMPQLYJTP-TZPNTHKFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 552.51, ALogP 5.74, HBA 4, HBD 4, PSA 112.9, QED 0.22
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: VAZZKCHOLHYDOP-NPGVVQFXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 467.4, ALogP 5.84, HBA 3, HBD 3, PSA 83.8, QED 0.33
Compound (SMILES): Fc1ccccc1-c1nc2ccc(C3(c4ccccc4)CC3)nc2s1
InChIKey: DCBBXRFSJCTLPY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 346.43, ALogP 5.58, HBA 3, HBD 0, PSA 25.78, QED 0.48
Compound (SMILES): O=C(O)CNCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: VENLOUUVGMBXRA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 433.51, ALogP 4.75, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: QZEFMXVLUXINLH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 390.44, ALogP 5.28, HBA 4, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): O=C(O)CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: FQYFGWGKFYQDOL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 418.49, ALogP 5.59, HBA 4, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): O=C(O)CCCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1
InChIKey: KOPIRZFQEIFTSN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing chimeric Gq/i5 G-protein assessed as Ca2+ release by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.52, ALogP 5.98, HBA 4, HBD 1, PSA 63.08, QED 0.39
Compound (SMILES): CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOC1)CC2
InChIKey: WQKRVODUOZJARR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by voltage ion flux electrophysiological assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.67
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOC1)CC2
InChIKey: OINCQRGOMJVZHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by voltage ion flux electrophysiological assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.61, ALogP 2.86, HBA 6, HBD 0, PSA 71.85, QED 0.7
Compound (SMILES): CC1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CCN(C3CCOCC3)C2)CC1
InChIKey: IGBCISBWUNCTNY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by voltage ion flux electrophysiological assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 395.55, ALogP 3.59, HBA 4, HBD 0, PSA 37.71, QED 0.78
Compound (SMILES): Cn1c2c(c3cc(C(=O)N4CCCCC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: AWPMNXJSXFCGSV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by voltage ion flux electrophysiological assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 381.52, ALogP 3.34, HBA 4, HBD 0, PSA 37.71, QED 0.8
Compound (SMILES): COc1cc2c(cc1O)CN1CCc3cc(OC)c(O)cc3[C@@H]1C2.Cl
InChIKey: HAKNGBRWEMIEOT-RSAXXLAASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)CN1CCc3cc(OC)c(O)cc3[C@H]1C2.Cl
InChIKey: HAKNGBRWEMIEOT-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): O=C(OCC1CCCN(CCCCCOc2ccc(Cl)cc2)C1)c1ccccc1-c1ccccc1
InChIKey: YKZDMLCIOFCGLI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 492.06, ALogP 7.13, HBA 4, HBD 0, PSA 38.77, QED 0.21
Compound (SMILES): COc1ccc(OCCCCCN2CCCC(COC(=O)c3ccccc3-c3ccccc3)C2)cc1
InChIKey: SHHRWPOJKZHHQS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.64, ALogP 6.48, HBA 5, HBD 0, PSA 48, QED 0.22
Compound (SMILES): O=C(OCC1CCCNC1)c1ccccc1-c1ccccc1
InChIKey: UEUFLTPFECVUGW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 295.38, ALogP 3.51, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CN1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
InChIKey: STHCUWXBGLTFDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C[N+]1(C)CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
InChIKey: DMOZCNCWTVAMKU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 324.44, ALogP 4, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): O=C(CCC1CCCNC1)c1ccccc1-c1ccccc1
InChIKey: WHBDIGLBPWKFTF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 293.41, ALogP 4.32, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): [N-]=[N+]=NCCCN1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
InChIKey: AJSHLWHIUSWBIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 378.48, ALogP 4.92, HBA 4, HBD 0, PSA 78.3, QED 0.21
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-n1cc(-c2ccccc2)nn1
InChIKey: FKHKCGMDDVEIHO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 480.61, ALogP 5.44, HBA 6, HBD 0, PSA 60.25, QED 0.3
Compound (SMILES): CC1(C)OC2C3CC(C2O1)N(CCCc1ccccc1)CC3OC(=O)c1ccccc1-c1ccccc1
InChIKey: DYBHFDPCBZIYBM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 497.64, ALogP 5.74, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OC2CN(CCCc3ccccc3)C3CC2C2OC(C)(C)OC23)C1=O
InChIKey: LIKCYCHKAZBWPB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 532.64, ALogP 3.97, HBA 7, HBD 0, PSA 85.38, QED 0.39
Compound (SMILES): CCN1CC(OC(=O)c2ccccc2N2C(=O)CC(C)C2=O)C2CC1C1OC(C)(C)OC21
InChIKey: KIWMQFVGCTUQCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 442.51, ALogP 2.36, HBA 7, HBD 0, PSA 85.38, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1-c1ccccc1)C1CCCN(CCCc2ccccc2)C1
InChIKey: WOUXZHGLRQTXSF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 412.58, ALogP 5.31, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): O=C(CCc1ccccc1)N1CCCC(CN(Cc2ccccc2-c2ccccc2)Cc2ccccc2-c2ccccc2)C1
InChIKey: WJKUPKIGLHZQON-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 578.8, ALogP 8.89, HBA 2, HBD 0, PSA 23.55, QED 0.16
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1cccc2ccccc12
InChIKey: MLPVILGCQPXNEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 463.62, ALogP 7.01, HBA 3, HBD 0, PSA 29.54, QED 0.26
Compound (SMILES): C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)C1=O
InChIKey: NRYVVKQFWADNAT-UNMCSNQZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 448.56, ALogP 4.09, HBA 5, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C1=O
InChIKey: NRYVVKQFWADNAT-IFMALSPDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 448.56, ALogP 4.09, HBA 5, HBD 0, PSA 66.92, QED 0.45
Compound (SMILES): CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCc3c[nH]c4ccccc34)C2)C1=O
InChIKey: IQUGSVUQLUMNAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 473.57, ALogP 4.18, HBA 5, HBD 1, PSA 82.71, QED 0.41
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(C#N)cc2)ccc1-n1cnc(C)c1
InChIKey: OPHICEWCHQQLDC-CIAFOILYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 455.52, ALogP 3.73, HBA 8, HBD 1, PSA 95.9, QED 0.63
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: IVHPMGRSWKGUQU-QGMBQPNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 466.49, ALogP 4.14, HBA 7, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: OVUOEIDUATYWDY-CAOOACKPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.48, ALogP 4.27, HBA 7, HBD 1, PSA 72.11, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cn2)ccc1-n1cnc(C)c1
InChIKey: BWRYOPQHNVLWIK-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 449.49, ALogP 3.39, HBA 8, HBD 1, PSA 85, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cncc(F)c2)ccc1-n1cnc(C)c1
InChIKey: PYIFQPHKHQKXCO-QGMBQPNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 449.49, ALogP 3.39, HBA 8, HBD 1, PSA 85, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@@]3(c2ccc(F)cc2)[C@@H](C)O)ccc1-n1cnc(C)c1
InChIKey: ZSXIXOQFSWLHFD-VDERSNIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 462.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@@]3(c2ccc(F)cc2)[C@H](C)O)ccc1-n1cnc(C)c1
InChIKey: ZSXIXOQFSWLHFD-UPYDVREFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): COC[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIKey: LCLGRGSZAHBYKL-MMINWYLUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 462.52, ALogP 4.65, HBA 7, HBD 0, PSA 61.11, QED 0.53
Compound (SMILES): CNC[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
InChIKey: IPZDAOANJKXYFV-MMINWYLUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.54, ALogP 4.22, HBA 7, HBD 1, PSA 63.91, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: IVPXROGYDJMEFP-XHBHTSLYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 475.57, ALogP 4.57, HBA 7, HBD 0, PSA 55.12, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CNCCO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: FNTBTXYBTABABP-XHBHTSLYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.57, ALogP 3.59, HBA 8, HBD 2, PSA 84.14, QED 0.47
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)C(C)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: KYXYOHPAGQAELB-NAAOHXBZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.58, ALogP 4.48, HBA 7, HBD 0, PSA 72.19, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CN(C)S(C)(=O)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: LZSBLSJQJHXKLB-XHBHTSLYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 539.63, ALogP 3.9, HBA 8, HBD 0, PSA 89.26, QED 0.45
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated notch signaling in HEK293 cells transfected with human APP Swedish and London mutation and Notch1 with truncated extracellular EGF repeat domain assessed as production of notch intracellular domain by MSD-based sandwich immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COCCCN1C(/C=C/c2ccc(-n3cnc(C)c3)c(OC)c2)=NOC1(C)c1ccc(F)cc1
InChIKey: RKQWUFNXVWGBIH-NTUHNPAUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 464.54, ALogP 4.9, HBA 7, HBD 0, PSA 61.11, QED 0.42
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(OCCOc3cc(F)ccc3Br)no2)n1
InChIKey: JEBGQQOXUZUQEM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in OATP-deficient human HepG2 cells by whole cell assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 428.17, ALogP 1.77, HBA 9, HBD 1, PSA 125.39, QED 0.53
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(OCCCOc3cc(F)ccc3Br)no2)n1
InChIKey: PDACCUWRIROUSQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in OATP-deficient human HepG2 cells by whole cell assay
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 442.2, ALogP 2.16, HBA 9, HBD 1, PSA 125.39, QED 0.5
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(OCCCCOc3cc(F)ccc3Br)no2)n1
InChIKey: QJNCFCLBUYBNAC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in OATP-deficient human HepG2 cells by whole cell assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.23, ALogP 2.55, HBA 9, HBD 1, PSA 125.39, QED 0.46
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(OCCOCc3cc(F)ccc3Br)no2)n1
InChIKey: IHSFEAIIZWODTO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in OATP-deficient human HepG2 cells by whole cell assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.2, ALogP 1.91, HBA 9, HBD 1, PSA 125.39, QED 0.49
Compound (SMILES): O=C(O)Cn1nnc(-c2nnc(OCCCOc3cc(F)ccc3Br)s2)n1
InChIKey: SDIPUBGRBALQOW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in OATP-deficient human HepG2 cells by whole cell assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 459.26, ALogP 2.03, HBA 10, HBD 1, PSA 125.14, QED 0.48