lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCCN2CCOCC2)o1
InChIKey: BGFSLZQPGRUXPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.52, ALogP 3.66, HBA 8, HBD 2, PSA 101.75, QED 0.43
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1)c1ccccc1F
InChIKey: JZLFWWQOPQHUPT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 457.48, ALogP 3.79, HBA 7, HBD 2, PSA 92.52, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1)c1ccccc1
InChIKey: SAWMYGXCPFQAHP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.49, ALogP 3.65, HBA 7, HBD 2, PSA 92.52, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCCN3CCC(F)CC3)o2)cc1)c1ccccc1F
InChIKey: PEIFUGDCVSOBAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 455.51, ALogP 4.75, HBA 6, HBD 2, PSA 83.29, QED 0.45
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: DVSHFWXFFQZMQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 478.92, ALogP 5.11, HBA 5, HBD 1, PSA 85.36, QED 0.48
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1ccc(OC(C)C)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: BMNVEEDDNQYYJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 537, ALogP 5.9, HBA 6, HBD 1, PSA 94.59, QED 0.34
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: PIUFZZFLAWXNQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 553, ALogP 5.14, HBA 7, HBD 1, PSA 103.82, QED 0.32
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1ccc(OCC(=O)N(CC)CC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: QJYLTDWYLMHVJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 608.08, ALogP 5.36, HBA 7, HBD 1, PSA 114.9, QED 0.27
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)CCc1ccc(OCCN2CCCC2=O)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: VMUKGUNRCWERMX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 606.06, ALogP 5.12, HBA 7, HBD 1, PSA 114.9, QED 0.3
Compound (SMILES): COCCCS(=O)(=O)NC(=O)CCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIKey: VVYWWDYJVGLJJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 554.97, ALogP 3.99, HBA 8, HBD 1, PSA 113.05, QED 0.35
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(F)c2)n1
InChIKey: FDHSURWKOPVKQI-XZOQPEGZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.61, ALogP 5.35, HBA 5, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccccc2)n1
InChIKey: HZQAUGPSUMNSMF-LOSJGSFVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 507.63, ALogP 5.07, HBA 5, HBD 0, PSA 54.26, QED 0.49
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(Cc2ccccc2)n1
InChIKey: RRCOLRWNEODLST-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 521.66, ALogP 5.13, HBA 5, HBD 0, PSA 54.26, QED 0.47
Compound (SMILES): Cc1n[nH]c(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n1
InChIKey: RMRKDMGWEDWQSO-RBUKOAKNSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 431.53, ALogP 3.61, HBA 4, HBD 1, PSA 65.12, QED 0.81
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: BGCCYGFALRFDOR-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 555.11, ALogP 6.64, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2C)n1
InChIKey: YRHPPMMDYQCAKS-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 555.11, ALogP 6.64, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(C)c(Cl)c2)n1
InChIKey: ZNXQGTBBKARIEB-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 555.11, ALogP 6.64, HBA 4, HBD 0, PSA 41.37, QED 0.36
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cccc(Cl)c2)n1
InChIKey: RUZFWRMNCUTJGG-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 541.09, ALogP 6.33, HBA 4, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2)n1
InChIKey: UBXRKHNWPBAFAR-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 541.09, ALogP 6.33, HBA 4, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)N2CCC(c3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)CC2)[C@H](c2ccc(F)cc2F)C1
InChIKey: XVTHIKWKZYCYJU-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 595.06, ALogP 7.04, HBA 4, HBD 0, PSA 41.37, QED 0.3
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)N2CCC(c3nnnn3-c3ccc(Cl)cc3)CC2)[C@H](c2ccc(F)cc2F)C1
InChIKey: RDAVRUJBMYLHPO-XZOQPEGZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.04, ALogP 4.81, HBA 6, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)cc(Cl)c2)n1
InChIKey: CWGUTASCGOXMTO-IZZNHLLZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 575.53, ALogP 6.99, HBA 4, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: FVBOMFGKCNJCQX-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 575.53, ALogP 6.99, HBA 4, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: AHPRRLHNTJTUJE-BJKOFHAPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 575.53, ALogP 6.99, HBA 4, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: DXVPBLVBEAAZRB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 484.6, ALogP 5.47, HBA 7, HBD 1, PSA 94.59, QED 0.4
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)C3CC3)cc2)cc(C(=O)Nc2ncc(F)s2)c1
InChIKey: AIMSCTYIXVWYHH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 502.59, ALogP 5.61, HBA 7, HBD 1, PSA 94.59, QED 0.38
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: FTAUVKBULYPEQD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 529.64, ALogP 4.55, HBA 8, HBD 1, PSA 107.06, QED 0.41
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C(=O)Nc2ncc(F)s2)c1
InChIKey: PIBYTEJAZPZECT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 547.63, ALogP 4.69, HBA 8, HBD 1, PSA 107.06, QED 0.39
Compound (SMILES): CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: SXULOFMDIKNXLM-BGYRXZFFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by spectrometric analysis
Measurement: EC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 557.69, ALogP 5.33, HBA 8, HBD 1, PSA 107.06, QED 0.35
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)Nc1cccc2ccccc12)OCc1ccccc1
InChIKey: YUDMNBGWEUOHDH-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 559.76, ALogP 7.86, HBA 6, HBD 2, PSA 80.32, QED 0.12
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)NC1CCCCC1)OCc1ccccc1
InChIKey: KFMLRAIAFITFPN-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 515.75, ALogP 6.52, HBA 6, HBD 2, PSA 80.32, QED 0.22
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1
InChIKey: SYFAJGRALIQLIN-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 592.81, ALogP 7.83, HBA 8, HBD 2, PSA 93.21, QED 0.11
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)Nc1ccccc1-c1ccccc1)OCc1ccccc1
InChIKey: ACUWVRCSFNITIR-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 585.8, ALogP 8.37, HBA 6, HBD 2, PSA 80.32, QED 0.11
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)Nc1ccc(-c2ccccc2)cc1)OCc1ccccc1
InChIKey: SXVZONWVMNOAAL-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 585.8, ALogP 8.37, HBA 6, HBD 2, PSA 80.32, QED 0.11
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCc1ccc(-c2ccccc2)cc1)OCc1ccccc1
InChIKey: UZYVYQVCEJPZIL-HKBQPEDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 600.81, ALogP 8.48, HBA 7, HBD 1, PSA 77.52, QED 0.08
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)NC1c2ccccc2-c2ccccc21)OCc1ccccc1
InChIKey: GWXHXSXBGRTVBY-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 597.81, ALogP 7.95, HBA 6, HBD 2, PSA 80.32, QED 0.11
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCC1c2ccccc2-c2ccccc21)OCc1ccccc1
InChIKey: LESWZIUDNUOCCQ-YTTGMZPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 612.82, ALogP 8.42, HBA 7, HBD 1, PSA 77.52, QED 0.08
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIKey: LPZMLMHRLOMORI-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 569.71, ALogP 6.72, HBA 9, HBD 1, PSA 120.66, QED 0.07
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCc1cccc([N+](=O)[O-])c1)OCc1ccccc1
InChIKey: XOOMCDHIQORXDU-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 569.71, ALogP 6.72, HBA 9, HBD 1, PSA 120.66, QED 0.07
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCc1ccc2ccccc2c1)OCc1ccccc1
InChIKey: NCISJBWLFTVHAQ-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 574.77, ALogP 7.96, HBA 7, HBD 1, PSA 77.52, QED 0.09
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCc1cccc2ccccc12)OCc1ccccc1
InChIKey: TZAABCIWJURFOM-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 574.77, ALogP 7.96, HBA 7, HBD 1, PSA 77.52, QED 0.09
Compound (SMILES): O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCc1c2ccccc2cc2ccccc12)OCc1ccccc1
InChIKey: IRTOMYGXXONMNA-XIFFEERXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 in presence of dithiothreitol by HDAC fluorescent assay
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 624.83, ALogP 9.12, HBA 7, HBD 1, PSA 77.52, QED 0.05
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C(N)=O)c5)cc4)csc23)cn1
InChIKey: MJMJYGWCNKSGSI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.56, ALogP 4.69, HBA 7, HBD 4, PSA 140.95, QED 0.29
Compound (SMILES): CC(C)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: IAMWPQBDRXGGEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.6, ALogP 6.85, HBA 6, HBD 3, PSA 97.86, QED 0.24
Compound (SMILES): CC(C)CCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: CAQMYVREIKAKFV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.63, ALogP 7.24, HBA 6, HBD 3, PSA 97.86, QED 0.21
Compound (SMILES): CS(=O)(=O)CCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: DYBGLIINTRJUKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 550.64, ALogP 5.24, HBA 8, HBD 3, PSA 132, QED 0.25
Compound (SMILES): Nc1ncc(-c2cnn(CCN3CCCCC3)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: RQYYSAWYJHRJJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.68, ALogP 6.68, HBA 7, HBD 3, PSA 101.1, QED 0.21
Compound (SMILES): CN1CCC(n2cc(-c3cnc(N)c4c(-c5ccc(NC(=O)Nc6cccc(F)c6)cc5)csc34)cn2)C1=O
InChIKey: QVKHNBHYHIHMIH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 541.61, ALogP 5.6, HBA 7, HBD 3, PSA 118.17, QED 0.27
Compound (SMILES): C[C@@H](O)Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: XHORJSJFHVABEA-OAHLLOKOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.58, ALogP 5.57, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): Nc1ncc(-c2cnn(CCCN3CC[C@@H](O)C3)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: OASNOJDJXITQNB-XMMPIXPASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR using 1 mM ATP by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.68, ALogP 5.65, HBA 8, HBD 4, PSA 121.33, QED 0.19
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: PGCWTDKPSMHVRB-LQHZEQFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 480.58, ALogP 3.46, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: VZJZIOZPNFVHDL-NRXNADSASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 611.83, ALogP 6.73, HBA 8, HBD 2, PSA 88.24, QED 0.24
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: ZFBSLYPINNXDRW-BKRLQIJFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 611.85, ALogP 7.18, HBA 7, HBD 2, PSA 88.24, QED 0.3
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1cnc2ccccc2n1
InChIKey: KASJPGYSYMYJSW-ZSXXSPPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 606.79, ALogP 6.06, HBA 8, HBD 2, PSA 101.13, QED 0.27
Compound (SMILES): C[C@]12Cc3cnn(C4CCCCC4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1cnc2ccccc2n1
InChIKey: SZJYHPOTLGTTKL-ZSXXSPPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 612.84, ALogP 6.58, HBA 8, HBD 2, PSA 101.13, QED 0.31
Compound (SMILES): C[C@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COc1cnc2ccccc2n1
InChIKey: ZWEGMHMBDONGHD-ZSXXSPPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 590.72, ALogP 5.35, HBA 8, HBD 2, PSA 110.36, QED 0.32
Compound (SMILES): Cc1nc(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6C6CCCCC6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)sc1C
InChIKey: XOVPRYUTQXRIKG-FVCHITHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 595.88, ALogP 6.71, HBA 8, HBD 2, PSA 88.24, QED 0.37
Compound (SMILES): C=CCn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: HFOSVWGMDAANMO-KTZZAVQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-induced IL8 production
Measurement: IC50 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 634.85, ALogP 6.65, HBA 8, HBD 2, PSA 93.17, QED 0.17
Compound (SMILES): c1ccc(-n2cc(-c3ccnc4ccccc34)cn2)cc1
InChIKey: GLJRDKAYQYOCDN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1ccc2c(-c3cn[nH]c3)ccnc2c1
InChIKey: PJKFKLYKZFIEHG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Fc1ccccc1-n1cc(-c2ccnc3ccccc23)cn1
InChIKey: GYLQALWWVWBMCV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 289.31, ALogP 4.23, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): Fc1cccc(-n2cc(-c3ccnc4ccccc34)cn2)c1
InChIKey: KXVWIKGCRKCOCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 289.31, ALogP 4.23, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): Fc1ccc(-n2cc(-c3ccnc4ccccc34)cn2)cc1
InChIKey: RSENJFCYTSPZME-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 289.31, ALogP 4.23, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): c1ccc(-n2cc(-c3ccnc4ccccc34)cn2)nc1
InChIKey: RYNJVAAFSBRXKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 272.31, ALogP 3.48, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1csc(-n2cc(-c3ccnc4ccccc34)cn2)c1
InChIKey: AHNRUDWDLSZAGN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in BHK cells assessed as potentiation of glutamate-induced calcium mobilization by FLIPR analysis
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 277.35, ALogP 4.15, HBA 4, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(O)nc(N)n2)cc1
InChIKey: RHUOPLLLMLLDEH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as uric acid formation using xanthine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 217.23, ALogP 1.44, HBA 5, HBD 2, PSA 81.26, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(O)nc(N)n2)cc1OC
InChIKey: WHXFNLBTHUVWTP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as uric acid formation using xanthine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 30250 nM (pChEMBL 4.519999980926514)
Descriptors: MW 247.25, ALogP 1.45, HBA 6, HBD 2, PSA 90.49, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(S)nc(N)n2)cc1OC
InChIKey: PTCSMONBDOALIH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as uric acid formation using xanthine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 263.32, ALogP 2.03, HBA 6, HBD 2, PSA 70.26, QED 0.65
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1cnc(-c2ccc(Oc3ccccc3)cc2)o1
InChIKey: KZPIYAKKXGNBLF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.56, ALogP 5.94, HBA 6, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: BYNSUKLYDXXPMP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 476.62, ALogP 6.41, HBA 6, HBD 1, PSA 62.66, QED 0.32
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1cnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: DQVODWYBMLOUOV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.62, ALogP 6.41, HBA 6, HBD 1, PSA 62.66, QED 0.32
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)cc2)s1
InChIKey: ISWMRJKYFBBRCA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.61, ALogP 5.4, HBA 6, HBD 1, PSA 62.66, QED 0.51
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)c(C)c2)s1
InChIKey: KNHKZZXNDFIVNF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 456.63, ALogP 5.71, HBA 6, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CCc1cc(-c2cnc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)s2)ccc1OC(C)C
InChIKey: QXLQHWYZLGVWIT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 470.66, ALogP 5.97, HBA 6, HBD 1, PSA 62.66, QED 0.42
Compound (SMILES): CCCc1cc(-c2cnc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)s2)ccc1OC(C)C
InChIKey: NVRLOSOYANECHY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 484.69, ALogP 6.36, HBA 6, HBD 1, PSA 62.66, QED 0.36
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)c(C(C)C)c2)s1
InChIKey: IHEPINRNMSOEHR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 484.69, ALogP 6.53, HBA 6, HBD 1, PSA 62.66, QED 0.37
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)c(F)c2)s1
InChIKey: UANMETQVLPLQQP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 460.6, ALogP 5.54, HBA 6, HBD 1, PSA 62.66, QED 0.48
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIKey: BLMAVCYCFPRDFN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 477.05, ALogP 6.06, HBA 6, HBD 1, PSA 62.66, QED 0.43
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(C(C)C)c(C)c2)s1
InChIKey: XCCACOBCIHTRPK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 440.63, ALogP 6.05, HBA 5, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(O[C@@H](C)CC)c(C)c2)s1
InChIKey: PSEDOFJDSPPLRN-INIZCTEOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.66, ALogP 6.1, HBA 6, HBD 1, PSA 62.66, QED 0.41
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(O[C@H](C)CC)c(C)c2)s1
InChIKey: PSEDOFJDSPPLRN-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.66, ALogP 6.1, HBA 6, HBD 1, PSA 62.66, QED 0.41
Compound (SMILES): CCc1cc(CN2CC(C(=O)O)C2)sc1-c1cnc(-c2ccc(OC(C)C)c(C)c2)s1
InChIKey: DIFHMHFQLWIJPW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.63, ALogP 5.71, HBA 6, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CCc1nc(CN2CC(C(=O)O)C2)ccc1-c1ncc(-c2ccc(OC(C)C)c(C)c2)s1
InChIKey: UDCLHZPCEHKPQE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 451.59, ALogP 5.05, HBA 6, HBD 1, PSA 75.55, QED 0.52
Compound (SMILES): CCc1cc(-c2cnc(-c3ccc(CN4CC(C(=O)O)C4)nc3CC)s2)ccc1OC(C)C
InChIKey: OTXPTQOIOSTKDG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.62, ALogP 5.3, HBA 6, HBD 1, PSA 75.55, QED 0.46
Compound (SMILES): CCc1nc(CN2CC(C(=O)O)C2)ccc1-c1cnc(-c2ccc(OC(C)C)c(C)c2)s1
InChIKey: UJXLXABCTKQSAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 451.59, ALogP 5.05, HBA 6, HBD 1, PSA 75.55, QED 0.52
Compound (SMILES): CCc1nc(CN2CC(C(=O)O)C2)ccc1-c1cnc(-c2ccc(CC(C)C)c(C)c2)s1
InChIKey: MUIJYEMVESWHAI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 449.62, ALogP 5.46, HBA 5, HBD 1, PSA 66.32, QED 0.49
Compound (SMILES): CCc1cc(-c2ncc(-c3ccc(CN4CC(C(=O)O)C4)nc3CC)s2)ccc1CC(C)C
InChIKey: SFEQUQRTUGYUNI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 463.65, ALogP 5.71, HBA 5, HBD 1, PSA 66.32, QED 0.44
Compound (SMILES): Br.CNCc1cc2cc(OCc3ccccc3)ccc2n1C
InChIKey: SJSRXMCCRXASHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 3.48, HBA 3, HBD 1, PSA 26.19, QED 0.77
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIKey: NHTIOXWTVFQGNA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 3.82, HBA 3, HBD 0, PSA 17.4, QED 0.64
Compound (SMILES): CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIKey: OBAYJKZODDXLKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.45, ALogP 4.21, HBA 3, HBD 0, PSA 17.4, QED 0.63
Compound (SMILES): C=C=CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C.O=C(O)C(=O)O
InChIKey: WQSWCKIXEHSNBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.45, ALogP 4.53, HBA 3, HBD 0, PSA 17.4, QED 0.59
Compound (SMILES): C#CCNCc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: GHGSZJZALQWADH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 3.47, HBA 2, HBD 2, PSA 37.05, QED 0.54
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: RDFDFPKQCZKUQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.39, ALogP 3.81, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: NCBXXDBYXVOGJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 4.2, HBA 2, HBD 1, PSA 28.26, QED 0.69
Compound (SMILES): C#CCN1CCc2nc3ccccc3c(N)c2C1
InChIKey: FNQHORSBFVUWPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 237.31, ALogP 1.81, HBA 3, HBD 1, PSA 42.15, QED 0.77
Compound (SMILES): C#CCN1CCc2nc3nc(Cl)c(C#N)cc3c(N)c2C1
InChIKey: MMEHIXBZEXCRJR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.75, ALogP 1.73, HBA 5, HBD 1, PSA 78.83, QED 0.64
Compound (SMILES): C#CCN1CCc2nc3nc(OC)c(C#N)cc3c(N)c2C1
InChIKey: AMRDLNVIBQUEIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 293.33, ALogP 1.08, HBA 6, HBD 1, PSA 88.06, QED 0.83
Compound (SMILES): C#CCN1CCc2nc3nc(N(C)C)c(C#N)cc3c(N)c2C1
InChIKey: PYEGNFZGBZTQCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 306.37, ALogP 1.14, HBA 6, HBD 1, PSA 82.07, QED 0.84
Compound (SMILES): C#CCN1CCc2nc3nc(N4CCCC4)c(C#N)cc3c(N)c2C1
InChIKey: MMPJDGQUUIZMGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 332.41, ALogP 1.68, HBA 6, HBD 1, PSA 82.07, QED 0.84
Compound (SMILES): C#CCN1CCc2nc3nc(N4CCCCC4)c(C#N)cc3c(N)c2C1
InChIKey: UQPSZGFXWACLJE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 346.44, ALogP 2.07, HBA 6, HBD 1, PSA 82.07, QED 0.84
Compound (SMILES): CCN(CC)CCCNc1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)o1
InChIKey: LRMBVHMILAILMV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.48, ALogP 4.27, HBA 6, HBD 2, PSA 83.29, QED 0.48
Compound (SMILES): CN(C)CCCNc1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)o1
InChIKey: WXOPEGWACKZBCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.43, ALogP 3.49, HBA 6, HBD 2, PSA 83.29, QED 0.58
Compound (SMILES): CC(C)NCCCNc1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)o1
InChIKey: HNVXTPUNOIQFKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.45, ALogP 3.93, HBA 6, HBD 3, PSA 92.08, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCCC3)o2)cc1)c1ccccc1F
InChIKey: RVBJTTMGDQOZRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.52, ALogP 4.81, HBA 6, HBD 2, PSA 83.29, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)c1ccccc1
InChIKey: ZCHYBMZXJGWTPA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.5, ALogP 4.28, HBA 6, HBD 2, PSA 83.29, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)c1ccccc1Cl
InChIKey: RCLZRXYPQNWCKU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.95, ALogP 4.93, HBA 6, HBD 2, PSA 83.29, QED 0.48
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1
InChIKey: HTPIPWUANWBTNQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.53, ALogP 4.59, HBA 6, HBD 2, PSA 83.29, QED 0.52
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)N1CCCCC1)C2
InChIKey: OMTOBJCCJYIKKY-PHZGNYQRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 352.48, ALogP 1.92, HBA 4, HBD 2, PSA 73.91, QED 0.74
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)N1CCCC1)C2
InChIKey: NQUDHBYQLXOBRO-QKDCVEJESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 1.53, HBA 4, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)N1CCOCC1)C2
InChIKey: ZEALSROZHZHFPF-QKDCVEJESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.45, ALogP 0.77, HBA 5, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1ccncc1)C2
InChIKey: CNKJJNBBRLFLBB-PHZGNYQRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 1.55, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](NCCNC(=O)c1cccs1)C2
InChIKey: MBWMYGSPBJUFLX-ZSOGYDGISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.47, ALogP 2.22, HBA 5, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)COc3cc(F)ccc32)CC1
InChIKey: BWAKMLKESHKOHK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 348.46, ALogP 3.84, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCCC3)cc2)nc1-c1ccc(F)c(Cl)c1
InChIKey: FLGYNZOQSVWEIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 440.95, ALogP 5.85, HBA 5, HBD 1, PSA 50.28, QED 0.5
Compound (SMILES): Cc1cnc(Nc2ccc(N(C)C3CCN(C)CC3)cc2)nc1-c1ccc(F)c(Cl)c1
InChIKey: JWXGFEWBPUXKHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant His-tagged AXL kinase using fluorescein-labelled poly-GT as substrate after 60 mins by TR-FRET analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.97, ALogP 5.52, HBA 5, HBD 1, PSA 44.29, QED 0.57