lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: QSWPVDOFQLHOFV-WURCSOMXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 714.88, ALogP 3.54, HBA 9, HBD 4, PSA 186.07, QED 0.16
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LFIFGNCFEBAIHA-XSAWFYHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 884, ALogP 0.28, HBA 10, HBD 10, PSA 308.24, QED 0.05
Compound (SMILES): CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: YOSDIEMVUOHXLT-OOWXYQDFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 789.03, ALogP 3.01, HBA 10, HBD 4, PSA 183.32, QED 0.18
Compound (SMILES): COc1ccc2oc(C(=O)NNS(=O)(=O)c3ccccc3)cc2c1
InChIKey: NFVIIMVEICCLCH-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.36, ALogP 2.06, HBA 5, HBD 2, PSA 97.64, QED 0.69
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](C)C(=O)OC(CO)CO
InChIKey: YORONRYIMYLVCT-FQPARAGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Potency at CB1 receptor in rat brain by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.58, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): CCCCC[C@@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: PWUXIWBJRPNBHD-BNVVKXJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 460.54, ALogP 0.31, HBA 10, HBD 5, PSA 154.65, QED 0.26
Compound (SMILES): CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: PWUXIWBJRPNBHD-CRFWSCARSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 460.54, ALogP 0.31, HBA 10, HBD 5, PSA 154.65, QED 0.26
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc2cc(Br)ccc2[nH]1
InChIKey: VXMNBGNEIRUIFQ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.25, ALogP 2.55, HBA 3, HBD 3, PSA 91.06, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(C(=O)NNS(=O)(=O)c3ccccc3)cc2c1
InChIKey: RESCSGTUEWOWPC-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 345.38, ALogP 1.8, HBA 4, HBD 3, PSA 100.29, QED 0.61
Compound (SMILES): Cc1ccccc1S(=O)(=O)NNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VIWWOGDYLRQLOO-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 363.83, ALogP 2.75, HBA 3, HBD 3, PSA 91.06, QED 0.62
Compound (SMILES): Oc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: YSVCQFYCUWODIY-RBBKRZOGSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.96, ALogP 4.78, HBA 6, HBD 1, PSA 56.51, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)C4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: FQBRFEMDBUBWQS-WNQWXAGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 458.52, ALogP -0.08, HBA 10, HBD 5, PSA 154.65, QED 0.37
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccncn3)c(-c3ccc(F)cc3)nc2c1
InChIKey: SHEWZMZBEABHCY-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 347.4, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): N#Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: DVNOSJQRKOSAQS-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 330.33, ALogP 3.05, HBA 6, HBD 1, PSA 92.89, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: FSIMWMZEBKRAMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.99, ALogP 5.36, HBA 6, HBD 2, PSA 93.21, QED 0.32
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc2ccccc2[nH]1
InChIKey: QHWADCNKIODHPB-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 315.35, ALogP 1.79, HBA 3, HBD 3, PSA 91.06, QED 0.64
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cnc2ccccc2c1
InChIKey: PONXYZVEDOUDEF-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 327.37, ALogP 1.86, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1ccc2ncccc2c1
InChIKey: YPRPLJAGGWUKMX-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 327.37, ALogP 1.86, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: JKEKHMHZOGHMCB-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 462.25, ALogP -0.38, HBA 9, HBD 4, PSA 134.42, QED 0.35
Compound (SMILES): CNC(=O)c1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: KOOYTOMPIPMGEP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 486.93, ALogP 5.35, HBA 5, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): O=C([O-])/C=C(/c1ccc(F)cc1)c1ccc(Sc2cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1[O-].[Na+].[Na+]
InChIKey: CLYUUVDUVBNKJH-QXKJJGPWSA-L
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 550.42, ALogP 6.65, HBA 4, HBD 3, PSA 77.76, QED 0.24
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: UZMVNVNNMNSBTP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 559.69, ALogP 6.95, HBA 5, HBD 0, PSA 91.13, QED 0.22
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc2cc(Br)ccc2o1
InChIKey: JOCNMQRPWDDDHH-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.23, ALogP 2.82, HBA 4, HBD 2, PSA 88.41, QED 0.67
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cc2cc(Cl)ccc2o1
InChIKey: JNFQSGVBUUEPHJ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of human BCATc
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 350.78, ALogP 2.71, HBA 4, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): CC(=O)NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: IWKYADYEFPLAEG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500.96, ALogP 5.63, HBA 5, HBD 2, PSA 76.14, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: PXJWGKDQRNBYKI-HUHPYHTRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 622.83, ALogP 3.45, HBA 7, HBD 4, PSA 159.77, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: NDQAQUAWHJQVGE-HZPWIFGKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 656.85, ALogP 3.65, HBA 7, HBD 4, PSA 159.77, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: ZUSJEPYDXSSIAZ-NHVLHDLVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 694.89, ALogP 3.53, HBA 9, HBD 4, PSA 186.07, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: JWIOGOVPAFUFAB-OKNAZKIESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 708.92, ALogP 3.92, HBA 9, HBD 4, PSA 186.07, QED 0.15
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2n1
InChIKey: GZOVJNIKHQXVIU-FDJWOJMMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LO
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 472.47, ALogP 4.81, HBA 7, HBD 1, PSA 97.74, QED 0.45
Compound (SMILES): O=c1cc(-c2ccoc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2o1
InChIKey: REHATZSDMAYYGC-LZYPDUGYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LO
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.45, ALogP 4.49, HBA 7, HBD 1, PSA 91.27, QED 0.44
Compound (SMILES): Nc1cccc2c(-c3ccncc3)c[nH]c12
InChIKey: NVYSWJKBWRBXSR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): Cc1[nH]c2ccccc2c1-c1ccncc1
InChIKey: NMPHKIHQOKMIKF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 208.26, ALogP 3.54, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Cc1[nH]c2cc(N)ccc2c1-c1ccncc1
InChIKey: AAIHLDQORIUJKB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LFIFGNCFEBAIHA-JCOUAQLOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 884, ALogP 0.28, HBA 10, HBD 10, PSA 308.24, QED 0.05
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1
InChIKey: AITZMTQUXXOZQF-QYEGGPJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC4R expressed in HEK293 cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 620.21, ALogP 4.97, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: GOTBKWCJQKETSF-MVCOBIKQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 712.89, ALogP 2.32, HBA 8, HBD 4, PSA 183.32, QED 0.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LTNSZIYAGMZDDY-GUNATADUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 869.98, ALogP -0.06, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: DHHNOGVSFWQJFY-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 377.42, ALogP 3.67, HBA 6, HBD 0, PSA 55.55, QED 0.53
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCNCC4)ccn23)n1
InChIKey: XLJZIYPUEKTXOQ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 388.45, ALogP 3.65, HBA 6, HBD 2, PSA 81.13, QED 0.56
Compound (SMILES): CS(=O)(=O)CCC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: UZGXHZBWNFJHQD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 579.05, ALogP 5.36, HBA 7, HBD 2, PSA 110.28, QED 0.26
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)c2ccc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIKey: CDYGFQRKMFZWKB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LO
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 548.86, ALogP 7.72, HBA 4, HBD 1, PSA 50.44, QED 0.21
Compound (SMILES): O=c1cc(-c2ccoc2)c2ccc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIKey: PUNOGAHUBMXANZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LO
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504.38, ALogP 6.66, HBA 5, HBD 1, PSA 63.58, QED 0.25
Compound (SMILES): C[C@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCCO)[C@H](O)C3)CCC[C@@]21C
InChIKey: MBXSPMOLIYZPJV-SKBXKLKZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha-25-(OH)2D3 from rat recombinant VDR
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.7, ALogP 5.46, HBA 4, HBD 4, PSA 80.92, QED 0.36
Compound (SMILES): C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCCO)[C@H](O)C3)CCC[C@@]21C
InChIKey: MBXSPMOLIYZPJV-GPEBKTLMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha-25-(OH)2D3 from rat recombinant VDR
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 460.7, ALogP 5.46, HBA 4, HBD 4, PSA 80.92, QED 0.36
Compound (SMILES): CN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIKey: RVEPECICCMOVHO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 402.48, ALogP 3.99, HBA 6, HBD 1, PSA 72.34, QED 0.56
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(Cl)ccn23)n1
InChIKey: TWVAJKWYBILSBH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 339.76, ALogP 3.83, HBA 5, HBD 1, PSA 69.1, QED 0.6
Compound (SMILES): COC(=O)CCCC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1
InChIKey: SMSOSQRBSNFBDH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 573.02, ALogP 6.27, HBA 7, HBD 2, PSA 102.44, QED 0.17
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCCC[C@@H]1C(N)=O
InChIKey: LXTAEWNPSMNHDX-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.91, ALogP 4.01, HBA 6, HBD 2, PSA 93.37, QED 0.6
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIKey: QWUFMTBYPAMVOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human polymorphonuclear leukocyte
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 514.42, ALogP 7.06, HBA 4, HBD 1, PSA 50.44, QED 0.23
Compound (SMILES): Oc1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1
InChIKey: SNBBROUTMGTRAU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.89, ALogP 4.4, HBA 6, HBD 2, PSA 66.85, QED 0.66
Compound (SMILES): Cn1c(=O)cc(NC2CCN(C/C=C/c3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: UGDQKRGYVYUTTP-VMPITWQZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.95, ALogP 4.78, HBA 4, HBD 1, PSA 37.27, QED 0.66
Compound (SMILES): O=C(O[C@@H]1OC[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: XQNFOUUSFRMWPI-CPSNIHODSA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL21 DE3 measured after 4 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 758.55, ALogP 1.34, HBA 21, HBD 12, PSA 357.19, QED 0.07
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1C(N)=O
InChIKey: MRMPJCJPMMLVBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.88, ALogP 2.86, HBA 7, HBD 2, PSA 102.6, QED 0.6
Compound (SMILES): COC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: LJNUYDJKKBIGJB-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.9, ALogP 3.11, HBA 7, HBD 2, PSA 102.6, QED 0.52
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N5CCNCC5)cc4)s3)cc(C)c2C)CC1
InChIKey: PFFUHUKZADCSFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 592.79, ALogP 4.02, HBA 8, HBD 2, PSA 97.88, QED 0.4
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: MAFMSYWPKNBAHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.7, ALogP 7.45, HBA 5, HBD 0, PSA 74.06, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)N(C)C
InChIKey: QANFVYUCQKENPQ-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.93, ALogP 4.08, HBA 6, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): COCOCCC=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: IWGVBEGLKWWMLK-KUDHUPCOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha-25-(OH)2D3 from rat recombinant VDR
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.75, ALogP 6.09, HBA 5, HBD 3, PSA 79.15, QED 0.18
Compound (SMILES): Cn1cc(C#N)c2ccc(NS(=O)(=O)Cc3ccccc3)cc21
InChIKey: HKYLPBJXOJKYGD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 325.39, ALogP 2.99, HBA 4, HBD 1, PSA 74.89, QED 0.8
Compound (SMILES): CN(C(=O)Nc1cccc2c(C#N)cn(C)c12)c1ccccc1
InChIKey: MRYZDULMMXGENE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 304.35, ALogP 3.72, HBA 3, HBD 1, PSA 61.06, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc2c(-c3ccncc3)c[nH]c2c1
InChIKey: HFXZBVKGWWNQBD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 266.3, ALogP 3.41, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)N4CCNCC4)ncnc32)[C@H](O)[C@@H]1N
InChIKey: VWPGXXNJBZSNKH-QLBZUPSYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 560.02, ALogP -0.77, HBA 12, HBD 5, PSA 181.78, QED 0.23
Compound (SMILES): Cn1cc(C#N)c2cccc(Nc3nc4ccccc4o3)c21
InChIKey: ROTNAMDZWMVJDY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 288.31, ALogP 3.93, HBA 5, HBD 1, PSA 66.78, QED 0.61
Compound (SMILES): c1ccc(-c2ccc3c(-c4ccncc4)c[nH]c3c2)cc1
InChIKey: QPUYBWAAFGEKSG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 270.34, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cccc2c(-c3ccncc3)c[nH]c12)c1ccccc1
InChIKey: CUXHGUUKNRNHJA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 349.42, ALogP 4.03, HBA 3, HBD 2, PSA 74.85, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc2c(-c3ccncc3)c[nH]c2c1)c1ccccc1
InChIKey: KLBVGFXEGSFHOZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 349.42, ALogP 4.03, HBA 3, HBD 2, PSA 74.85, QED 0.58
Compound (SMILES): [11CH3]Nc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-BJUDXGSMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid in human AD cortical tissue
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): COc1cc(CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc(C(=O)N2CCN(C(C)=O)CC2)c1
InChIKey: MCOTWBOPJHLZIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 553.71, ALogP 4.07, HBA 8, HBD 1, PSA 95.08, QED 0.42
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Nc3cccc(OC)c3)c2)C1=O
InChIKey: GIVJUCUMMPCAOP-IARZGTGTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of beta-amyloid peptide production in CHO N9 cell line
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 536.72, ALogP 5, HBA 5, HBD 3, PSA 113.76, QED 0.33
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(OC)ccc4OC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LLUUNKJMRSWRIY-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 444.45, ALogP -0.18, HBA 11, HBD 4, PSA 152.88, QED 0.39
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC)ncnc32)O1
InChIKey: HHCGVVLQOZFLBA-KEHGIVTQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 292.3, ALogP -0.74, HBA 8, HBD 3, PSA 114.19, QED 0.68
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Cl)cc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: XDUXEVVHZJCQJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 558.13, ALogP 4.71, HBA 7, HBD 1, PSA 85.85, QED 0.42
Compound (SMILES): CC(C)C[C@H](CN)Cc1nnn[nH]1
InChIKey: CWSXPZYRFGYVBO-ZETCQYMHSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from alpha-2delta calcium channel in pig brain membrane
Measurement: IC50 = 1587 nM (pChEMBL 5.800000190734863)
Descriptors: MW 183.26, ALogP 0.36, HBA 4, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)cc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RJDNDRUEKNQQDJ-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 453.29, ALogP 1.11, HBA 9, HBD 4, PSA 134.42, QED 0.45
Compound (SMILES): COc1ccc([C@H](CN(C)C)[Si]2(O)CCCCC2)cc1
InChIKey: KIXBFSFRCBHKLN-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 293.48
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)C[C@@H]1O
InChIKey: GZCOXDOPZBCNKO-OOZYFLPDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 292.3, ALogP -0.74, HBA 8, HBD 3, PSA 114.19, QED 0.68
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1NC(C)=O
InChIKey: MTZPFZPILJRXFE-GQYFUAMRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 349.35, ALogP -1.62, HBA 9, HBD 4, PSA 143.29, QED 0.52
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)cc(C)c2C)CC1
InChIKey: FZWLAIJGXFHQJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 551.74, ALogP 4.67, HBA 7, HBD 1, PSA 85.85, QED 0.43
Compound (SMILES): NCC(CC(=O)O)Cc1ccsc1
InChIKey: DZFWQAKTRWBNFX-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from alpha-2delta calcium channel in pig brain membrane
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 199.28, ALogP 1.34, HBA 3, HBD 2, PSA 63.32, QED 0.75
Compound (SMILES): NCC(CC(=O)O)Cc1ccco1
InChIKey: JASKMEUWYOXVFB-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from alpha-2delta calcium channel in pig brain membrane
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 183.21, ALogP 0.87, HBA 3, HBD 2, PSA 76.46, QED 0.71
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CC[C@H](OC(=O)Cc3cc(=O)oc4cc(N(C)C)ccc34)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QVSXUCZWUUCHJC-IXTNMUCTSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3 kinase p110alpha/p85-alpha complex
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 659.69, ALogP 4.29, HBA 12, HBD 0, PSA 151.79, QED 0.2
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCc4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: WRGHDZUIUGKOIV-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibitory activity against PKG
Measurement: IC50 = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 452.54, ALogP 5.27, HBA 6, HBD 1, PSA 58.35, QED 0.36
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)O)ncnc32)[C@H](O)[C@@H]1N
InChIKey: QTAUUWSYRMVXFM-NCLAMWEWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 491.89, ALogP -0.11, HBA 11, HBD 5, PSA 186.74, QED 0.28
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCC(N)=O)ncnc32)[C@H](O)[C@@H]1N
InChIKey: YDUKIINBZMKEPQ-NCLAMWEWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 490.91, ALogP -0.71, HBA 11, HBD 5, PSA 192.53, QED 0.27
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCN2CCOC2=O)CCC3)cc1
InChIKey: FBIQASFAEYMVBJ-SSEXGKCCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 644.77, ALogP 4.27, HBA 9, HBD 1, PSA 102.04, QED 0.24
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCOC(C)=O)CCC3)cc1
InChIKey: QTZPBDZFGJCOEY-SSEXGKCCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 617.74, ALogP 4.38, HBA 9, HBD 1, PSA 98.8, QED 0.2
Compound (SMILES): COCCCN1C(=O)COc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIKey: WKNXTOXSVTVKNH-HHHXNRCGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 619.72, ALogP 3.83, HBA 9, HBD 1, PSA 108.03, QED 0.24
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(=O)CN(C)c1ccc([N+](=O)[O-])c2nonc12
InChIKey: YQOIVBRBVRWIRB-YMYCCPJLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3 kinase p110alpha/p85-alpha complex
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 620.57, ALogP 3.1, HBA 14, HBD 0, PSA 194.41, QED 0.21
Compound (SMILES): CN(CC(=O)O[C@@H]1CC(=O)c2coc3c2[C@@]1(C)c1ccc2c(c1C3=O)CCC2=O)c1ccc([N+](=O)[O-])c2nonc12
InChIKey: ZNCVAFNQSVANHZ-NGOKVRLYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3 kinase p110alpha/p85-alpha complex
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 556.49, ALogP 3.34, HBA 12, HBD 0, PSA 175.95, QED 0.2
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)N4CCCCC4)ncnc32)[C@H](O)[C@@H]1N
InChIKey: PMUBSXLLCRCEPC-BINBFKAUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 559.03, ALogP 0.81, HBA 11, HBD 4, PSA 169.75, QED 0.31
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: WICQDDCNCVTFDX-VJGNERBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.67, ALogP 5.06, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): NCC(CC(=O)O)Cc1ccoc1
InChIKey: CZUZSIQSURACNQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from alpha-2delta calcium channel in pig brain membrane
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 183.21, ALogP 0.87, HBA 3, HBD 2, PSA 76.46, QED 0.71
Compound (SMILES): NC[C@H](CC(=O)O)Cc1ccco1
InChIKey: JASKMEUWYOXVFB-ZETCQYMHSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from alpha-2delta calcium channel in pig brain membrane
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 183.21, ALogP 0.87, HBA 3, HBD 2, PSA 76.46, QED 0.71
Compound (SMILES): CCC(=O)OCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIKey: GSKJXPTZYJBTHL-SSEXGKCCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 631.77, ALogP 4.77, HBA 9, HBD 1, PSA 98.8, QED 0.18
Compound (SMILES): COCCCN1C(=O)COc2ccc(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIKey: OKAUHDJQKYCWBT-HHHXNRCGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 635.78, ALogP 4.54, HBA 9, HBD 1, PSA 98.8, QED 0.18
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CC(=O)O)C(=O)CO3)cc1
InChIKey: XTVVJSSQHZOGSY-XMMPIXPASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 605.64, ALogP 2.87, HBA 9, HBD 2, PSA 136.1, QED 0.26
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CC[C@H](OC(=O)CN(C)c3ccc([N+](=O)[O-])c4nonc34)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: KEVHMUKRLYZRKU-WQTLYCGOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3 kinase p110alpha/p85-alpha complex
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 664.62, ALogP 3.46, HBA 15, HBD 0, PSA 203.64, QED 0.15
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12
InChIKey: PWDRROVTSUCBEV-ZLVPXDONSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3 kinase p110alpha/p85-alpha complex
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 615.64, ALogP 3.93, HBA 11, HBD 0, PSA 142.56, QED 0.29
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-]
InChIKey: SVWWALKTOHAUAD-MHMFGPJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94A mutant expressed in COS7 cells
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 535.31, ALogP 1.73, HBA 9, HBD 3, PSA 162.95, QED 0.19
Compound (SMILES): Cc1cc(COc2ccc(C#N)cc2)c2c(N)c(C(N)=O)sc2n1
InChIKey: JJFLCXKXCKIYKX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 338.39, ALogP 2.74, HBA 6, HBD 2, PSA 115.02, QED 0.76
Compound (SMILES): COc1ccc(OCc2cc(C)nc3sc(C(N)=O)c(N)c23)cc1
InChIKey: MHMMSKQYFIZWHS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 343.41, ALogP 2.87, HBA 6, HBD 2, PSA 100.46, QED 0.74
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C1CCCCC1
InChIKey: ITQXAONDFWOMPJ-IBVKSMDESA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.62, ALogP 5.77, HBA 5, HBD 1, PSA 67.59, QED 0.44
Compound (SMILES): O=C(O)c1cccc(-n2ccnc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: LDUHSQSKATZTOV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 404.85, ALogP 5.47, HBA 4, HBD 1, PSA 64.35, QED 0.46
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1
InChIKey: RBLCKVWSBGCRJN-KWRHIPAJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC4R expressed in HEK293 cells
Measurement: Ki = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 616.18, ALogP 5.6, HBA 5, HBD 1, PSA 68.78, QED 0.24
Compound (SMILES): CCN(CC)CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1
InChIKey: HWYQOUFONYZMHA-QVGGVDQBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC4R expressed in HEK293 cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 650.7, ALogP 5.53, HBA 5, HBD 2, PSA 67.92, QED 0.27
Compound (SMILES): Cc1cccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIKey: HIHDGPOEEVGMGH-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.51, ALogP 3.89, HBA 4, HBD 2, PSA 91.22, QED 0.66
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: ITIXDWVDFFXNEG-JHOUSYSJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells after 180 mins by gamma counting
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 869.66, ALogP 4.41, HBA 8, HBD 5, PSA 176.47, QED 0.17
Compound (SMILES): Cc1cc(CC(C)C)nc2sc(C(N)=O)c(N)c12
InChIKey: AXXNTFJEXBNCPU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 263.37, ALogP 2.48, HBA 4, HBD 2, PSA 82, QED 0.89
Compound (SMILES): CCCCc1cc(C)c2c(N)c(C(N)=O)sc2n1
InChIKey: JOVMGNJYHJEUSS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.37, ALogP 2.63, HBA 4, HBD 2, PSA 82, QED 0.89
Compound (SMILES): CCOC(=O)c1cc(C(C)(C)C)nc2sc(C(N)=O)c(N)c12
InChIKey: CABAICBOANELKL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 321.4, ALogP 2.45, HBA 6, HBD 2, PSA 108.3, QED 0.84
Compound (SMILES): O=C(O)c1cccc(-n2ncnc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: MTKGUKLKEDNQSQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 405.84, ALogP 4.86, HBA 5, HBD 1, PSA 77.24, QED 0.5
Compound (SMILES): CN1C(=O)C(NC(=O)N2CCC(n3c(O)nc4ccccc43)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: VGQYNXXXCZGDOW-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 508.58, ALogP 3.93, HBA 6, HBD 2, PSA 103.06, QED 0.44
Compound (SMILES): N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)NO)C(=O)O
InChIKey: PWFBZASPUNGGAM-KVQBGUIXSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of cobalt substituted Bacillus subtilis LuxS
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 268.29, ALogP -2.25, HBA 7, HBD 6, PSA 153.11, QED 0.16
Compound (SMILES): OC1CN(Cc2ccccc2Br)CCC1N1CCN(c2ccccc2)CC1
InChIKey: VJRSTFDCSIUBGZ-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.39, ALogP 3.21, HBA 4, HBD 1, PSA 29.95, QED 0.81
Compound (SMILES): N[C@@H](CCSC[C@H](O)[C@@H](O)C(=O)NO)C(=O)O
InChIKey: PWFBZASPUNGGAM-HCWXCVPCSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of cobalt substituted Bacillus subtilis LuxS
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 268.29, ALogP -2.25, HBA 7, HBD 6, PSA 153.11, QED 0.16
Compound (SMILES): COc1cc(OC)cc(-c2cccc(-c3ccc(O)cc3)c2)c1
InChIKey: MWVCWBDXUJZBEC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: DVOYYJOBWWTHGZ-HHHXNRCGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 522.61, ALogP 4.05, HBA 4, HBD 2, PSA 97.35, QED 0.54
Compound (SMILES): OC1CN(Cc2cccc(Br)c2)CCC1N1CCN(c2ccccc2)CC1
InChIKey: ZBAZGRKSPONLTP-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 430.39, ALogP 3.21, HBA 4, HBD 1, PSA 29.95, QED 0.81
Compound (SMILES): C=CCN1CCC(O)C(N2CCN(c3ccccc3)CC2)C1
InChIKey: JXNAAONLLYWBKP-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT transfected in PC12 cell line
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 301.43, ALogP 1.43, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): Cn1nc(C(C)(C)C)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: AXTSKSFFQDLFDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.77, ALogP 3.08, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): CC(C)=CCN1c2ccccc2[C@]2(CC=C(C)C)CCN(C)[C@H]12
InChIKey: NUWYFFDZPIGJJO-RTWAWAEBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE after 20 mins by Ellman's method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 310.49, ALogP 4.73, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CCCCC1(C(=O)O)CCc2c1[nH]c1c(C)ccc(C#N)c21
InChIKey: VQOPOVBNNLJNSI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 296.37, ALogP 3.81, HBA 2, HBD 2, PSA 76.88, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(C(N)=O)c(N)o2)cc1
InChIKey: SYVRWWKNUWWNGI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 259.31, ALogP 2.32, HBA 4, HBD 2, PSA 95.14, QED 0.86
Compound (SMILES): NC(=O)c1ccc(-c2nc(C(N)=O)c(N)o2)cc1
InChIKey: VCPNMLBEDFGMHM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 246.23, ALogP 0.12, HBA 5, HBD 3, PSA 138.23, QED 0.71
Compound (SMILES): NC(=O)c1nc(-c2ccccc2Cl)oc1N
InChIKey: KEIVLNXXRKUTIF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 237.65, ALogP 1.68, HBA 4, HBD 2, PSA 95.14, QED 0.83