lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)c1cc(CNC(=O)C(C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: HTZKPKLJYLELSH-OJQMSQGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 540.66, ALogP 3.29, HBA 5, HBD 3, PSA 121.6, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2nc([C@](C)(N)Cc3ccccc3)no2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: VUPFGNXZZQQIIN-KWMCUTETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 551.64, ALogP 4.18, HBA 7, HBD 2, PSA 131.42, QED 0.32
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1nc2ccccc2[nH]1
InChIKey: BJXHMWHTAMWFJD-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.47, ALogP 3.08, HBA 5, HBD 4, PSA 102.93, QED 0.34
Compound (SMILES): O=C(CCc1nc2ccccc2[nH]1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: PZDKHJUNKHEOJC-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 2647 nM (pChEMBL 5.579999923706055)
Descriptors: MW 429.52, ALogP 3.39, HBA 5, HBD 4, PSA 102.93, QED 0.29
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)OCc1nc2ccccc2[nH]1
InChIKey: QRZJOFWXOQQWKV-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 431.5, ALogP 3.57, HBA 6, HBD 4, PSA 112.16, QED 0.3
Compound (SMILES): Cn1c(CCC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)nc2ccccc21
InChIKey: YDWFSEKAZCJKNR-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 443.55, ALogP 3.41, HBA 6, HBD 3, PSA 92.07, QED 0.33
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CF)[C@@H](OC)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: HWOLQSQGJBCFFY-SSSFQFABSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 410.87, ALogP 3.09, HBA 5, HBD 2, PSA 68.15, QED 0.77
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3OC(CO)(CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: VDTAFRVZXXUACU-ZRNYENFQSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 424.88, ALogP 0.82, HBA 7, HBD 5, PSA 119.61, QED 0.47
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@]4(CCCO4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: DDOXILQISMHBNE-URYYLNOGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.5, ALogP 2.81, HBA 5, HBD 3, PSA 79.15, QED 0.74
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3OC4(CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: LVXRZEAKFCKSGM-CZYKHXBRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.47, ALogP 2.83, HBA 4, HBD 3, PSA 69.92, QED 0.78
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3OC4(CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: FDFVSQGTXOEPAL-CGXNFDGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.45, ALogP 2.28, HBA 5, HBD 3, PSA 79.15, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1cccc(F)c1)N2
InChIKey: TUTZJRZGILWWMS-ZPWCZAOQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 339.45, ALogP 5.76, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1cccc(Cl)c1)N2
InChIKey: PXZJGWHGYKHETP-ZPWCZAOQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.91, ALogP 6.27, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SYMOYSCFZYAWFM-AJNGGQMLSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 470.58, ALogP -2.23, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)c1ccc(O)c(O)c1O
InChIKey: VHNHVUUGDDIUFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of wild type PI3Kalpha (unknown origin) after 40 mins by kinase-Glo reagent based luminescence assay
Measurement: EC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.69, ALogP 2.88, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(CO)cn4)cc[nH]c3=O)nc12
InChIKey: MAKFAZZTXHJHQS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1R tyrosine kinase expressed in baculovirus system assessed as [33gamma]ATP phosphorylation of poly(Glu/Tyr) substrate after 45 mins by scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 449.52, ALogP 1.86, HBA 8, HBD 4, PSA 124.09, QED 0.34
Compound (SMILES): CNC(=O)c1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1
InChIKey: XEKYHOSJNAOHAC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1R tyrosine kinase expressed in baculovirus system assessed as [33gamma]ATP phosphorylation of poly(Glu/Tyr) substrate after 45 mins by scintillation counting
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 476.54, ALogP 1.73, HBA 8, HBD 4, PSA 132.96, QED 0.32
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCC(N(C)C)CC3)n2)ccc2[nH]ccc12
InChIKey: ICQQDVZUHPTFPS-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 491.64, ALogP 5.58, HBA 6, HBD 2, PSA 83.87, QED 0.35
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCC(O)CC3)n2)ccc2[nH]ccc12
InChIKey: OXPLGRNOXPCLEB-AATRIKPKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 464.57, ALogP 5.01, HBA 6, HBD 3, PSA 100.86, QED 0.37
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(CCO)CC3)n2)ccc2[nH]ccc12
InChIKey: WUJFWMRQXPIJIN-AATRIKPKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 493.62, ALogP 4.16, HBA 7, HBD 3, PSA 104.1, QED 0.34
Compound (SMILES): COCCNCc1cccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)n1
InChIKey: AZHZQWZIQCSEHF-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 438.54, ALogP 4.79, HBA 6, HBD 3, PSA 98.65, QED 0.33
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(C)(O)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LHPGUSGDWUVDIS-XSLRDRNGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 505.43, ALogP 5.46, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(C)(N)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LDJVNPSEBQAQHU-XSLRDRNGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 504.45, ALogP 5.43, HBA 3, HBD 1, PSA 55.56, QED 0.57
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cc3ccccc3)ccc12
InChIKey: UUOMNVRBMQQPLH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 293.37, ALogP 3.89, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12
InChIKey: ORRUGYIZWSJRJU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 5008 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.33, ALogP 4.11, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3cc(Cl)cc(Cl)c3)ccc12
InChIKey: UOMYOKGRZMGKPR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 5413 nM (pChEMBL 5.269999980926514)
Descriptors: MW 348.23, ALogP 5.28, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIKey: BAZMDWORPAMNJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 5498 nM (pChEMBL 5.260000228881836)
Descriptors: MW 363.34, ALogP 4.87, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(SC)cc3)ccc12
InChIKey: RZKXFFCKOVPURJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 7165 nM (pChEMBL 5.139999866485596)
Descriptors: MW 325.44, ALogP 4.69, HBA 3, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(CCc3ccccc3)ccc12
InChIKey: FEGHHCWVRCSXNL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 8525 nM (pChEMBL 5.070000171661377)
Descriptors: MW 307.4, ALogP 4.09, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cc1cc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)nc1N1CCCC1
InChIKey: CWOHROWFYXLUGZ-CQSZACIVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 387.92, ALogP 4.22, HBA 6, HBD 1, PSA 63.05, QED 0.83
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O
InChIKey: OVKZZLHKBZVHBQ-SECBINFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 372.78, ALogP 4.33, HBA 5, HBD 1, PSA 59.81, QED 0.87
Compound (SMILES): COc1nc(C(F)(F)F)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C
InChIKey: KCAYYSLTKCCBHK-SECBINFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 402.8, ALogP 4.34, HBA 6, HBD 1, PSA 69.04, QED 0.81
Compound (SMILES): Cc1nc(OC(F)F)ccc1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O
InChIKey: SCECCMAHQJCALR-SECBINFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 370.79, ALogP 3.92, HBA 6, HBD 1, PSA 69.04, QED 0.83
Compound (SMILES): Cc1cc(OC(F)F)nc(C)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O
InChIKey: YTZHDYJRNDWJEJ-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 384.81, ALogP 4.22, HBA 6, HBD 1, PSA 69.04, QED 0.81
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2noc([C@](C)(N)Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: IFSSCWNNZXMEGN-KWMCUTETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 551.64, ALogP 4.18, HBA 7, HBD 2, PSA 131.42, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)s2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: MPGXVCJGNDJNQR-KWMCUTETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 567.71, ALogP 4.65, HBA 7, HBD 2, PSA 118.28, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ncc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: XWKZFPZEUSXHQE-SONOPUAISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.66, ALogP 4.78, HBA 6, HBD 2, PSA 118.53, QED 0.31
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc2ccnn12
InChIKey: XHNDFNBWFFSSFS-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 401.47, ALogP 2.85, HBA 6, HBD 3, PSA 91.55, QED 0.4
Compound (SMILES): O=C(Cn1ncc(-c2ccccc2)c1-c1ccccc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: CWHICZHLMPSAEJ-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 517.63, ALogP 5.12, HBA 6, HBD 3, PSA 92.07, QED 0.21
Compound (SMILES): O=C(Cn1cccn1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: TVBXJWFTWKKHCT-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 365.44, ALogP 1.78, HBA 6, HBD 3, PSA 92.07, QED 0.5
Compound (SMILES): Cc1ccn(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: XDHYFBIGEHVUPM-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 379.46, ALogP 2.09, HBA 6, HBD 3, PSA 92.07, QED 0.5
Compound (SMILES): CN1C2CCC1CC(=NOC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: KKDOWRPMGFXDPU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 recombinant trypanothione reductase assessed as increase in absorbance at 410 nm due to the formation of TNB
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 354.88, ALogP 5.06, HBA 3, HBD 0, PSA 24.83, QED 0.72
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3OC4(CNC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: LOLWWXQQRJQJES-CZYKHXBRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 383.49, ALogP 1.64, HBA 5, HBD 4, PSA 81.95, QED 0.65
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3OC4(CS(=O)(=O)C4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: OTIGLNIGQTXKNW-CZYKHXBRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.54, ALogP 1.47, HBA 6, HBD 3, PSA 104.06, QED 0.68
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: YAFAFLBOUPHQDL-CZYKHXBRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 384.47, ALogP 2.07, HBA 5, HBD 3, PSA 79.15, QED 0.75
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: DTAFHPYHXXDOPB-CGXNFDGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 386.44, ALogP 1.52, HBA 6, HBD 3, PSA 88.38, QED 0.74
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: FKQCCUQJDVKGGV-ZRNYENFQSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 406.86, ALogP 1.86, HBA 6, HBD 3, PSA 88.38, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: CKFCCXJQYNXYHI-QAETUUGQSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 496.61, ALogP -1.74, HBA 7, HBD 7, PSA 220.96, QED 0.09
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(C(N)=O)cn4)cc[nH]c3=O)nc12
InChIKey: UYXURDMCTIHUQQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1R tyrosine kinase expressed in baculovirus system assessed as [33gamma]ATP phosphorylation of poly(Glu/Tyr) substrate after 45 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.51, ALogP 1.47, HBA 8, HBD 4, PSA 146.95, QED 0.33
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(C(=O)N(C)C)cn4)cc[nH]c3=O)nc12
InChIKey: OWGZIGCUDXOZOS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1R tyrosine kinase expressed in baculovirus system assessed as [33gamma]ATP phosphorylation of poly(Glu/Tyr) substrate after 45 mins by scintillation counting
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 490.57, ALogP 2.07, HBA 8, HBD 3, PSA 124.17, QED 0.36
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(C(=O)O)cn4)cc[nH]c3=O)nc12
InChIKey: WIQIURXOZWYNQC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1R tyrosine kinase expressed in baculovirus system assessed as [33gamma]ATP phosphorylation of poly(Glu/Tyr) substrate after 45 mins by scintillation counting
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 463.5, ALogP 2.07, HBA 8, HBD 4, PSA 141.16, QED 0.33
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)Nc1ccccc1C(=O)O
InChIKey: PIWYMPXOKMFVER-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH by using blue indicator dye DCIP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 325.15, ALogP 4.34, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1N/N=C/c1ccc(-c2ccccc2Cl)o1
InChIKey: NMDZDMNJLCAJMA-RGVLZGJSSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH by using blue indicator dye DCIP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.77, ALogP 4.74, HBA 4, HBD 2, PSA 74.83, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(N(C)Cc2cccnc2)cc1C(=O)O
InChIKey: GXDVHWJUYDHZKB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH by using blue indicator dye DCIP
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 313.36, ALogP 2.76, HBA 4, HBD 2, PSA 82.53, QED 0.86
Compound (SMILES): CN(Cc1cccnc1)c1ccc(NC(=O)C2CC2)c(C(=O)O)c1
InChIKey: XLLCMCCHDIWDPC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH by using blue indicator dye DCIP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.37, ALogP 2.76, HBA 4, HBD 2, PSA 82.53, QED 0.85
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(n3cnnc3)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XGVZWSIALHIERJ-NGOXTRIGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 542.46, ALogP 5.54, HBA 5, HBD 0, PSA 60.25, QED 0.4
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(NCc3ccn[nH]3)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FZWPLYNQCHPQID-XEJADHSNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 570.51, ALogP 5.59, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4ccccc43)c(F)c2)cn1
InChIKey: JCOKRGWZMBZKFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Potentiation of muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 335.34, ALogP 2.96, HBA 4, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): Cn1cc(-c2cc(F)c(CN3C(=O)C(=O)c4ccccc43)c(F)c2)cn1
InChIKey: RTWOYLCNRKIBBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Potentiation of muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 353.33, ALogP 3.09, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4cccc(F)c43)c(F)c2)cn1
InChIKey: OAHYUJZKQBTDBE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Potentiation of muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.33, ALogP 3.09, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): Cn1cc(-c2cc(F)c(CN3C(=O)C(=O)c4cccc(F)c43)c(F)c2)cn1
InChIKey: MHQPSTJMZXNOSA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Potentiation of muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.32, ALogP 3.23, HBA 4, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIKey: HDHMULFUGUOVIM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 10546 nM (pChEMBL 4.980000019073486)
Descriptors: MW 347.34, ALogP 4.99, HBA 2, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3cccnc3)ccc12
InChIKey: CZTAWAQITKVBNQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 280.33, ALogP 3.36, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N(C)C)cc3)ccc12
InChIKey: KAAKSACDXTWDOZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 12247 nM (pChEMBL 4.909999847412109)
Descriptors: MW 322.41, ALogP 4.03, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)nc3)ccc12
InChIKey: UUXLQKKBOYQWIZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 16784 nM (pChEMBL 4.78000020980835)
Descriptors: MW 296.33, ALogP 3.07, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1
InChIKey: ZDQOKNULKMTGAZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 17103 nM (pChEMBL 4.769999980926514)
Descriptors: MW 323.35, ALogP 3.34, HBA 3, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2ccc3c(NC(=O)CCC(=O)O)n[nH]c3c2)cc1
InChIKey: JBHULVMIAMQTCB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 20532 nM (pChEMBL 4.690000057220459)
Descriptors: MW 334.34, ALogP 2.9, HBA 4, HBD 3, PSA 118.87, QED 0.66
Compound (SMILES): Nc1nc2c(c(N3CC4CCCNC4C3)n1)CCCCC2c1ccccc1
InChIKey: KMYVBYYBQAUEAL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.51, ALogP 3.11, HBA 5, HBD 2, PSA 67.07, QED 0.8
Compound (SMILES): COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2ccc(OC(F)F)nc2C)c1=O
InChIKey: HNXLTRKVCREKER-LBPRGKRZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 400.81, ALogP 3.54, HBA 7, HBD 1, PSA 78.27, QED 0.73
Compound (SMILES): COC[C@H](C1CC1)n1cc(Cl)nc(Nc2ccc(OC(F)F)nc2C)c1=O
InChIKey: HNXLTRKVCREKER-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 400.81, ALogP 3.54, HBA 7, HBD 1, PSA 78.27, QED 0.73
Compound (SMILES): COC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(C)cc(OC(F)F)nc2C)c1=O
InChIKey: RCUZUNCGXAAJKP-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 414.84, ALogP 3.85, HBA 7, HBD 1, PSA 78.27, QED 0.71
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(C(C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: SPQNHSZTLTXJJP-UEWHNOOISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.67, ALogP 5.39, HBA 5, HBD 2, PSA 105.64, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2n[nH]c([C@](C)(N)Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: HFGSXFMUOCGIOG-KWMCUTETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 550.66, ALogP 3.91, HBA 6, HBD 3, PSA 134.07, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cc(N(C)S(C)(=O)=O)cc(-n2cc([C@](C)(N)Cc3ccccc3)nn2)c1)c1ccc(F)cc1
InChIKey: XISQCJSAFXBFSY-WHLCRQNOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 550.66, ALogP 3.71, HBA 7, HBD 2, PSA 123.21, QED 0.33
Compound (SMILES): CCCCC/C=C\C=C\C(O)CCCCCCCC(=O)O
InChIKey: NPDSHTNEKLQQIJ-ZJHFMPGASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.45, ALogP 4.86, HBA 2, HBD 2, PSA 57.53, QED 0.36
Compound (SMILES): Cc1cc(C)n(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: LRHFSLJAFVMTKO-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 393.49, ALogP 2.4, HBA 6, HBD 3, PSA 92.07, QED 0.49
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: NDZNROZJBIXEDW-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 517.63, ALogP 5.12, HBA 6, HBD 3, PSA 92.07, QED 0.21
Compound (SMILES): CC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1
InChIKey: WKTNABHGNZVXNS-FZCLLLDFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 379.46, ALogP 2.34, HBA 6, HBD 3, PSA 92.07, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: FRZZZSBXSMTOTQ-CGXNFDGLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.89, ALogP 2.25, HBA 6, HBD 3, PSA 88.38, QED 0.69
Compound (SMILES): c1ccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)cc1
InChIKey: NNBCJSIAXXSBNX-RYQLBKOJSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 4.32, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: KMWMLXYKAILFAQ-SNRMKQJTSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 279.38, ALogP 4.63, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: BKNHSYCWCPLZQU-VDGAXYAQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 293.41, ALogP 4.88, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: FXJWJLBRIFVEGJ-YYWHXJBOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 307.44, ALogP 5.27, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: BRHWBVXFXBEJOE-ZDUSSCGKSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 484.52, ALogP 0.9, HBA 8, HBD 6, PSA 217.61, QED 0.09
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccsc2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1
InChIKey: CAEDALIFKFXPIC-HNNXBMFYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 496.57, ALogP 0.95, HBA 7, HBD 7, PSA 203.57, QED 0.14
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)COP(=O)(O)O)cc1
InChIKey: NMRLBSIYIBOLLJ-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 373.43, ALogP 3.8, HBA 4, HBD 3, PSA 102.01, QED 0.36
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCS(=O)(=O)O)cc1
InChIKey: JLXFXDQHZTZQBK-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.54, ALogP 3.96, HBA 4, HBD 2, PSA 89.62, QED 0.4
Compound (SMILES): CC(=O)N1/C(=C2\C(=O)Nc3ccccc32)C(=O)c2ccccc21
InChIKey: BWCDBDQTFLQAGD-NXVVXOECSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.31, ALogP 2.6, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2C1=O
InChIKey: UWSYIZWDFUFMFV-YPKPFQOOSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.26, ALogP 2.8, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2
InChIKey: WXFDRTZMBRMEOV-PFONDFGASA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 2.97, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2ccccc2C1=O
InChIKey: ANUNRTRKLZJBSN-YPKPFQOOSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.71, ALogP 3.31, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4c(F)ccc(F)c43)c(F)c2)cn1
InChIKey: JIIPPGCWHGFEFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Potentiation of muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.32, ALogP 3.23, HBA 4, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4ccccc43)cc2)cn1
InChIKey: FZOKIVAOPLLMAV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Potentiation of muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 317.35, ALogP 2.82, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(OCc3ccccc3)cc1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: MJEHBQIPZHTMNZ-GRGXKFILSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.56, ALogP 4.92, HBA 6, HBD 1, PSA 69.2, QED 0.44
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc4c(c3)COO4)ccc12
InChIKey: JRWMPEWOMOZFSY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 25038 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.35, ALogP 3.79, HBA 4, HBD 2, PSA 76.24, QED 0.72
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc([N+](=O)[O-])cc3)ccc12
InChIKey: LBEIKJLOCIYZFH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 3.88, HBA 4, HBD 2, PSA 100.92, QED 0.55
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(OC)cc3)ccc12
InChIKey: SQGLUVHQEMCOIO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.98, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(CC)cc3)ccc12
InChIKey: QRQNNGSYNOKPBH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.4, ALogP 4.53, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(Cl)cc3)ccc12
InChIKey: AMHTXZYACHSBPO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.79, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CCCC(=O)Nc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12
InChIKey: PREQLWGLUIHGJV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 331.78, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2C)C[C@@H](O)c1cc2ccccc2o1
InChIKey: MYJRZQIQQWFCKY-AREMUKBSSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human recombinant DNA polymerase alpha expressed in baculovirus infected SF9 cells after 12 mins by scintillation proximity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 585.06, ALogP 4.47, HBA 7, HBD 2, PSA 108.02, QED 0.28
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCC(c2ccccc2)C3)C1
InChIKey: ILOMBVURTLNCEQ-OEMAIJDKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 337.47, ALogP 2.52, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): COc1ccc(N(C)C(=O)N2CC(Oc3cccc(F)c3C)C2)cn1
InChIKey: FTTCMLCKKIDLPC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.37, ALogP 2.86, HBA 4, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): COc1ccc(N(C)C(=O)N2CC(Oc3cc(F)cc(F)c3C)C2)cn1
InChIKey: ONIRCIYLVVDAAG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.36, ALogP 3, HBA 4, HBD 0, PSA 54.9, QED 0.84
Compound (SMILES): COc1ccc(N(C)C(=O)N2CC(Oc3ccc(F)cc3C)C2)cn1
InChIKey: AHFWVQQNXZZLQH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 345.37, ALogP 2.86, HBA 4, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): COc1ccc(N(C)C(=O)N2CC(Oc3ccc(F)cc3Cl)C2)cn1
InChIKey: HHWGWPAREUNUGL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by beta lactamase assay
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.79, ALogP 3.2, HBA 4, HBD 0, PSA 54.9, QED 0.83
Compound (SMILES): COc1nc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(OC)n1
InChIKey: MSTAYHPMRRUSJE-SECBINFHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 365.82, ALogP 2.73, HBA 8, HBD 1, PSA 91.16, QED 0.84
Compound (SMILES): COc1nc(C)nc(C#N)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O
InChIKey: UJRRAIHHCRZSND-MRVPVSSYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.81, ALogP 2.59, HBA 8, HBD 1, PSA 105.72, QED 0.87
Compound (SMILES): COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2c(C)nc(OC)nc2OC)c1=O
InChIKey: XVLGHPRDJHXPCK-NSHDSACASA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 395.85, ALogP 2.35, HBA 9, HBD 1, PSA 100.39, QED 0.73