lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)cc1)c1cc2ccccc2s1
InChIKey: GCUPSMOTKGQOJO-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.43, ALogP 6.59, HBA 4, HBD 0, PSA 35.53, QED 0.41
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)cc1)c1sc2ccccc2c1C
InChIKey: JUDDQMDPLTZDIH-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 406.46, ALogP 6.9, HBA 4, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)cc1)c1cc2ccccc2o1
InChIKey: VMWLPJMMOUMDJZ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.36, ALogP 6.12, HBA 4, HBD 0, PSA 48.67, QED 0.44
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccccc1)c1sc2ccccc2c1C
InChIKey: VZXCBYCDPRUZAN-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 388.47, ALogP 6.76, HBA 4, HBD 0, PSA 35.53, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C(Cc1cccc(F)c1)c1sc2ccccc2c1C
InChIKey: VVBDGFHNEGXLJP-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 406.46, ALogP 6.9, HBA 4, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccccc1F)c1sc2ccccc2c1C
InChIKey: MTNMJYZTAKIWAW-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 406.46, ALogP 6.9, HBA 4, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): CCOP(=O)(OCC)C(Cc1cccc(Cl)c1)c1sc2ccccc2c1C
InChIKey: VYCSXGOXFKKRTJ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.91, ALogP 7.41, HBA 4, HBD 0, PSA 35.53, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)C(Cc1cccc(Br)c1)c1sc2ccccc2c1C
InChIKey: OETBBVVUMIFEFX-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 467.37, ALogP 7.52, HBA 4, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): CCOP(=O)(OCC)C(Cc1cccc(C)c1)c1sc2ccccc2c1C
InChIKey: IOLMGELFICNBDC-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.5, ALogP 7.07, HBA 4, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): CCOP(=O)(OCC)C(Cc1cccc(C(F)(F)F)c1)c1sc2ccccc2c1C
InChIKey: ZSBHNWQLZFHLRG-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 456.47, ALogP 7.78, HBA 4, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): CCOP(=O)(OCC)C(Cc1cccc(OC)c1)c1sc2ccccc2c1C
InChIKey: PGDONWXUSQVACW-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.5, ALogP 6.77, HBA 5, HBD 0, PSA 44.76, QED 0.36
Compound (SMILES): CCNC(=O)O[C@@H]1[C@@H](OC(=O)NCC)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIKey: SERSGMCWKITHQQ-NIKYMLFTSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of His-tagged RSK2 expressed in Sf9 cells using ERalpha-Ser167 RLASTND as substrate after 120 mins by chemiluminescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 574.54, ALogP 2.29, HBA 12, HBD 6, PSA 206.25, QED 0.24
Compound (SMILES): CC(=O)CO[C@@H]1[C@@H](OCC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIKey: FQHKVYKQSXUXQF-RFVSBOAQSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of His-tagged RSK2 expressed in Sf9 cells using ERalpha-Ser167 RLASTND as substrate after 120 mins by chemiluminescence assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 544.51, ALogP 2.01, HBA 12, HBD 4, PSA 182.19, QED 0.31
Compound (SMILES): CCCNC(=O)O[C@@H]1[C@@H](OC(=O)NCCC)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIKey: FFBNBUQCPQARMQ-QHOMFEBYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of His-tagged RSK2 expressed in Sf9 cells using ERalpha-Ser167 RLASTND as substrate after 120 mins by chemiluminescence assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 602.59, ALogP 3.07, HBA 12, HBD 6, PSA 206.25, QED 0.21
Compound (SMILES): CCC(C)NC(=O)O[C@@H]1[C@@H](OC(=O)NC(C)CC)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIKey: AIKJVFHUVMSHMU-MLJXXPEJSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of His-tagged RSK2 expressed in Sf9 cells using ERalpha-Ser167 RLASTND as substrate after 120 mins by chemiluminescence assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 630.65, ALogP 3.85, HBA 12, HBD 6, PSA 206.25, QED 0.2
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)N(C)C)[C@H]1OC(=O)N(C)C
InChIKey: OQELRUCEMNKBEM-NIKYMLFTSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of His-tagged RSK2 expressed in Sf9 cells using ERalpha-Ser167 RLASTND as substrate after 120 mins by chemiluminescence assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 574.54, ALogP 2.19, HBA 12, HBD 4, PSA 188.67, QED 0.35
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)N2CCCC2)[C@H]1OC(=O)N1CCCC1
InChIKey: ZPLPCCUHBNARMU-APXYOUHJSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of His-tagged RSK2 expressed in Sf9 cells using ERalpha-Ser167 RLASTND as substrate after 120 mins by chemiluminescence assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 626.61, ALogP 3.26, HBA 12, HBD 4, PSA 188.67, QED 0.32
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)N2CCOCC2)[C@H]1OC(=O)N1CCOCC1
InChIKey: YRGGPPBVBFHEBQ-APXYOUHJSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of His-tagged RSK2 expressed in Sf9 cells using ERalpha-Ser167 RLASTND as substrate after 120 mins by chemiluminescence assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 658.61, ALogP 1.74, HBA 14, HBD 4, PSA 207.13, QED 0.31
Compound (SMILES): COc1c(C)c2c(c(OC)c1C/C=C(\C)[C@@H](O)CC(=O)O)C(=O)OC2
InChIKey: FLHIJSDWAVXPEH-NEXMIYJRSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 using inosine 5'-monophosphate as substrate by spectrophotometry
Measurement: IC50 = 28860 nM (pChEMBL 4.539999961853027)
Descriptors: MW 350.37, ALogP 2.01, HBA 6, HBD 2, PSA 102.29, QED 0.57
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)[C@H](CC(=O)O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC2
InChIKey: WYXRFIJAMXLLNA-YVWBRKQGSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 using inosine 5'-monophosphate as substrate by spectrophotometry
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 498.48, ALogP -0.47, HBA 11, HBD 6, PSA 192.44, QED 0.19
Compound (SMILES): COc1c(C)c2c(c(O)c1CC(O)C(C)(O)C(O)CC(=O)O)C(=O)OC2
InChIKey: HACULPQANLUFJL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 using inosine 5'-monophosphate as substrate by spectrophotometry
Measurement: IC50 = 73240 nM (pChEMBL 4.130000114440918)
Descriptors: MW 370.35, ALogP -0.13, HBA 8, HBD 5, PSA 153.75, QED 0.41
Compound (SMILES): CC1(C)Cc2cnn(-c3ccccc3)c2-c2cc(Br)ccc21
InChIKey: CPAZJOYPWXOBMC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant His-tagged PDE4B expressed in Sf9 cells using cAMP as substrate preincubated for 15 mins prior substrate addition measured after 1 hr by spectrophotometry
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 353.26, ALogP 5.14, HBA 2, HBD 0, PSA 17.82, QED 0.59
Compound (SMILES): CCCCN(C(=O)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc1Cl)c1cccc(C(=O)O)c1
InChIKey: RJMSQJXUFVTOKU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 615.94, ALogP 9.15, HBA 5, HBD 1, PSA 92.87, QED 0.18
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)N(c2cccc(C(=O)O)c2)c2cccc3ccccc23)c(Cl)c1
InChIKey: GQBGMZRPJHUKFY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 685.99, ALogP 10.83, HBA 5, HBD 1, PSA 92.87, QED 0.16
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)N(Cc2ccccc2)c2ccc(C(=O)O)cc2)c(Cl)c1
InChIKey: HXEWPVNRCHPZIB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 649.96, ALogP 9.55, HBA 5, HBD 1, PSA 92.87, QED 0.16
Compound (SMILES): Oc1ccc2[nH]c(-c3n[nH]c4ccccc34)nc2c1
InChIKey: GBDUVEXHPMNVRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant N-terminus His6 tagged Itk (357-620) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 250.26, ALogP 2.81, HBA 3, HBD 3, PSA 77.59, QED 0.49
Compound (SMILES): CCOc1cc2[nH]c(-c3n[nH]cc3NC(=O)N(CC)CC)nc2cc1F
InChIKey: UJXIKUVGGQECLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant N-terminus His6 tagged Itk (357-620) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.39, ALogP 3.36, HBA 4, HBD 3, PSA 98.93, QED 0.63
Compound (SMILES): CC(C)(O)c1ccc2cc(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: FVSUKLKFSDSIEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant N-terminus His6 tagged Itk (357-620) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 297.38, ALogP 4, HBA 3, HBD 3, PSA 64.7, QED 0.52
Compound (SMILES): CCC(O)(CC)c1ccc2cc(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: OHAIFZDRLDEOAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant N-terminus His6 tagged Itk (357-620) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 325.44, ALogP 4.78, HBA 3, HBD 3, PSA 64.7, QED 0.51
Compound (SMILES): CCC(O)(CC)c1cc(OCCN2CCOCC2)c2cc(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: PVCKRSKEOOWVMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant N-terminus His6 tagged Itk (357-620) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.6, ALogP 4.49, HBA 6, HBD 3, PSA 86.4, QED 0.37
Compound (SMILES): CCC(O)(CC)c1ccc2c(-c3ccc(OC)cc3)c(-c3n[nH]c4ccsc34)[nH]c2c1
InChIKey: LXMWGYNOGUKODT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant N-terminus His6 tagged Itk (357-620) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.56, ALogP 6.46, HBA 4, HBD 3, PSA 73.93, QED 0.29
Compound (SMILES): CCC(O)(CC)c1ccc2cc(-c3n[nH]c4cc(C(F)F)sc34)[nH]c2c1
InChIKey: CQZZZUNOWZUNNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant N-terminus His6 tagged Itk (357-620) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 375.44, ALogP 5.72, HBA 3, HBD 3, PSA 64.7, QED 0.42
Compound (SMILES): CCC(O)(CC)c1ccc2cc(-c3n[nH]c4cc(-c5ccccc5)sc34)[nH]c2c1
InChIKey: YBKODNZGBUDZRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant N-terminus His6 tagged Itk (357-620) autophosphorylation expressed in insect Sf9 cells using [33P]ATP by scintillation counting
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 401.54, ALogP 6.45, HBA 3, HBD 3, PSA 64.7, QED 0.32
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1
InChIKey: QQLHXGQGPDYTQO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using Fluor-de-Lys as substrate
Measurement: IC50 = 11080 nM (pChEMBL 4.960000038146973)
Descriptors: MW 546.71, ALogP 7.98, HBA 5, HBD 1, PSA 58.64, QED 0.34
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccccc2)c1
InChIKey: OIFRMHQENWVTCV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using Fluor-de-Lys as substrate
Measurement: IC50 = 40060 nM (pChEMBL 4.400000095367432)
Descriptors: MW 546.71, ALogP 7.98, HBA 5, HBD 1, PSA 58.64, QED 0.34
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)cc1
InChIKey: BLZMEBRDFAEGQQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using Fluor-de-Lys as substrate
Measurement: IC50 = 43140 nM (pChEMBL 4.369999885559082)
Descriptors: MW 546.71, ALogP 7.98, HBA 5, HBD 1, PSA 58.64, QED 0.34
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1
InChIKey: ONXFEBLAULXNMF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using Fluor-de-Lys as substrate
Measurement: IC50 = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 636.71, ALogP 7.79, HBA 9, HBD 1, PSA 144.92, QED 0.19
Compound (SMILES): COc1cc(-c2cn(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)nn2)ccc1-n1cnc(C)c1
InChIKey: KFHOVJHOASCGRM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 497.56, ALogP 4, HBA 9, HBD 0, PSA 104.1, QED 0.35
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(Cc3ccccc3)CC(F)(F)F)nn2)ccc1-n1cnc(C)c1
InChIKey: QDPOURKDLLMWIX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 484.48, ALogP 4.04, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4c(c3)CCC4)nn2)ccc1-n1cnc(C)c1
InChIKey: NXGGBSFUWAIFBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 510.52, ALogP 4.53, HBA 7, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4c(c3)OC(F)(F)O4)nn2)ccc1-n1cnc(C)c1
InChIKey: HGOJJZGHPIDKME-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 550.44, ALogP 4.36, HBA 9, HBD 0, PSA 96.53, QED 0.32
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3ccc4ccccc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NDDOHYYGWHJJMO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 520.52, ALogP 5.2, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(CC(=O)N(CC(F)(F)F)c3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: UNYABZFJVRGVTH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.52, ALogP 5.2, HBA 7, HBD 0, PSA 78.07, QED 0.3
Compound (SMILES): COc1cc(-c2cn(C3CCCCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: DZHNUHFOOBQJNH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 366.43, ALogP 2.29, HBA 7, HBD 1, PSA 86.86, QED 0.77
Compound (SMILES): COc1cc(-c2cn(C3C(=O)NC4CCC3C4)nn2)ccc1-n1cnc(C)c1
InChIKey: XFUQJGQSRHSODW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.44, ALogP 2.29, HBA 7, HBD 1, PSA 86.86, QED 0.75
Compound (SMILES): COc1cc(-c2cn(C3CC(C(F)(F)F)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: NCGLVPCGSZDWHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 434.42, ALogP 3.08, HBA 7, HBD 1, PSA 86.86, QED 0.68
Compound (SMILES): COc1cc(-c2cn(C3CC(C(F)(F)F)CNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: YZMAMIUFIAQEJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.4, ALogP 2.69, HBA 7, HBD 1, PSA 86.86, QED 0.7
Compound (SMILES): COc1cc(-c2cn(C3CC(C)(C)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: TZFGTKRUKLTQQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 394.48, ALogP 2.93, HBA 7, HBD 1, PSA 86.86, QED 0.74
Compound (SMILES): COc1cc(-c2cn(C3CC[C@H]4CCCC[C@@H]4NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: KQVISHATXKRBGO-JUAJCIKASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 420.52, ALogP 3.46, HBA 7, HBD 1, PSA 86.86, QED 0.7
Compound (SMILES): COc1cc(-c2cn(C3CC([Si](C)(C)C)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: MFJXWLTXBCRHSJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 438.61
Compound (SMILES): COc1cc(-c2cn(C3CCCC(C(C)(C)C)NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: UXTJPZLJPAQZEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 422.53, ALogP 3.7, HBA 7, HBD 1, PSA 86.86, QED 0.69
Compound (SMILES): COc1cc(-c2cn(C3CC(C4CCCCC4)CCNC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: JNFOGXJJZYQSCU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.57, ALogP 4.1, HBA 7, HBD 1, PSA 86.86, QED 0.64
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC45CC6CC(CC(C6)C4)C5)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: DHUDBVNXSIDYGA-YDWWKJQGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 570.78, ALogP 6.49, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(C)(C)C)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: OJTNODZCIVDBSG-URXFXBBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 492.67, ALogP 5.32, HBA 7, HBD 0, PSA 78.07, QED 0.48
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: HUDHVXZYRHOKMU-IGKIAQTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.66, ALogP 5.47, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1cc(-c2cn([C@H]3CC[C@H](c4ccccc4)CN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: LPOUMFNXXSGLCK-FIBWVYCGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.65, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.27
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XGCGHYSIKNAJJF-URXFXBBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 524.55, ALogP 4.99, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H]([Si](C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FWAFFVZBCWHQLZ-IGKIAQTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 528.73
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FNGBGXPVVBCEGE-YJBOKZPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.45, ALogP 4.35, HBA 7, HBD 0, PSA 78.07, QED 0.47
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: GETQQHOXYHVVJK-PBHICJAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 502.42, ALogP 3.96, HBA 7, HBD 0, PSA 78.07, QED 0.49
Compound (SMILES): COc1cc(-c2cn([C@H]3CCCCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: IFXCFKZPZFFEKN-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.45, ALogP 3.56, HBA 7, HBD 0, PSA 78.07, QED 0.6
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](c4ccccc4)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: WKUIEMLPYVVIBQ-RDPSFJRHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.55, ALogP 4.96, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SKVQSOWCGGCBJZ-RXVVDRJESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human SH-SY5Y cells overexpressing beta-APP C-terminal SPA4CT by electrochemiluminescent analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504.56, ALogP 4.84, HBA 7, HBD 0, PSA 78.07, QED 0.5
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2nc(N3CCC(O)(C4CC4)CC3)nc(C)c2c1)c1ccc(Cl)cc1
InChIKey: MIIWGHCFTIWZRD-BMRADRMJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 477.01, ALogP 5.37, HBA 5, HBD 2, PSA 78.35, QED 0.48
Compound (SMILES): Cc1nc(N2CCC(O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: PVWARCUAQYLFQN-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 472.47, ALogP 4.45, HBA 6, HBD 2, PSA 87.58, QED 0.53
Compound (SMILES): Cc1nc(N2CCC(O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: NOZFWVQYNVZWEO-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 422.92, ALogP 4.2, HBA 5, HBD 2, PSA 78.35, QED 0.62
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2nc(N3CCC(O)CC3)nc(C)c2c1)c1ccc(Cl)cc1
InChIKey: LGIZQBCBVBYNKL-FYWRMAATSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 436.94, ALogP 4.59, HBA 5, HBD 2, PSA 78.35, QED 0.58
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RULRURLPABXVSS-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.53, ALogP 5.23, HBA 6, HBD 2, PSA 87.58, QED 0.44
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2nc(N3CCC(O)(C4CC4)CC3)nc(C)c2c1)c1ccc(OC(F)(F)F)cc1
InChIKey: CRNYTOLQVBUHQR-BMRADRMJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 526.56, ALogP 5.62, HBA 6, HBD 2, PSA 87.58, QED 0.41
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: LJPAFJGPXZHKBA-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 462.98, ALogP 4.98, HBA 5, HBD 2, PSA 78.35, QED 0.52
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc3nc(N4CCC(O)(C5CC5)CC4)nc(C)c3c2)cc1
InChIKey: ZCGBKBLWJZCVNF-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 442.56, ALogP 4.64, HBA 5, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc12
InChIKey: YCNVSXXERPRVOK-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 496.53, ALogP 5.35, HBA 5, HBD 2, PSA 78.35, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3nc(N4CCC(O)(C5CC5)CC4)nc(C)c3c2)cc1
InChIKey: COMGLFFLDJGYGI-LFYBBSHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 458.56, ALogP 4.34, HBA 6, HBD 2, PSA 87.58, QED 0.53
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(C(F)F)cc3)cc12
InChIKey: PUPGMBFYNMNZOA-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 478.54, ALogP 5.27, HBA 5, HBD 2, PSA 78.35, QED 0.47
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)F)cc3)cc12
InChIKey: LDQKSQFHGAKSFZ-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.54, ALogP 4.93, HBA 6, HBD 2, PSA 87.58, QED 0.45
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc12
InChIKey: QHOHSFQZUQZRDP-YCRREMRBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 497.43, ALogP 5.64, HBA 5, HBD 2, PSA 78.35, QED 0.45
Compound (SMILES): Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(N4CCCC4)cc3)cc12
InChIKey: QZVYIBGQFYUUJB-AWNIVKPZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 497.64, ALogP 4.93, HBA 6, HBD 2, PSA 81.59, QED 0.47
Compound (SMILES): Cc1nc(N2CCC(O)(c3ccccc3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: JCVZVUINNNBTPQ-NTEUORMPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 499.01, ALogP 5.73, HBA 5, HBD 2, PSA 78.35, QED 0.34
Compound (SMILES): Cc1nc(N2CCC(O)(C3CCC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: HBZBSOGZOJPPJV-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 477.01, ALogP 5.37, HBA 5, HBD 2, PSA 78.35, QED 0.48
Compound (SMILES): Cc1nc(N2CCC(O)(C(C)C)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: SMKBCISYENKLTG-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 465, ALogP 5.23, HBA 5, HBD 2, PSA 78.35, QED 0.51
Compound (SMILES): CCCC1(O)CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: DCIZBDUNUSAOKH-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 465, ALogP 5.37, HBA 5, HBD 2, PSA 78.35, QED 0.48
Compound (SMILES): CCC1(O)CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: QGQBXCSQBOHKPI-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 450.97, ALogP 4.98, HBA 5, HBD 2, PSA 78.35, QED 0.54
Compound (SMILES): CC(=O)CC1(O)CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: VQFYLWUQCRVJPZ-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.98, ALogP 4.55, HBA 6, HBD 2, PSA 95.42, QED 0.5
Compound (SMILES): Cc1nc(N2CCC(O)(CCO)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: BMBZVQHSBGVSGX-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 466.97, ALogP 3.96, HBA 6, HBD 3, PSA 98.58, QED 0.48
Compound (SMILES): COCCC1(O)CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: OQEUJIZMSWVJQA-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 481, ALogP 4.61, HBA 6, HBD 2, PSA 87.58, QED 0.48
Compound (SMILES): Cc1nc(N(C)C2CCCC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: IPSZMQXNYKYOEZ-NTEUORMPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.94, ALogP 5.62, HBA 4, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): Cc1nc(N(CCO)C2CCCC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: STMKLYPXNKVTGW-MDWZMJQESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 450.97, ALogP 4.98, HBA 5, HBD 2, PSA 78.35, QED 0.5
Compound (SMILES): Cc1nc(NCCO)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: SQWCBYQDPFCMHQ-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 382.85, ALogP 3.65, HBA 5, HBD 3, PSA 87.14, QED 0.57
Compound (SMILES): Cc1nc(NCCCO)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: HWRFEBLGDJTYHJ-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 446.43, ALogP 4.28, HBA 6, HBD 3, PSA 96.37, QED 0.35
Compound (SMILES): Cc1nc(N(CCCO)C(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZAWJVHHEJRNEDX-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 488.51, ALogP 5.09, HBA 6, HBD 2, PSA 87.58, QED 0.41
Compound (SMILES): Cc1nc(NCCNS(C)(=O)=O)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: YMZKNQNUDCDOQH-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 509.51, ALogP 3.45, HBA 7, HBD 3, PSA 122.31, QED 0.3
Compound (SMILES): Cc1nc(NCCCNS(C)(=O)=O)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: MREPZABDPWOZAX-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 523.54, ALogP 3.84, HBA 7, HBD 3, PSA 122.31, QED 0.27
Compound (SMILES): Cc1nc(NCCNC(=O)C2CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: HPBVOFKGWPGJPC-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 499.49, ALogP 4.43, HBA 6, HBD 3, PSA 105.24, QED 0.3
Compound (SMILES): Cc1nc(NCCCNC(=O)C2CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: TVLWTWQWEDRMOO-LFYBBSHMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 513.52, ALogP 4.82, HBA 6, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): Cc1nc(NCCCC(=O)NC2CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: LIMSYQVSIDVCNQ-AWNIVKPZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 513.52, ALogP 4.96, HBA 6, HBD 3, PSA 105.24, QED 0.26
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccncc1)c1ccc(N2CCNCC2)cc1
InChIKey: MTGHRYOPMOQODT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 472.98, ALogP 5.25, HBA 5, HBD 1, PSA 61.61, QED 0.41
Compound (SMILES): CNc1ccc(-c2cn3c(n2)sc2cc(OCC[18F])ccc23)cc1
InChIKey: WWPSVHYBUBUUFS-AWDFDDCISA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]Pittsburgh compound B from human Abeta1-42 after 3 hrs by liquid scintillation counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 341.41, ALogP 4.61, HBA 5, HBD 1, PSA 38.56, QED 0.58
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(C(N)=O)c1-c1ccc(Cl)cc1
InChIKey: FBFUAHVOMNDGJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.83, ALogP 2.88, HBA 5, HBD 1, PSA 79.35, QED 0.93
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(Cl)cc1
InChIKey: ZKIFWXXJISFGDP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 371.85, ALogP 3.56, HBA 6, HBD 1, PSA 77.83, QED 0.76
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2cc[nH]n2)c1-c1ccc(Cl)cc1
InChIKey: FYOGYDKDXLXLSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 370.87, ALogP 4.17, HBA 5, HBD 1, PSA 64.94, QED 0.75
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2cn[nH]n2)c1-c1ccc(Cl)cc1
InChIKey: LXNYPEIXRQQSLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.85, ALogP 3.56, HBA 6, HBD 1, PSA 77.83, QED 0.76
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2cn[nH]c2)c1-c1ccc(Cl)cc1
InChIKey: AYBCFRKVAGQMNJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 370.87, ALogP 4.17, HBA 5, HBD 1, PSA 64.94, QED 0.75