lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1
InChIKey: MLSIELZRFNGNQS-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 368.53, ALogP 5.39, HBA 4, HBD 2, PSA 88.79, QED 0.3
Compound (SMILES): CCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1
InChIKey: PSHYOPFGFRWLQB-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 382.55, ALogP 5.78, HBA 4, HBD 2, PSA 88.79, QED 0.26
Compound (SMILES): CCCCCCCCCCCCc1ccc(-c2noc(C3(C(=N)N)CC3)n2)cc1
InChIKey: UGJNGBHIFXHRJO-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CCCCCCCCCCCCc1cccc(-c2noc(C3(C(=N)N)CC3)n2)c1
InChIKey: UOWRRAJYOXJEIR-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.58, ALogP 6.17, HBA 4, HBD 2, PSA 88.79, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)CC1CCCCC1
InChIKey: GICQZGCVOHHRBI-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Binding affinity to C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as spectral dissociation constant by spectrophotometric method
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 435.63, ALogP 4.68, HBA 5, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1ccccc1
InChIKey: MVQZDJDMEHCEJW-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Binding affinity to C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as spectral dissociation constant by spectrophotometric method
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.59, ALogP 3.96, HBA 5, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12
InChIKey: KSORMZFPXQKUAB-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Binding affinity to C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as spectral dissociation constant by spectrophotometric method
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.62, ALogP 4.44, HBA 5, HBD 3, PSA 96.11, QED 0.38
Compound (SMILES): CCc1ccc2c(c1)C(c1ccc(OCCN3CCOCC3)cc1)Cc1cc(O)cc(C)c1-2
InChIKey: XDERAIFJPVTSRP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]-17beta-estradiol from human recombinant ERbeta expressed in rabbit reticulocytes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.59, ALogP 5.33, HBA 4, HBD 1, PSA 41.93, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cn2cncn2)cc1)c1ccccc1NCc1ccncc1
InChIKey: LDIFNPCLKQRUAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 384.44, ALogP 3.59, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): O=C(O)CCCOc1cccc(CNC(=O)C#Cc2cn(Cc3ccc(C(=O)O)cc3)c(=O)[nH]c2=O)c1
InChIKey: TWNCXCUPSVACQX-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 505.48, ALogP 1.19, HBA 7, HBD 4, PSA 167.79, QED 0.24
Compound (SMILES): CCCCC(CC)CNC1=N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: BHKDECHHVWZZOA-ZMBMDPTESA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-nitrophenyl-beta-D-galactopyranoside substrate before enzyme addition measured over 45 mins at 27 secs intervals by UV/Vis based spectroscopy
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 288.39, ALogP -0.35, HBA 6, HBD 5, PSA 105.31, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: XGAOILXUBFKZJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 329.32, ALogP 0.35, HBA 8, HBD 2, PSA 158.18, QED 0.46
Compound (SMILES): Nc1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: HNFIGQWLNNIMIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 299.34, ALogP 0.02, HBA 7, HBD 3, PSA 141.06, QED 0.54
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1
InChIKey: ALIRWUVFVCMRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 631.78, ALogP 5.33, HBA 9, HBD 2, PSA 152.42, QED 0.36
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C#N)c1
InChIKey: ZWYIKHUMFJYWPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 656.79, ALogP 5.2, HBA 10, HBD 2, PSA 176.21, QED 0.35
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(C#N)cc1
InChIKey: DLCRPOAIHJGMJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 656.79, ALogP 5.2, HBA 10, HBD 2, PSA 176.21, QED 0.35
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1
InChIKey: LPKJHRKTAGXLDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 649.77, ALogP 5.47, HBA 9, HBD 2, PSA 152.42, QED 0.35
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1
InChIKey: ZYJONYNPPDAAHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 666.23, ALogP 5.98, HBA 9, HBD 2, PSA 152.42, QED 0.32
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)cc1
InChIKey: GWXUFXULPMHRCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 146.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 710.68, ALogP 6.09, HBA 9, HBD 2, PSA 152.42, QED 0.3
Compound (SMILES): COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: IPGJCTOGVVZWNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 661.81, ALogP 5.34, HBA 10, HBD 2, PSA 161.65, QED 0.33
Compound (SMILES): CSc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: NZBAGRLISPMPGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 677.87, ALogP 6.05, HBA 10, HBD 2, PSA 152.42, QED 0.23
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: HBJDDBMBFNYDBP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 645.81, ALogP 5.64, HBA 9, HBD 2, PSA 152.42, QED 0.34
Compound (SMILES): CCc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: CMYDORPUSYVKIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 222.2 nM (pChEMBL 6.650000095367432)
Descriptors: MW 659.83, ALogP 5.89, HBA 9, HBD 2, PSA 152.42, QED 0.31
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2)cc1
InChIKey: UMPVDPDTLVIXGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 293.3 nM (pChEMBL 6.53000020980835)
Descriptors: MW 707.88, ALogP 7, HBA 9, HBD 2, PSA 152.42, QED 0.2
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1O
InChIKey: SNQWQJRPLHXQDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 726.68, ALogP 5.8, HBA 10, HBD 3, PSA 172.65, QED 0.28
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1Cl
InChIKey: FBDNCCJHCMPTIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 700.67, ALogP 6.63, HBA 9, HBD 2, PSA 152.42, QED 0.28
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc(N3C4=C(C(=O)CCC4)C(c4ccc(Cl)cc4)C4=C3CCCC4=O)cc2)s1
InChIKey: HFOPGRFCSQCMTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 610.12, ALogP 4.71, HBA 9, HBD 2, PSA 152.42, QED 0.39
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc(N3C4=C(C(=O)CCC4)C(c4ccc(Br)cc4)C4=C3CCCC4=O)cc2)s1
InChIKey: AXIHBIYBPWUMDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 654.57, ALogP 4.82, HBA 9, HBD 2, PSA 152.42, QED 0.37
Compound (SMILES): Cc1ccc(C2C3=C(CCCC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CCC3)cc1
InChIKey: FZUSOUIIKCKUND-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 589.7, ALogP 4.36, HBA 9, HBD 2, PSA 152.42, QED 0.42
Compound (SMILES): CCc1ccc(C2C3=C(CCCC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CCC3)cc1
InChIKey: RJOMGMBJSTUALU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 603.73, ALogP 4.62, HBA 9, HBD 2, PSA 152.42, QED 0.39
Compound (SMILES): CSc1ccc(C2C3=C(CCCC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CCC3)cc1
InChIKey: WUOFZTRBZLCFMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 621.77, ALogP 4.78, HBA 10, HBD 2, PSA 152.42, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: QRSMJZYCEJCRJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1185.45
Compound (SMILES): CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIKey: VMSLCPKYRPDHLN-OAQYLSRUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli MV1190 cells preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 362.47, ALogP 4.25, HBA 5, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): CC(C)=CCC1(O)C(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O
InChIKey: DCDUVEGSUDNBOU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.56, ALogP 4.96, HBA 5, HBD 2, PSA 91.67, QED 0.33
Compound (SMILES): CCCCOc1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc2c1.Cl
InChIKey: LQWRMGCIBIDVPX-FERBBOLQSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human Sphk2 expressed in baculovirus infected Sf9 insect cells using d-erythro-sphingosine as substrate measured after 20 mins in presence of [gamma-32P]ATP by liquid scintillation counting analysis
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 379.46, ALogP 4.1, HBA 5, HBD 2, PSA 101.26, QED 0.38
Compound (SMILES): CCCCCOc1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc2c1.Cl
InChIKey: BMPUGRNLHOSEBK-FYZYNONXSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 393.49, ALogP 4.49, HBA 5, HBD 2, PSA 101.26, QED 0.35
Compound (SMILES): CCCCCCOc1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc2c1.Cl
InChIKey: FJLFMLWYXSGNAI-BDQAORGHSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 407.52, ALogP 4.88, HBA 5, HBD 2, PSA 101.26, QED 0.31
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCc4ccc(C(F)(F)F)cc4)ccc3c2)no1
InChIKey: AGKWEAMVXLGQKS-BOXHHOBZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 481.48, ALogP 5.52, HBA 5, HBD 2, PSA 101.26, QED 0.29
Compound (SMILES): CCCCCOc1ccc2cc(-c3noc([C@@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1.Cl
InChIKey: SYUYODDXPKNMOE-HLRBRJAUSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.49, ALogP 3.46, HBA 6, HBD 3, PSA 121.49, QED 0.31
Compound (SMILES): CC(C)COc1ccc2cc(-c3noc([C@@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1.Cl
InChIKey: PYKJHDPYCHLBFA-APTPAJQOSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 395.46, ALogP 2.93, HBA 6, HBD 3, PSA 121.49, QED 0.45
Compound (SMILES): CS(=O)(=O)c1cccc(N2CCN(Cc3ccc(C(F)(F)F)nc3)C(c3ccccc3)C2)c1
InChIKey: CTCGRQVHZGKQJF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 475.54, ALogP 4.57, HBA 5, HBD 0, PSA 53.51, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(CN2CCN(c3ccccc3)CC2c2ccccc2)cn1
InChIKey: MGAXXAQFWJEKCP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) transfected in HEK293 cells after 16 hrs by Gal4-luciferase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 397.44, ALogP 5.16, HBA 3, HBD 0, PSA 19.37, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc(N2CCN(c3nccc(C(F)(F)F)n3)C(c3ccccc3)C2)c1
InChIKey: GWLPLKIBBKZUGZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 1552 nM (pChEMBL 5.809999942779541)
Descriptors: MW 462.5, ALogP 3.97, HBA 6, HBD 0, PSA 66.4, QED 0.58
Compound (SMILES): CC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
InChIKey: XVRHEEOCNTZUNF-INIZCTEOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.48, ALogP 3.25, HBA 6, HBD 0, PSA 66.4, QED 0.74
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
InChIKey: YTEDTWJJQBCOTI-HNNXBMFYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 446.47, ALogP 3.39, HBA 6, HBD 0, PSA 66.4, QED 0.67
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C(F)(F)F)n1
InChIKey: SWVQEDYQXWDKTA-HNNXBMFYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 480.92, ALogP 4.04, HBA 6, HBD 0, PSA 66.4, QED 0.62
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIKey: QJGPMJDHZAMQSJ-INIZCTEOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.5, ALogP 2.88, HBA 7, HBD 1, PSA 86.63, QED 0.66
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1
InChIKey: HXOUVMGQDQYWNM-KRWDZBQOSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.55, ALogP 3.62, HBA 7, HBD 1, PSA 86.63, QED 0.62
Compound (SMILES): CC(C)[C@@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIKey: FPVIRRAMNBCEDK-KRWDZBQOSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of RORalpha receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.53, ALogP 2.23, HBA 8, HBD 2, PSA 106.86, QED 0.64
Compound (SMILES): CC(C)[C@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
InChIKey: FPVIRRAMNBCEDK-QGZVFWFLSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.53, ALogP 2.23, HBA 8, HBD 2, PSA 106.86, QED 0.64
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3C(F)(F)F)s2)ccc1CO
InChIKey: NLDOCDWHNYIGKV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding to human LXRbeta
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 595.69, ALogP 5.72, HBA 6, HBD 1, PSA 91.75, QED 0.27
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)C3=C2C(=O)CC(C)(C)C3)c1
InChIKey: NLRHBVZSXCEKMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 1185.45
Compound (SMILES): O=c1c(OCCN2CCn3c2nc2ccccc23)cn(CC2CC2)nc1-c1ccnn1-c1ccccc1
InChIKey: PMQGNBOUOYQTPQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.57, ALogP 3.75, HBA 9, HBD 0, PSA 83, QED 0.33
Compound (SMILES): CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: LFFCWNLZHCJIOX-GTIRMNPZSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase using isomaltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 269.34, ALogP -2.93, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: ZWQGJSIJKDNYNJ-OROUJIMKSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase using isomaltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 283.37, ALogP -2.54, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: OJCJEJDNSIZDKI-MKBSDNJTSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase using isomaltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 325.45, ALogP -1.37, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): CCCCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: WGLSRNVVLXIYTO-HPCKVWKKSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase using isomaltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.5, ALogP -0.59, HBA 6, HBD 5, PSA 110.38, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: YATZMPAPKBNKEY-MMGNNABSSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase using isomaltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 437.66, ALogP 1.75, HBA 6, HBD 5, PSA 110.38, QED 0.17
Compound (SMILES): CC(C)CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: HPYQEKMWUJXDLA-OFVCAQPDSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase using isomaltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 311.42, ALogP -1.9, HBA 6, HBD 5, PSA 110.38, QED 0.33
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc2ccoc12.Cl
InChIKey: UMJCCCZKGYJSIX-BJILWQEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Qpatch-clamp method
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 345.36, ALogP 5.6, HBA 2, HBD 0, PSA 16.38, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(Cl)Cl
InChIKey: GOSGWKQSZFHDKD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Competitive binding affinity to recombinant N-terminal 6xHis-SUMO-tagged human PDK1 (29 to 436 residues) expressed in Escherichia coli BL-21 assessed as Kd of ADP at 50 uM by isothermal titration calorimetric method (Rvb = 4.27 uM)
Measurement: Kd = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.5, ALogP 4.1, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YSKZRNFKZLWXRG-ZHTKBQOPSA-N
Target: 14-3-3 protein theta (SINGLE PROTEIN), Homo sapiens
UniProt: P27348
Assay: Binding affinity to GST-tagged 125I-labelled full length human 14-3-3tau expressed in Escherichia coli by solid phase assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 2309.73
Compound (SMILES): COc1ccc(Br)cc1/C=c1\sc2nc(=O)c(C)nn2c1=O
InChIKey: UEMYVTYHECWXSR-WDZFZDKYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human Plk2 PBD (355 to 685 residues) using 5-carboxyfluorescein-GPMQTSpTPKNG-OH as substrate incubated for 1 hr prior to addition of substrate by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 380.22, ALogP 1.14, HBA 7, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): CC(C)(C)CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: DVAAJVOJECLOJO-UEQGRHGPSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase using isomaltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 325.45, ALogP -1.51, HBA 6, HBD 5, PSA 110.38, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccccc1CO[C@@H](CO)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: MBPPUFZUZPKYFX-QZZLQVHZSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase using isomaltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.43, ALogP -1.45, HBA 8, HBD 5, PSA 153.52, QED 0.19
Compound (SMILES): O=C(C1=C(O)/C(=C/c2cccc(OCCN3CCCCC3)c2)CCC1)c1ccccc1
InChIKey: SPJJRELPSVANFD-FCDQGJHFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.55, ALogP 5.81, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(OCCN3CCCCC3)cc2)CCC1)c1ccccc1
InChIKey: BNZNGMWBSOSQAB-BSYVCWPDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 417.55, ALogP 5.81, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): O=C(C1=C(O)/C(=C/c2cccc(OCCN3CCCC3)c2)CCC1)c1ccccc1
InChIKey: JKJDJUCPGVEQHN-RELWKKBWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.52, ALogP 5.42, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(OCCN3CCCC3)cc2)CCC1)c1ccccc1
InChIKey: HZXYLDXMKHKPDI-ZBJSNUHESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 30 mins by Ellman's microplate assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 403.52, ALogP 5.42, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): O=c1c2ccccc2nc(S)n1CCc1ccccn1
InChIKey: JRNVKGXYIMWMPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.36, ALogP 2.32, HBA 5, HBD 1, PSA 47.78, QED 0.59
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccn1)Nc1ccc(F)cc1
InChIKey: UEHUAZSKQBFLTL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 434.5, ALogP 3.9, HBA 6, HBD 1, PSA 76.88, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc1
InChIKey: IEFZMSHPGLWDFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.53, ALogP 3.77, HBA 7, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc(OC)c1OC
InChIKey: YNMXZGHQHZPKPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.58, ALogP 3.79, HBA 9, HBD 1, PSA 104.57, QED 0.26
Compound (SMILES): COc1cc(NC(=O)CCSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc(OC)c1OC
InChIKey: AQWPREYWIRWXQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 520.61, ALogP 4.18, HBA 9, HBD 1, PSA 104.57, QED 0.23
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccn1)c1ccc(F)cc1
InChIKey: ZITOWKNWFUMQIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 419.48, ALogP 4.15, HBA 6, HBD 0, PSA 64.85, QED 0.26
Compound (SMILES): NNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccccn1
InChIKey: IAQJJEKONQRALD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 355.42, ALogP 1.12, HBA 7, HBD 2, PSA 102.9, QED 0.23
Compound (SMILES): CNc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OC
InChIKey: UZCWBLUZUMDXML-PNQUVVCRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.47, ALogP 3.93, HBA 8, HBD 3, PSA 126.83, QED 0.23
Compound (SMILES): Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/O
InChIKey: RFJYJWFDGPUVNO-ORBVJSQLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 468.42, ALogP 3.29, HBA 8, HBD 4, PSA 151.82, QED 0.18
Compound (SMILES): CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIKey: XXBBUXMASYVMBJ-VPUKRXIYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.45, ALogP 3.47, HBA 8, HBD 3, PSA 140.82, QED 0.25
Compound (SMILES): Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCCCO
InChIKey: YUUSZYOOPDARLV-IURWMYGYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 526.5, ALogP 3.22, HBA 9, HBD 4, PSA 161.05, QED 0.13
Compound (SMILES): Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCCN1CCCC1
InChIKey: KNWKQGFTYAADHZ-AABVJFSESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 565.58, ALogP 3.93, HBA 9, HBD 3, PSA 144.06, QED 0.14
Compound (SMILES): Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCC(O)CN1CCOCC1
InChIKey: QEHJQNGVEMNSQK-YRJKAGBCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 611.61, ALogP 2.53, HBA 11, HBD 4, PSA 173.52, QED 0.14
Compound (SMILES): CN(C)CCCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIKey: AOICHKUMZOVLSN-ROPCREHHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 553.57, ALogP 3.79, HBA 9, HBD 3, PSA 144.06, QED 0.13
Compound (SMILES): Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCCCN1CCCC1
InChIKey: COQBZROGHXDXAQ-XJECJHNESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 579.61, ALogP 4.32, HBA 9, HBD 3, PSA 144.06, QED 0.12
Compound (SMILES): Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCCCN1CCOCC1
InChIKey: SSKKUDJZPQHMHO-XJECJHNESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 595.61, ALogP 3.56, HBA 10, HBD 3, PSA 153.29, QED 0.12
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCCC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: LCQWPZMPNVZPDB-DOEKTCAHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 601.67, ALogP 5.17, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BIGHQMOUQYMHQN-PIZZNKLWSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OC[C@H]1OCCC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: LCQWPZMPNVZPDB-WYMJOSIYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 601.67, ALogP 5.17, HBA 9, HBD 3, PSA 163.84, QED 0.09
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: BIGHQMOUQYMHQN-WIIGKZCBSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: ZEFLNNLYGODKPF-PIZZNKLWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1CCCO[C@@H]1COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: RSSMNMOOWFOBSD-SXRUTACXSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 563.67, ALogP 5.66, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: ZEFLNNLYGODKPF-WIIGKZCBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 629.6, ALogP 4.63, HBA 10, HBD 3, PSA 173.07, QED 0.15
Compound (SMILES): N[C@@H](COP(=O)(O)O[C@@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Cl)cc2)c1)C(=O)O
InChIKey: HYGFIXKGSYLQJL-WIIGKZCBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 664.04, ALogP 5.28, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): Cc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OC[C@H]3OCCC[C@H]3OP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: LBSSBBQXJGJPJY-GNSPLJBXSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 643.63, ALogP 4.94, HBA 10, HBD 3, PSA 173.07, QED 0.14
Compound (SMILES): N[C@@H](COP(=O)(O)OC[C@H]1OCCC[C@H]1OC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Cl)cc2)c1)C(=O)O
InChIKey: LIMYTUSBKLMPQR-WIIGKZCBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 receptor expressed in HEK293A cells after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 664.04, ALogP 5.28, HBA 10, HBD 3, PSA 173.07, QED 0.13
Compound (SMILES): Cc1ccc(Oc2cccc(COc3ccccc3CCC(=O)O[C@@H]3CCCO[C@@H]3COP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: RTEJSUMZCQNBPP-GNSPLJBXSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293A cells cotransfected with chimeric Galphaq/il after 1.5 hrs by alkaline phosphatase tagged-TGFalpha shedding assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 643.63, ALogP 4.94, HBA 10, HBD 3, PSA 173.07, QED 0.14