lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)cnc1N
InChIKey: SLPGVUGNEKBWEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)cnc1N
InChIKey: OZYUKAKKGKFWMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cnc1N
InChIKey: KSFQJLSQGFAJRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)cnc1N
InChIKey: KLNKWQSHMVRXAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 417.88, ALogP 2.54, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3Cl)c2)cnc1N
InChIKey: CSPAVQIOKSVCRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.31, ALogP 3.33, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3Cl)c2)cnc1N
InChIKey: WLWNPIXCZPZWEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 470.31, ALogP 3.33, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3Cl)c2)cnc1N
InChIKey: MJFDAANNYACNHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.77, ALogP 3.85, HBA 6, HBD 3, PSA 127.07, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CNC(=O)CNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GMFLCVYDZKHPST-CVINIGLTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1331.46
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: BLGKGVMDNWKDHK-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 505.94, ALogP 6.62, HBA 2, HBD 2, PSA 54.02, QED 0.37
Compound (SMILES): O=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: BLGKGVMDNWKDHK-RUZDIDTESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 505.94, ALogP 6.62, HBA 2, HBD 2, PSA 54.02, QED 0.37
Compound (SMILES): O=C(N[C@@H]1CCOC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: DHMLGNAZPHKXCU-QPPBQGQZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 507.92, ALogP 5.47, HBA 3, HBD 2, PSA 63.25, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CCOC1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: DHMLGNAZPHKXCU-ZJSXRUAMSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 44590 nM (pChEMBL 4.349999904632568)
Descriptors: MW 507.92, ALogP 5.47, HBA 3, HBD 2, PSA 63.25, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CCOC1=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: GGJFEJFPERAGHH-YKSBVNFPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 521.9, ALogP 4.99, HBA 4, HBD 2, PSA 80.32, QED 0.35
Compound (SMILES): O=C(N[C@@H]1CCOC1=O)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: GGJFEJFPERAGHH-HYBUGGRVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 14460 nM (pChEMBL 4.840000152587891)
Descriptors: MW 521.9, ALogP 4.99, HBA 4, HBD 2, PSA 80.32, QED 0.35
Compound (SMILES): O=C(NC1CCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: WOGLBGNRQWGHDT-QBGQUKIHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 541.92, ALogP 6.87, HBA 2, HBD 2, PSA 54.02, QED 0.33
Compound (SMILES): O=C(NC1CCC(F)(F)C1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: WOGLBGNRQWGHDT-UIDYPRJRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 541.92, ALogP 6.87, HBA 2, HBD 2, PSA 54.02, QED 0.33
Compound (SMILES): O=C(NC1CCCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: AFRANBMASNKZOJ-SANMLTNESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 519.97, ALogP 7.01, HBA 2, HBD 2, PSA 54.02, QED 0.34
Compound (SMILES): O=C(NC1CCCCC1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: AFRANBMASNKZOJ-AREMUKBSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate after 10 mins by scintillation counting
Measurement: IC50 = 91820 nM (pChEMBL 4.039999961853027)
Descriptors: MW 519.97, ALogP 7.01, HBA 2, HBD 2, PSA 54.02, QED 0.34
Compound (SMILES): O=C(NC1CCCCC1(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: RQMPBWGTCAULHD-YNMFNDETSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.95, ALogP 7.26, HBA 2, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(NC1CCCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: BNSQYUBTRASHLN-XGCAABAXSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 555.95, ALogP 7.26, HBA 2, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(NC1CCC(F)(F)CC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: VFCFRNBIFMNTOD-SANMLTNESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 555.95, ALogP 7.26, HBA 2, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: DLEGYAJVPJEXJD-SANMLTNESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 553.96, ALogP 6.84, HBA 3, HBD 2, PSA 63.25, QED 0.29
Compound (SMILES): O=C(NC1CCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: AMAKXBAXHDIALG-GHZUAHJPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 589.94, ALogP 7.08, HBA 3, HBD 2, PSA 63.25, QED 0.26
Compound (SMILES): O=C(N[C@@H]1CCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: AMAKXBAXHDIALG-IBVKSMDESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 589.94, ALogP 7.08, HBA 3, HBD 2, PSA 63.25, QED 0.26
Compound (SMILES): O=C(N[C@H]1CCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: AMAKXBAXHDIALG-FNZWTVRRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 589.94, ALogP 7.08, HBA 3, HBD 2, PSA 63.25, QED 0.26
Compound (SMILES): O=C(NC1CC1(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: XJUOPIKMFWLXFK-AKRCKQFNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 561.89, ALogP 6.3, HBA 3, HBD 2, PSA 63.25, QED 0.3
Compound (SMILES): O=C(NC1CC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: JKPLEZZMLLSVDS-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 575.91, ALogP 6.69, HBA 3, HBD 2, PSA 63.25, QED 0.28
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCCC1
InChIKey: DMFVXBROHLQAAQ-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 539.93, ALogP 6.4, HBA 3, HBD 1, PSA 54.46, QED 0.34
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC(F)(F)C1
InChIKey: JMGHVKIMVDNFLW-VWLOTQADSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 575.91, ALogP 6.65, HBA 3, HBD 1, PSA 54.46, QED 0.31
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CC[C@H](F)C1
InChIKey: MUIDARRFIBRCFR-DFBJGRDBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 557.92, ALogP 6.35, HBA 3, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CC[C@@H](F)C1
InChIKey: MUIDARRFIBRCFR-CLOONOSVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 557.92, ALogP 6.35, HBA 3, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CC(F)(F)C(F)(F)C1
InChIKey: YDKKQJIIYDKIGB-QHCPKHFHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 611.89, ALogP 6.89, HBA 3, HBD 1, PSA 54.46, QED 0.28
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC(C(F)(F)F)C1
InChIKey: GQABHQZZYMNCSN-HHPDBAQJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 607.93, ALogP 7.19, HBA 3, HBD 1, PSA 54.46, QED 0.28
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC[C@H]1C(F)(F)F
InChIKey: ZDLIMRSYHBJXIT-DHLKQENFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 24040 nM (pChEMBL 4.619999885559082)
Descriptors: MW 607.93, ALogP 7.33, HBA 3, HBD 1, PSA 54.46, QED 0.27
Compound (SMILES): O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCC[C@@H]1C(F)(F)F
InChIKey: ZDLIMRSYHBJXIT-RDGATRHJSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 607.93, ALogP 7.33, HBA 3, HBD 1, PSA 54.46, QED 0.27
Compound (SMILES): CCCNC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: OILMOUHSDFSECV-DEOSSOPVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 527.92, ALogP 6.31, HBA 3, HBD 2, PSA 63.25, QED 0.3
Compound (SMILES): O=C(NCCC(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: NORZGEJMRUDBDL-QHCPKHFHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 581.89, ALogP 6.85, HBA 3, HBD 2, PSA 63.25, QED 0.26
Compound (SMILES): O=C(NCC(F)(F)C(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: MDWIBDBYTJHKEJ-QFIPXVFZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 617.87, ALogP 7.09, HBA 3, HBD 2, PSA 63.25, QED 0.24
Compound (SMILES): CCNC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: LRYPSUCKTMZWLL-QHCPKHFHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 513.89, ALogP 5.92, HBA 3, HBD 2, PSA 63.25, QED 0.35
Compound (SMILES): O=C(NCC(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: CWPDDPRIKADOKV-QFIPXVFZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrate by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 567.86, ALogP 6.46, HBA 3, HBD 2, PSA 63.25, QED 0.29
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIKey: UGEPDCBUBHEDOM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 499.68, ALogP 3.48, HBA 4, HBD 2, PSA 95.58, QED 0.54
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCC3CCOCC3)cc2)CC1
InChIKey: URLJMCIBZUDAAX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 449.57, ALogP 1.69, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1
InChIKey: CZRGIAKERGAHBR-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 450.56, ALogP 0.2, HBA 6, HBD 2, PSA 108.05, QED 0.55
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccc4ccccc34)cc2)CC1
InChIKey: UQQYGFVSKQCXSS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.59, ALogP 3.23, HBA 4, HBD 2, PSA 95.58, QED 0.51
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NC3CCCc4ccccc43)cc2)CC1
InChIKey: KEUVKUJZDHVZEK-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 467.59, ALogP 2.95, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1
InChIKey: FPIAWVUUBDJBEZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.56, ALogP 2.04, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: LNONYODXMPJCHD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 509.55, ALogP 3.13, HBA 4, HBD 2, PSA 95.58, QED 0.53
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)CC1
InChIKey: AWPGHNWZRJNSLM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 476, ALogP 2.77, HBA 4, HBD 2, PSA 95.58, QED 0.57
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc2)CC1
InChIKey: NAKBZGQGRIHKEQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.58, ALogP 2.12, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(C)(C)C)cc3)cc2)CC1
InChIKey: QGUIATORHZBICZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 497.66, ALogP 3.41, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(-c4ccccc4)cc3)cc2)CC1
InChIKey: ODXKMZJAJSAIMS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 517.65, ALogP 3.78, HBA 4, HBD 2, PSA 95.58, QED 0.42
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4ccccc4c3)cc2)CC1
InChIKey: PBTLYMBJIVKOOA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 491.61, ALogP 3.27, HBA 4, HBD 2, PSA 95.58, QED 0.47
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc4cccnc4c3)cc2)CC1
InChIKey: WPWLMDOGOGQWPY-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 492.6, ALogP 2.66, HBA 5, HBD 2, PSA 108.47, QED 0.47
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3OC)cc2)CC1
InChIKey: HCLYOGKTJZPRMX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 471.58, ALogP 2.12, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)CC1
InChIKey: HDKRHKNPKSVEFV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 501.61, ALogP 2.13, HBA 6, HBD 2, PSA 114.04, QED 0.48
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc4c3OCO4)cc2)CC1
InChIKey: NIBBYPPABNDXKZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 485.56, ALogP 1.84, HBA 6, HBD 2, PSA 114.04, QED 0.55
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc4c3OCC4)cc2)CC1
InChIKey: RXJMEOXPHVITEA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 483.59, ALogP 2.05, HBA 5, HBD 2, PSA 104.81, QED 0.56
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)CC1
InChIKey: PYLMYKGXLKOZHB-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476, ALogP 2.77, HBA 4, HBD 2, PSA 95.58, QED 0.57
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C)c(C)c3)cc2)CC1
InChIKey: NCNNHFQOVCOJNF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 469.61, ALogP 2.73, HBA 4, HBD 2, PSA 95.58, QED 0.58
Compound (SMILES): C=CC(=O)NC1CCN(C(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIKey: ISDIXWPSLJUSDH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.47, ALogP 3.34, HBA 4, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): C=CC(=O)NC1CCN(Cc2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIKey: ZAQLLYPJQSBWPM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.49, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)C1
InChIKey: MHUVSJCDOKWREY-OITUCODZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 453.05, ALogP 4.38, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@H]1C(=O)NC1CCCCC1
InChIKey: HJDHXRWDPKGUID-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 384.93, ALogP 3.25, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)NC1CCCCC1
InChIKey: WRMNTMIZEUMXFM-LJQANCHMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.96, ALogP 3.64, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: XMKRTNRAKFOHRO-SPYBWZPUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 414.96, ALogP 2.61, HBA 4, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: PBJKZVBUXYWKPE-RPIGTEBOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 451.03, ALogP 4.13, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: IDOZZJFHEYUHMV-FCNBXJQRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 467.03, ALogP 3.25, HBA 4, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): COC(=O)[C@H]1CC2COCC(C1)[C@H]2NC(=O)[C@@]1(C)CCCN1S(=O)(=O)c1cccc(Cl)c1C
InChIKey: HPTXYEAGBKMMKR-LKZIIGBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 499.03, ALogP 2.52, HBA 6, HBD 1, PSA 102.01, QED 0.63
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)NC1CCCCC1
InChIKey: WRMNTMIZEUMXFM-IBGZPJMESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 398.96, ALogP 3.64, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: XMKRTNRAKFOHRO-DOXZYTNZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 414.96, ALogP 2.61, HBA 4, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: IDOZZJFHEYUHMV-XOJSVIOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 467.03, ALogP 3.25, HBA 4, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)cc1OC
InChIKey: GSCCZRKVERMPLE-OIHCKXPBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 478.61, ALogP 2.3, HBA 6, HBD 2, PSA 105.17, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)cc1
InChIKey: RMMHAMDRTFVCGD-QBIZNQIQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 474.67, ALogP 3.58, HBA 4, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1ccc(C#N)cc1Cl
InChIKey: DQECPTOKFUXHOW-FCNBXJQRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 478.01, ALogP 2.81, HBA 5, HBD 2, PSA 110.5, QED 0.69
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1ccccc1C#N
InChIKey: ZJLVAYCYGSVTKL-IDDXMQBXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 443.57, ALogP 2.16, HBA 5, HBD 2, PSA 110.5, QED 0.74
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)cc1
InChIKey: DOBQJQQLAUYHGA-BGFYTFCKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 460.6, ALogP 2.49, HBA 5, HBD 2, PSA 103.78, QED 0.66
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VCHACMCOZRCESE-UVBOZOJWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.66, ALogP 3.95, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1cccnc1
InChIKey: BBBUKQRTMPJLSL-WDOBWYJBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.55, ALogP 1.68, HBA 5, HBD 2, PSA 99.6, QED 0.77
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1cccs1
InChIKey: RNBHWOSPHYFAGN-LNRHKILSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.59, ALogP 2.35, HBA 5, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1ccc(Br)s1
InChIKey: COFQAKCKCHDGNW-TUTDZANASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 503.48, ALogP 3.11, HBA 5, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: FMAKUZMSDBENNW-OPDSBUNKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 469.61, ALogP 2.83, HBA 5, HBD 2, PSA 99.6, QED 0.72
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@]3(C)C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)cccc12
InChIKey: XEOCDVSKIYYOBM-VVJSSFDNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 511.69, ALogP 3.5, HBA 5, HBD 2, PSA 89.95, QED 0.64
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)cc1)C(F)(F)F
InChIKey: QMTOBZMYQWILCD-SMSXFCMXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 530.61, ALogP 3.06, HBA 5, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): CC(O)(c1ccc(S(=O)(=O)N2CCC[C@]2(C)C(=O)N[C@H]2C3CC4CC2C[C@](C#N)(C4)C3)cc1)C(F)(F)F
InChIKey: UXTZECJZSNUHQI-OWQHUSDESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 539.62, ALogP 3.83, HBA 5, HBD 2, PSA 110.5, QED 0.59
Compound (SMILES): COC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)[C@@]1(C)CCCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1)C(C3)C2
InChIKey: DZLDGEWDEICTCW-WEGHCPDRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 572.65, ALogP 3.48, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): CC[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: MLESUAMUQMNOHS-JAUICACMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 483.63, ALogP 3.22, HBA 5, HBD 2, PSA 99.6, QED 0.68
Compound (SMILES): C=CC[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: OMQLMYCBTOHTHX-AURALLIGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 495.65, ALogP 3.39, HBA 5, HBD 2, PSA 99.6, QED 0.6
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2)c(F)c1
InChIKey: ZLLZRKQQNGBXRD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 230.24, ALogP 3.12, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CC(C)(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: HGRGFZWEVKNHJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.31, ALogP 3.28, HBA 2, HBD 1, PSA 54.37, QED 0.87
Compound (SMILES): COc1ccc2cc(C3(C(=O)O)CC3)ccc2c1
InChIKey: WTWMMLNKVGWJFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 242.27, ALogP 2.96, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)C1(c2cccc(Oc3ccccc3)c2)CC1
InChIKey: VCWRLTIQCLLWBJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30 seconds
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 254.28, ALogP 3.6, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3Cl)c2)cnc1N
InChIKey: BCBTUQAQAPMKAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 486.77, ALogP 3.85, HBA 6, HBD 3, PSA 127.07, QED 0.5
Compound (SMILES): CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N
InChIKey: FIMDHTYPJGAISK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 419.41, ALogP 2.16, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N
InChIKey: GEYLKEHPEKRUTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 453.86, ALogP 2.82, HBA 6, HBD 3, PSA 127.07, QED 0.54
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3C)c2)cnc1N
InChIKey: LFOKRWIYRIYGNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 449.9, ALogP 2.99, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): Nc1cnc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cn1
InChIKey: CKBWCIDORZJJTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.81, ALogP 3.46, HBA 5, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cn1
InChIKey: AFVKBPLUPVLQSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 396.81, ALogP 3.46, HBA 5, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): COc1nc(N)ncc1-c1ccc(Cl)c(S(=O)(=O)Nc2cccc(F)c2F)c1
InChIKey: OPIOWYFBJZWXNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.83, ALogP 3.47, HBA 6, HBD 2, PSA 107.2, QED 0.65
Compound (SMILES): Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)c(OCC(F)(F)F)n1
InChIKey: CHMOOBNEQKUVCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.83, ALogP 4.4, HBA 6, HBD 2, PSA 107.2, QED 0.49
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1OC
InChIKey: JPTMGCYMHIJHRQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA by high throughput assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.4, ALogP 4.5, HBA 4, HBD 2, PSA 73.16, QED 0.53
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(C#N)c4)cc23)cc1OC
InChIKey: DZBBOKXUSCCELR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 4.79, HBA 4, HBD 1, PSA 70.93, QED 0.57
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: MJYJMOYFDMVCLO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA by high throughput assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 286.34, ALogP 3.87, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: YWOJRGRRNWQSOH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA by high throughput assay
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 286.34, ALogP 3.87, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1
InChIKey: GLAKIOPBITWYNQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA by high throughput assay
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 285.35, ALogP 4.48, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)c1
InChIKey: IPYLXIRSDAUFJF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA by high throughput assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 310.36, ALogP 4.35, HBA 3, HBD 2, PSA 78.49, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2cnc3[nH]cc(-c4cccc(N)c4)c3c2)c1
InChIKey: WELBHFQHGYVGJA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA by high throughput assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 310.36, ALogP 4.35, HBA 3, HBD 2, PSA 78.49, QED 0.54
Compound (SMILES): Nc1cncc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: FVHOGNFYVWIKLP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 287.33, ALogP 3.27, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CNc1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: AHRYOXBUHLKQGV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 300.37, ALogP 4.33, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): CN(C)c1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: QLGACVZCLAAVSH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 26.47 nM (pChEMBL 7.579999923706055)
Descriptors: MW 314.39, ALogP 4.36, HBA 3, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: MYQFPDKHULDYKZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 301.35, ALogP 4.3, HBA 3, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1
InChIKey: UHJLLGNUFFCXJB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 328.38, ALogP 4.25, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): Nc1ccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1
InChIKey: NMHQKWRSMMITGM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 25.02 nM (pChEMBL 7.599999904632568)
Descriptors: MW 286.34, ALogP 3.87, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc1N
InChIKey: BIQBJMLWOWAZPF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA assessed as [gamma33P]ATP incorporation into substrate
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 316.36, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.56