lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccc(C(F)(F)F)c3)CC1)C2
InChIKey: HRVLKKDUPMXUNN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 417.43, ALogP 3.42, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc(C(F)(F)F)cc3)CC1)C2
InChIKey: FRWIIFSPNRVERL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 417.43, ALogP 3.42, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): CN(C)c1ccc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
InChIKey: SIZUTXILIWZSBX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 392.5, ALogP 2.47, HBA 4, HBD 1, PSA 69.88, QED 0.85
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccncc3)CC1)C2
InChIKey: AOZCRPBUUBEYOW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.42, ALogP 1.8, HBA 4, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccnc3)CC1)C2
InChIKey: OVLKNUOJLKTKMD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 350.42, ALogP 1.8, HBA 4, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccccn3)CC1)C2
InChIKey: CCGJVGSERDTSKY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 1.8, HBA 4, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccs3)CC1)C2
InChIKey: VASLQBSSVPMGKR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 355.46, ALogP 2.47, HBA 4, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccsc3)CC1)C2
InChIKey: RBNSMVGFGNNHLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 355.46, ALogP 2.47, HBA 4, HBD 1, PSA 66.64, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccco3)CC1)C2
InChIKey: XEVOIPORGFHFTR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.4, ALogP 2, HBA 4, HBD 1, PSA 79.78, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccoc3)CC1)C2
InChIKey: HAPBLGPUQRBOCG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 339.4, ALogP 2, HBA 4, HBD 1, PSA 79.78, QED 0.92
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc[nH]3)CC1)C2
InChIKey: RRKFGRBPRSLJIT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 338.41, ALogP 1.73, HBA 3, HBD 2, PSA 82.43, QED 0.89
Compound (SMILES): Cn1cccc1CN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
InChIKey: RQJRYJMBMVWZEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.44, ALogP 1.74, HBA 4, HBD 1, PSA 71.57, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccc4[nH]ccc34)CC1)C2
InChIKey: ZAILEKMOQXHRQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 388.47, ALogP 2.89, HBA 3, HBD 2, PSA 82.43, QED 0.72
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc4[nH]ccc4c3)CC1)C2
InChIKey: WFMWDGUOCLWPNZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay
Measurement: Kd = 3017 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.47, ALogP 2.89, HBA 3, HBD 2, PSA 82.43, QED 0.72
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCOCC3)CC1)C2
InChIKey: JDUWWYRZYIZTIV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 343.43, ALogP 1.38, HBA 4, HBD 1, PSA 75.87, QED 0.9
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: UYRWBJIRLVJAMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 377.44, ALogP 2.78, HBA 3, HBD 1, PSA 66.64, QED 0.88
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCN(C3CCC4(CC3)OCCO4)CC1)C2
InChIKey: VDHNNDGVTZVKBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Biochemical Assay: The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the polarization signal observed upon binding of the probe to PARP-1, -2 and -3.The probe of formula (IP) was tested for its ability to bind FL PARP-1, -2 and -3 in a titration experiment. The assay performances were then evaluated (ZÃ¢ factor) as well as the displacement of the probe by its scaffold and known commercially available PARP inhibitors. In all of the experiments, the polarization signal was measured using a Saphire2 plate reader (Tecan). Data analysis was performed using Dynafit software. In particular, titration data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, while displacement data were fitted to the following equilibria: Enzyme+probe <==> Complex Enzyme-probe, Enzyme+Compound <==> Complex Enzyme-Compound, whereby binding of probe and compound on the enzyme are mutually exclusive.
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.49, ALogP 1.89, HBA 5, HBD 1, PSA 85.1, QED 0.84
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1ccc(F)c2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: MSLJBNUZYHPJBH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.43, ALogP 2.92, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): NC(=O)c1cc(Cl)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
InChIKey: MDAVOHPUDVLWCS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay
Measurement: Kd < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 411.88, ALogP 3.44, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(Cl)(Cl)CC3)CC1)C2
InChIKey: CXTSPYBVOJLLFL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PAR formation preincubated for 30 mins followed by H2O2 addition measured after 15 mins by immunocytochemical analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.34, ALogP 3.46, HBA 3, HBD 1, PSA 66.64, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
InChIKey: UTTXPVADCDYRBS-JXOAFFINSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 420.18, ALogP -2.37, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): COc1cc(C(=O)N/N=C/c2cc(-c3cccc(C(=O)O)c3)co2)cc(OC)c1OC
InChIKey: WLJBKPJKDQJKRM-FOKLQQMPSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver purified lactate dehydrogenase-A using pyruvate as substrate assessed as NADH oxidation for 3 mins by fluorimetric method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 424.41, ALogP 3.43, HBA 7, HBD 2, PSA 119.59, QED 0.42
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3ccc4[nH]ccc4c3)o2)c1
InChIKey: MLUGAEOXORYDIO-FSJBWODESA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver purified lactate dehydrogenase-A using pyruvate as substrate assessed as NADH oxidation for 3 mins by fluorimetric method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 373.37, ALogP 3.89, HBA 4, HBD 3, PSA 107.69, QED 0.36
Compound (SMILES): O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc(O)cc2O)o1
InChIKey: WVNWXGUPFZZHDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by oxidized TMPD detection based colorimetric assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.43, ALogP 3.48, HBA 9, HBD 2, PSA 127.16, QED 0.43
Compound (SMILES): Nc1ccc(-c2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1
InChIKey: NXUGNUNUQPRQIH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by oxidized TMPD detection based colorimetric assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.45, ALogP 3.65, HBA 8, HBD 1, PSA 112.72, QED 0.43
Compound (SMILES): O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: QUBLCFFIKVKFME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by oxidized TMPD detection based colorimetric assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 441.88, ALogP 4.72, HBA 7, HBD 0, PSA 86.7, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1
InChIKey: BLDMCAJCUTWQRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by oxidized TMPD detection based colorimetric assay
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 437.46, ALogP 4.08, HBA 8, HBD 0, PSA 95.93, QED 0.39
Compound (SMILES): O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: LCPYSDJBXZLZLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by oxidized TMPD detection based colorimetric assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 452.43, ALogP 3.98, HBA 9, HBD 0, PSA 129.84, QED 0.28
Compound (SMILES): CC(C)C(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)c(C(=O)c2ccccc2)c(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: WKFPHDJOQGQWKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 702.84, ALogP 7.55, HBA 10, HBD 5, PSA 186.5, QED 0.14
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: BTXPWFWKKABTDU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 724.93, ALogP 8.86, HBA 10, HBD 5, PSA 186.5, QED 0.07
Compound (SMILES): CC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)c(C(=O)C(C)C)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: YZQHQZHJUAJWLA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 696.88, ALogP 7.93, HBA 10, HBD 5, PSA 186.5, QED 0.12
Compound (SMILES): CC(C)CC(=O)c1c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: FINQJSXRBIUNSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 710.91, ALogP 8.32, HBA 10, HBD 5, PSA 186.5, QED 0.11
Compound (SMILES): CC(C)C(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: JUXUXBIHGDQKND-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.51, ALogP 4.4, HBA 7, HBD 4, PSA 132.13, QED 0.4
Compound (SMILES): CCCCCC(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: YVPNNOJXPNTVIC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.57, ALogP 5.32, HBA 7, HBD 4, PSA 132.13, QED 0.23
Compound (SMILES): CC(C)CC(=O)c1c(O)cc(O)c(C(CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O
InChIKey: YSAVKMRGMAQMHR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 460.57, ALogP 5.18, HBA 7, HBD 4, PSA 132.13, QED 0.33
Compound (SMILES): CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIKey: AYAUOXWJIWVPSO-CQSZACIVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 414.5, ALogP 4.53, HBA 6, HBD 2, PSA 100.9, QED 0.56
Compound (SMILES): CCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2C(C)C
InChIKey: YQPXXSURWAVKGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.55, ALogP 5.45, HBA 6, HBD 2, PSA 100.9, QED 0.35
Compound (SMILES): CC(C)C(=O)c1c(O)c([C@@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIKey: KVTUJCVXNLQMJG-RBUKOAKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.81, ALogP 7.28, HBA 9, HBD 3, PSA 155.27, QED 0.21
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2C(C)C
InChIKey: ONHJVOVFAJTQMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 678.86, ALogP 8.21, HBA 9, HBD 3, PSA 155.27, QED 0.13
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C3C(C)C)C(C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): CC(C)C(C1=C(O)CC(C)(C)CC1=O)c1c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: OYSRHFRJMUNYNG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 708.93, ALogP 9.63, HBA 9, HBD 6, PSA 172.59, QED 0.15
Compound (SMILES): CC(=O)c1c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: JBCZOCJPZBVERT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.7, ALogP 6.89, HBA 8, HBD 5, PSA 152.36, QED 0.23
Compound (SMILES): CC(C)C(=O)c1c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: VIBIBXVGKGCKIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 584.75, ALogP 7.52, HBA 8, HBD 5, PSA 152.36, QED 0.2
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: ABBIAAXTUNVDCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.8, ALogP 8.45, HBA 8, HBD 5, PSA 152.36, QED 0.12
Compound (SMILES): CC(C)C(C1=C(O)CC(C)(C)CC1=O)c1c(O)c(C(=O)c2ccccc2)c(O)c(C(C2=C(O)CC(C)(C)CC2=O)C(C)C)c1O
InChIKey: XJXBMDXUNSJLIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 618.77, ALogP 7.92, HBA 8, HBD 5, PSA 152.36, QED 0.19
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(CC(C)C)C2=C(O)CC(C)(C)CC2=O)c(O)c(C(CC(C)C)C2=C(O)CC(C)(C)CC2=O)c1O
InChIKey: HUILNBNQDDEZBF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 640.86, ALogP 9.23, HBA 8, HBD 5, PSA 152.36, QED 0.11
Compound (SMILES): CC(C)C(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c1O
InChIKey: ADZKZVSFVGKKPU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 596.68, ALogP 7.45, HBA 8, HBD 5, PSA 152.36, QED 0.17
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c1O
InChIKey: MGYPPJDPKOINHV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 624.73, ALogP 8.38, HBA 8, HBD 5, PSA 152.36, QED 0.11
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)cn1
InChIKey: BRDUSUXFKHVFPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1sc(C)nc1C
InChIKey: HFAIDWHNSPXAQE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 545.56, ALogP 5.92, HBA 7, HBD 0, PSA 73.14, QED 0.29
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1ccnc(C)c1
InChIKey: CHJURRSPZPJQDD-DEOSSOPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 525.51, ALogP 5.55, HBA 6, HBD 0, PSA 73.14, QED 0.32
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccnc1
InChIKey: IWAXRPGHQDCRKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.46, ALogP 4.36, HBA 7, HBD 0, PSA 78.07, QED 0.38
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cc(C)nc1C
InChIKey: KGPFQQPWYSPTJE-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 528.51, ALogP 4.98, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIKey: MFNXWKSZMSWLHM-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.46, ALogP 4.66, HBA 6, HBD 0, PSA 68.84, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2OCC(F)(F)F)cn1
InChIKey: CXFTXUPYIHPUAT-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 582.48, ALogP 5.6, HBA 7, HBD 0, PSA 78.07, QED 0.28
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cc2F)cn1
InChIKey: SRZFYIWAAUXLMD-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)c1F
InChIKey: VDPXCTBZYYXCRN-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-n2cnc(C)c2)c(F)cc1-c1cn(C2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: PAKLKPUAVWQYOT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIKey: BQUQVJAHQWKROE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.45, ALogP 4.06, HBA 7, HBD 0, PSA 81.73, QED 0.41
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)cnc1-n1cnc(C)c1
InChIKey: XATMGDHWHJHERK-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): Cc1cn(-c2ncc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)s2)cn1
InChIKey: AEOHAODZUOCKHN-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 42 production by electrochemiluminescent assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 491.47, ALogP 4.12, HBA 8, HBD 0, PSA 81.73, QED 0.4
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1cnn(C)c1
InChIKey: CNUOVJNPAJBGDE-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.48, ALogP 4.58, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1
InChIKey: AOKWWJCIJNZVJJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-c1nnc(C)o1
InChIKey: MGGDXQKIOSVHIB-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 516.46, ALogP 4.53, HBA 8, HBD 0, PSA 99.17, QED 0.36
Compound (SMILES): Cc1cc(C#Cc2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccn1
InChIKey: OMEHGLWRYGXEEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 443.4, ALogP 3.6, HBA 5, HBD 0, PSA 63.91, QED 0.45
Compound (SMILES): CC(C)(NS(=O)(=O)c1cc(F)c(F)cc1F)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: CACKWZSWZJRLFN-HKDHMIFRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 473.52, ALogP 1.96, HBA 4, HBD 3, PSA 118.36, QED 0.55
Compound (SMILES): CC(C)(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: ZSCNPOIGGLAUSB-ACPSHBDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 488.44, ALogP 2.85, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(NS(=O)(=O)c1c(F)cccc1F)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: QVGMGMLLCFKFLJ-HWYZJANGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.53, ALogP 1.82, HBA 4, HBD 3, PSA 118.36, QED 0.61
Compound (SMILES): CC(C)(NS(=O)(=O)c1cc(F)cc(F)c1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: ZXNJFMYNNXCBLV-ACPSHBDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.53, ALogP 1.82, HBA 4, HBD 3, PSA 118.36, QED 0.61
Compound (SMILES): CC(C)(NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: BYMZPSLZYUDETG-ACPSHBDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.44, ALogP 2.85, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIKey: CVRKUBKSVAOYAB-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.52, ALogP 2.28, HBA 4, HBD 3, PSA 112.57, QED 0.63
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(C(=O)NN)(C3)C2
InChIKey: FCOXYSSAJUQXBE-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.55, ALogP 1.18, HBA 5, HBD 4, PSA 130.39, QED 0.29
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(C#N)(C3)C2
InChIKey: QBJWFBRBGNALMC-VMJYUYMSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.52, ALogP 2.72, HBA 4, HBD 2, PSA 99.06, QED 0.77
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(CO)(C3)C2
InChIKey: KNSQRFXJCMPXOL-VMJYUYMSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.54, ALogP 2.19, HBA 4, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(CC(=O)O)(C3)C2
InChIKey: QVJVPTGVXWMFSE-ANYAQWSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.55, ALogP 2.67, HBA 4, HBD 3, PSA 112.57, QED 0.59
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(CC#N)(C3)C2
InChIKey: YYHRNDDZJCIGNA-ROSSOWDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.55, ALogP 3.11, HBA 4, HBD 2, PSA 99.06, QED 0.72
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(C(=N)NO)(C3)C2
InChIKey: XYLBSISFKOMLOY-ZWRMXLCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.55, ALogP 2.15, HBA 5, HBD 5, PSA 131.38, QED 0.26
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(CC(N)=O)(C3)C2
InChIKey: BWKFRZAYGODFIN-ANYAQWSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.56, ALogP 2.07, HBA 4, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC1C2CC3CC1CC(CCC(N)=O)(C3)C2
InChIKey: KXDJXQBXZXZTSA-LSVFDGOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 465.59, ALogP 2.46, HBA 4, HBD 3, PSA 118.36, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ncccc43)c(F)c2)cn1
InChIKey: DCQAUWNCGVQNOP-GMAHTHKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 447.51, ALogP 3.66, HBA 6, HBD 2, PSA 84.97, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC[C@@H]4O)c4ncccc43)c(F)c2)cn1
InChIKey: RWMUXUULPPWNFE-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 449.49, ALogP 2.5, HBA 7, HBD 2, PSA 94.2, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc(Cn3nc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ncccc43)c(F)c2)cn1
InChIKey: LKHOWSWHCJVABM-FPOVZHCZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 448.5, ALogP 3.05, HBA 7, HBD 2, PSA 97.86, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC[C@@]4(C)O)c4ncccc43)c(F)c2)cn1
InChIKey: KIJJKSWIIOQXOZ-WIOPSUGQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.51, ALogP 2.89, HBA 7, HBD 2, PSA 94.2, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)c(F)c2)cn1
InChIKey: ARXNYUWFHDFBSN-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 449.49, ALogP 2.5, HBA 7, HBD 2, PSA 94.2, QED 0.49
Compound (SMILES): Cn1ncc2cc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)ccc21
InChIKey: LYJAMSDSQDEVPS-PXNSSMCTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 162.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 405.46, ALogP 1.85, HBA 7, HBD 2, PSA 94.2, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)cc2)cn1
InChIKey: DPQZMHNEOGYFCG-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 431.5, ALogP 2.36, HBA 7, HBD 2, PSA 94.2, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)cn2)cn1
InChIKey: YBYBWGIRJCSNDL-FPOVZHCZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 432.48, ALogP 1.76, HBA 8, HBD 2, PSA 107.09, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)cc2F)cn1
InChIKey: HOBJVAMYXRFLOT-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.49, ALogP 2.5, HBA 7, HBD 2, PSA 94.2, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(Cn2cc(C(=O)N[C@H]3COCC[C@@H]3O)c3ncccc32)cc1
InChIKey: IZXFTAMPTGSWLG-HKUYNNGSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat muscarinic M1 receptor expressed in CHO cells assessed as basal and acetylcholine-stimulated Ca2+ level by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.46, ALogP 1.32, HBA 6, HBD 3, PSA 105.48, QED 0.59
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: IRMHXRHXLFRZFM-ZIAGYGMSSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 413.46, ALogP 1.71, HBA 9, HBD 2, PSA 105.79, QED 0.59
Compound (SMILES): C=CC(=O)N1C[C@@H]2CN(c3nc(Nc4ccc(N5CCN(C)CC5)cc4)c4ncn(C(C)C)c4n3)C[C@@H]2C1
InChIKey: CBZIPGPDJXMUAK-OYRHEFFESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant in human H1975 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 515.67, ALogP 2.98, HBA 9, HBD 1, PSA 85.66, QED 0.5
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(CCO)c3n2)C1
InChIKey: WEUCCQODBSFSNN-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant in human H1975 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 491.6, ALogP 1.19, HBA 10, HBD 3, PSA 114.68, QED 0.4
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3C)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: HLSFKKBVOPHVAO-UKRRQHHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 427.49, ALogP 2.02, HBA 9, HBD 2, PSA 105.79, QED 0.58
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C4CCN(C)C4)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: BSFRRHNDBNCWNZ-YJEKIOLLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746-A750 deletion mutant in human PC9 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.59, ALogP 2.06, HBA 11, HBD 2, PSA 118.26, QED 0.44
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(CC)nc3OC)c3ncn(C)c3n2)C[C@H]1F
InChIKey: PSPIKBBNOVUACC-VXGBXAGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746-A750 deletion mutant in human PC9 cells assessed as inhibition of phosphorylation at Y1068 after 2 hrs by sandwich ELISA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.46, ALogP 1.16, HBA 10, HBD 2, PSA 115.02, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: FRNHAMQUDYRMCE-ACRUOGEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 528.72, ALogP 0.55, HBA 6, HBD 6, PSA 171.52, QED 0.1