lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: GYOAZTPSRBBAKY-BDTNDASRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+ compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 416.35, ALogP 5.99, HBA 2, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): O=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-TYPHKJRUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human SJSA1 cells assessed as upregulation of p21 transcript level after 7 hrs by qRT-PCR analysis in presence of 10% serum
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): O=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-HLAWJBBLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: HTRF3 Assay: This assay was run using the same conditions as the HTRF1 assay except that 20 uL of GST-hMDM2 was incubated with 1.0 ul of diluted compound.
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIKey: YYVYIVSNIAMIER-ZRBLBEILSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 515.25, ALogP 6.09, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)O[C@H](c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1
InChIKey: YYVYIVSNIAMIER-XPWALMASSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: HTRF2 Assay: As the potencies of the HDM2 inhibitors increased, an improved HTRF assay (HTRF2 assay) was developed. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 515.25, ALogP 6.09, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3n[nH]c4ccc(OC(F)F)cc34)nc12
InChIKey: GLPNWSBFGKTKTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 400.39, ALogP 3.63, HBA 5, HBD 3, PSA 108.58, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3n[nH]c4c(CO)cccc34)nc12
InChIKey: KQBJFWRJYGUZTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 364.41, ALogP 2.52, HBA 5, HBD 4, PSA 119.58, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3n[nH]c4c(C(C)(C)O)cccc34)nc12
InChIKey: NLQOKMKYJKNJGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 392.46, ALogP 3.26, HBA 5, HBD 4, PSA 119.58, QED 0.43
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCNCC4)c3n2)c2ccc(F)cc21
InChIKey: VSAIMZAFUWHQMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 407.45, ALogP 2.52, HBA 6, HBD 3, PSA 100.52, QED 0.48
Compound (SMILES): Cc1ccc2c(-c3cnc4[nH]cc(C(=O)NC5(C)CCNC5)c4n3)nn(C)c2c1
InChIKey: MNULNRKCIHEFMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 389.46, ALogP 2.3, HBA 6, HBD 3, PSA 100.52, QED 0.5
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC4COCC(N)C4)c3n2)c2ccc(F)cc21
InChIKey: SFPNGRVNEZGBGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 1477 nM (pChEMBL 5.829999923706055)
Descriptors: MW 409.43, ALogP 1.5, HBA 7, HBD 3, PSA 123.74, QED 0.47
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@H]4COC[C@H](N)C4)c3n2)c2ccc(F)cc21
InChIKey: SFPNGRVNEZGBGX-VXGBXAGGSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 409.43, ALogP 1.5, HBA 7, HBD 3, PSA 123.74, QED 0.47
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@H]4COC[C@@H](N)C4)c3n2)c2ccc(F)cc21
InChIKey: SFPNGRVNEZGBGX-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 409.43, ALogP 1.5, HBA 7, HBD 3, PSA 123.74, QED 0.47
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: XPKGMCYKZWSYOP-WYVRSQLJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1281.65
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: OHFIWSOBMCFQPM-LTKHSRKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1170.51
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: WVHDDALVIAUYQA-HSMNENQZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1127.35
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: AKCHSFSPKORGKI-HCCLCSBVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 933.12, ALogP -0.59, HBA 10, HBD 1, PSA 225.88, QED 0.31
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: SOJGGYHOKDQKJS-KNWPELBISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 641.77, ALogP -0.56, HBA 7, HBD 1, PSA 164.95, QED 0.41
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: WVHDDALVIAUYQA-HDKAIKTRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1127.35
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: AKCHSFSPKORGKI-IWLMWFOOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 933.12, ALogP -0.59, HBA 10, HBD 1, PSA 225.88, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: QINDFPJMDWKMJO-UXKBMQANSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of notch intracellular cytoplasmic domain secretion by ELISA
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1392.8
Compound (SMILES): N=C(N)c1ccc(OC[C@@H]2COc3cc(N(Cc4ccccc4)C(=O)C(=O)O)ccc3O2)cc1
InChIKey: CACQVXQRLSNTQI-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of biotinylated fibrinogen binding to human GP 2b/3a after 2 hrs by solid-phase competitive displacement assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.47, ALogP 2.81, HBA 6, HBD 3, PSA 135.17, QED 0.28
Compound (SMILES): N=C(N)c1ccc(OC[C@H]2COc3cc(N(Cc4ccccc4)C(=O)C(=O)O)ccc3O2)cc1
InChIKey: CACQVXQRLSNTQI-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of biotinylated fibrinogen binding to human GP 2b/3a after 2 hrs by solid-phase competitive displacement assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 461.47, ALogP 2.81, HBA 6, HBD 3, PSA 135.17, QED 0.28
Compound (SMILES): N=C(N)c1ccc(OC[C@@H]2COc3ccc(N(Cc4ccccc4)C(=O)C(=O)O)cc3O2)cc1
InChIKey: WINLUFCVTCWULP-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of biotinylated fibrinogen binding to human GP 2b/3a after 2 hrs by solid-phase competitive displacement assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 461.47, ALogP 2.81, HBA 6, HBD 3, PSA 135.17, QED 0.28
Compound (SMILES): N=C(N)c1ccc(OC[C@H]2COc3ccc(N(Cc4ccccc4)C(=O)C(=O)O)cc3O2)cc1
InChIKey: WINLUFCVTCWULP-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of biotinylated fibrinogen binding to human GP 2b/3a after 2 hrs by solid-phase competitive displacement assay
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 461.47, ALogP 2.81, HBA 6, HBD 3, PSA 135.17, QED 0.28
Compound (SMILES): O=C(c1nnc[nH]1)N1[C@@H]2CC[C@H]1C[C@H](c1nc3c(-c4ccc(-c5ncc[nH]5)nc4)cnn3c3[nH]ccc13)C2
InChIKey: LOQIPIKMODPFHY-OSYLJGHBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction in phosphorylated 4E-BP1Thr37/46 level after 90 mins by immunofluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 505.55, ALogP 3.33, HBA 8, HBD 3, PSA 149.43, QED 0.33
Compound (SMILES): O=C(c1nnc[nH]1)N1[C@@H]2CC[C@H]1C[C@H](c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ncc13)C2
InChIKey: XDWRYVRDKJOART-OWZKRDHZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction in phosphorylated 4E-BP1Thr37/46 level after 90 mins by immunofluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.57, ALogP 4, HBA 8, HBD 2, PSA 133.64, QED 0.36
Compound (SMILES): Cc1n[nH]c2c1c([C@@H]1C[C@H]3CC[C@@H](C1)N3C(=O)c1nnc[nH]1)nc1c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIKey: BUOZDMLNVZSXNY-MZADTFQBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction in phosphorylated 4E-BP1Thr37/46 level after 90 mins by immunofluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.6, ALogP 4.31, HBA 8, HBD 2, PSA 133.64, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1
InChIKey: LOHIETXPIOCMNG-UBRBOTQMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated betaAPP K670N/M671L mutant cleavage in HEK293 cells assessed as inhibition of amyloid beta40/42 production after 8 hrs by chemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.49
Compound (SMILES): CCNc1ccc2c(Cl)c(OC)oc(=O)c2c1
InChIKey: GDLMWUDQJCFHHG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated betaAPP K670N/M671L mutant cleavage in HEK293 cells assessed as inhibition of amyloid beta40/42 production after 8 hrs by chemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.69, ALogP 2.89, HBA 4, HBD 1, PSA 51.47, QED 0.91
Compound (SMILES): COc1oc(=O)c2cc(NCC(C)C)ccc2c1Cl
InChIKey: YHGRJIXWFPSSEO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated betaAPP K670N/M671L mutant cleavage in HEK293 cells assessed as inhibition of amyloid beta40/42 production after 8 hrs by chemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.74, ALogP 3.52, HBA 4, HBD 1, PSA 51.47, QED 0.93
Compound (SMILES): COc1oc(=O)c2cc(NCc3ccc([N+](=O)[O-])cc3)ccc2c1Cl
InChIKey: ULNCTAURFSREKN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated betaAPP K670N/M671L mutant cleavage in HEK293 cells assessed as inhibition of amyloid beta40/42 production after 8 hrs by chemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.75, ALogP 3.98, HBA 6, HBD 1, PSA 94.61, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DESXQMDTSLQSEU-PUEOQNOSSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat alpha9/alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced currents after 300 secs by two-electrode voltage clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1791.99
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WJOOZUVYTVATRM-VWDRRFRJSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat alpha9/alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced currents after 300 secs by two-electrode voltage clamp assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1831.03
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: YUGOSTWGFBCZEA-PIJHVLQJSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Inhibition of rat alpha9/alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced currents after 300 secs by two-electrode voltage clamp assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1807.99
Compound (SMILES): Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@@H]2C[C@H]3CC[C@@H]2C3)n1
InChIKey: ADHZHPOKTRHZGT-DXCKQFNASA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 347.38, ALogP 5.07, HBA 3, HBD 1, PSA 37.81, QED 0.84
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: HODOWBFKRLQCBH-GPZRYRNASA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-IDKBZEPQSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)Cl
InChIKey: LJKOFXGMGDOURN-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.84, ALogP 4.28, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: ZEGHXNCKKXBSHJ-BKWQBPKISA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.6, ALogP 5.94, HBA 6, HBD 1, PSA 85.97, QED 0.16
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: RGIBFXLLLNMYOY-YZLPGLLOSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: XPKGMCYKZWSYOP-WYVRSQLJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1281.65
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: OHFIWSOBMCFQPM-LTKHSRKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1170.51
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: WVHDDALVIAUYQA-HSMNENQZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1127.35
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: AKCHSFSPKORGKI-HCCLCSBVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 933.12, ALogP -0.59, HBA 10, HBD 1, PSA 225.88, QED 0.31
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: SOJGGYHOKDQKJS-KNWPELBISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 641.77, ALogP -0.56, HBA 7, HBD 1, PSA 164.95, QED 0.41
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: WVHDDALVIAUYQA-HDKAIKTRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1127.35
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: AKCHSFSPKORGKI-IWLMWFOOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta40 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 933.12, ALogP -0.59, HBA 10, HBD 1, PSA 225.88, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: QINDFPJMDWKMJO-UXKBMQANSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of Abeta42 secretion by ELISA
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1392.8
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: HODOWBFKRLQCBH-GPZRYRNASA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-IDKBZEPQSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)Cl
InChIKey: LJKOFXGMGDOURN-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 350.84, ALogP 4.28, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: ZEGHXNCKKXBSHJ-BKWQBPKISA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.6, ALogP 5.94, HBA 6, HBD 1, PSA 85.97, QED 0.16
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: RGIBFXLLLNMYOY-YZLPGLLOSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y375
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: QINDFPJMDWKMJO-UXKBMQANSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HEK293 cells expressing APPNL/NotchDeltaE/EGFP/UAS-firefly luciferase assessed as inhibition of IAbeta40 secretion by ELISA
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1392.8
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
InChIKey: SSQPWTVBQMWLSZ-AAQCHOMXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.51, ALogP 6.47, HBA 2, HBD 0, PSA 26.3, QED 0.21
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: SYIKUFDOYJFGBQ-YLAFAASESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Affinity Phenotypic Cellular interaction: (Whole blood STAT phosphorylation assay (cytokine GM-CSF, JAK2, pSTAT5 in mouse monocytes)) EUB0000286bCit JAK3
Measurement: IC50 = 4379 nM (pChEMBL 5.360000133514404)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIKey: ODUOJXZPIYUATO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 8597.6 nM (pChEMBL 5.070000171661377)
Descriptors: MW 385.49, ALogP 2.98, HBA 5, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]
InChIKey: VWZPIJGXYWHBOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 483.67, ALogP 6.32, HBA 4, HBD 1, PSA 64.63, QED 0.17
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChIKey: WZDGZWOAQTVYBX-XOINTXKNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FHHHOYXPRDYHEZ-COXVUDFISA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.5, ALogP 1.71, HBA 5, HBD 2, PSA 103.78, QED 0.68
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIKey: GKDRMWXFWHEQQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.47, ALogP 3.09, HBA 12, HBD 4, PSA 186.72, QED 0.26
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIKey: TXEIIPDJKFWEEC-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR in human plasma assessed as target occupancy incubated for 6 hrs in presence of E)-S-phenyl 3-(4-hydroxy-3,5-dimethyistyryl)benzothioate by fluorescence based competitive binding assay
Measurement: EC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 308.12, ALogP 4.5, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: BUROJSBIWGDYCN-GAUTUEMISA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 990.22, ALogP 7.74, HBA 14, HBD 2, PSA 201.5, QED 0.1
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
InChIKey: PIMQWRZWLQKKBJ-SFHVURJKSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIKey: UWXSAYUXVSFDBQ-CYBMUJFWSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.95, ALogP 5.25, HBA 9, HBD 2, PSA 93.55, QED 0.4
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: FOFDIMHVKGYHRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.52, ALogP 3.3, HBA 7, HBD 1, PSA 75.89, QED 0.48
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1
InChIKey: NCLGDOBQAWBXRA-PGRDOPGGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 546.94, ALogP 4.51, HBA 8, HBD 3, PSA 142.17, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
InChIKey: UFSKUSARDNFIRC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.41, ALogP 4.75, HBA 5, HBD 2, PSA 97.75, QED 0.58
Compound (SMILES): CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIKey: LIRYPHYGHXZJBZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 615.4, ALogP 3.94, HBA 8, HBD 2, PSA 107.13, QED 0.33
Compound (SMILES): O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12
InChIKey: UCEQXRCJXIVODC-PMACEKPBSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.42, ALogP 3.59, HBA 3, HBD 2, PSA 66.89, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: OFZJKCQENFPZBH-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.67, ALogP 6.58, HBA 9, HBD 2, PSA 101.9, QED 0.3
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: AHEVKYYGXVEWNO-UEPZRUIBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.64, ALogP -0.45, HBA 12, HBD 9, PSA 242.98, QED 0.09
Compound (SMILES): CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)NC1CCN(CC2CC=CCC2)CC1
InChIKey: ZDLBNXXKDMLZMF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.5, ALogP 3.13, HBA 6, HBD 2, PSA 110.73, QED 0.31
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIKey: IWCWQNVIUXZOMJ-MISYRCLQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.51, ALogP 4.15, HBA 3, HBD 2, PSA 91.67, QED 0.77
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
InChIKey: SSQPWTVBQMWLSZ-AAQCHOMXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 330.51, ALogP 6.47, HBA 2, HBD 0, PSA 26.3, QED 0.21
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: SYIKUFDOYJFGBQ-YLAFAASESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Affinity Phenotypic Cellular interaction: (Whole blood STAT phosphorylation assay (cytokine IL-21, JAK1/3, pSTAT3 in rat CD8+T cells)) EUB0000286bCit JAK3
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIKey: ODUOJXZPIYUATO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.49, ALogP 2.98, HBA 5, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]
InChIKey: VWZPIJGXYWHBOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.67, ALogP 6.32, HBA 4, HBD 1, PSA 64.63, QED 0.17
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
InChIKey: WZDGZWOAQTVYBX-XOINTXKNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.54