lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: NXOOKOSMJLMBBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 664.2, ALogP 7.86, HBA 7, HBD 4, PSA 128.62, QED 0.09
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: QZFYDBYKVILCQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 678.23, ALogP 8.25, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: PCRYQUXVYSHFOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 692.26, ALogP 8.64, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2.Cl
InChIKey: PCRYQUXVYSHFOZ-KGQXAQPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 692.26, ALogP 8.64, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@H](C1)C2.Cl
InChIKey: PCRYQUXVYSHFOZ-CLSOAGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 692.26, ALogP 8.64, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cnccc12
InChIKey: VLGXXWPDZBNZCC-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.33, ALogP 0.87, HBA 5, HBD 1, PSA 98.98, QED 0.91
Compound (SMILES): Cc1ccc2c(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccnc2c1
InChIKey: ZXCBAKXWAIOPLD-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 322.37, ALogP 1.79, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): Cc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c12
InChIKey: SPPRVRBKPIWARX-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 322.37, ALogP 1.79, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(-c3ccccc3)ccc12
InChIKey: YUCQGCQXOAXMDQ-SFHVURJKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Nc3ccccc3)ccc12
InChIKey: JYZCEZUNDURZDS-SFHVURJKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 399.45, ALogP 3.22, HBA 5, HBD 2, PSA 98.12, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(-c3ccccc3)c12
InChIKey: KECCJDBJEXGJCW-KRWDZBQOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): COc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c12
InChIKey: UYMLFTZHDJPISZ-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.37, ALogP 1.49, HBA 5, HBD 1, PSA 95.32, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: ORRRPUSEMSKTEW-RYUDHWBXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 326.33, ALogP 1.43, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@@H](F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: ORRRPUSEMSKTEW-NEPJUHHUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.33, ALogP 1.43, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIKey: WVYNDXWJAOOXTA-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 374.35, ALogP 1.73, HBA 5, HBD 1, PSA 95.32, QED 0.88
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2cccc(Br)c12
InChIKey: OVPLVZCYQCLIBW-JTQLQIEISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.22, ALogP 2.49, HBA 4, HBD 1, PSA 86.09, QED 0.82
Compound (SMILES): N#Cc1cccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c12
InChIKey: HWHCDLSGDGKOSD-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 369.33, ALogP 1.6, HBA 5, HBD 1, PSA 109.88, QED 0.88
Compound (SMILES): O=C(NCC(=O)N1CCCC1)c1ccnc2ccccc12
InChIKey: HNILXENRYUEFQQ-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 283.33, ALogP 1.59, HBA 3, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccnc2ccccc12
InChIKey: KDSKSYZDLVUANF-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 327.15
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1C(=O)CCl)c1ccnc2ccccc12
InChIKey: DUYGEGPWDDIKKU-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 359.81, ALogP 1.76, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): O=C(NCCN1CCC(c2nc3ccccc3o2)CC1)C1COc2ccccc2O1
InChIKey: BZVFQPWQPGERNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 407.47, ALogP 2.96, HBA 6, HBD 1, PSA 76.83, QED 0.7
Compound (SMILES): O=C(NCCN1CCC(c2nc3ccccc3s2)CC1)C1COc2ccccc2O1
InChIKey: ZVWHOVAVDGJFRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 423.54, ALogP 3.43, HBA 6, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): O=C(NCCCN1CCC(c2nc3ccccc3o2)CC1)C1COc2ccccc2O1
InChIKey: AWYQFAVERRRIKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 421.5, ALogP 3.35, HBA 6, HBD 1, PSA 76.83, QED 0.62
Compound (SMILES): O=C(NCCCN1CCC(c2nc3ccccc3s2)CC1)C1COc2ccccc2O1
InChIKey: KHBCMRWRDFLBAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.57, ALogP 3.82, HBA 6, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): c1ccc2c(c1)OCC(COCCCN1CCC(c3nc4ccccc4o3)CC1)O2
InChIKey: MLCBXCPVXXUVAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.5, ALogP 4.25, HBA 6, HBD 0, PSA 56.96, QED 0.54
Compound (SMILES): c1ccc2c(c1)OCC(COCCCN1CCC(c3nc4ccccc4s3)CC1)O2
InChIKey: HTXULDRXXKOBAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 424.57, ALogP 4.72, HBA 6, HBD 0, PSA 43.82, QED 0.51
Compound (SMILES): CC1Oc2ccccc2OC1COCCCN1CCC(c2nc3ccccc3o2)CC1
InChIKey: PNGIUPKSHPIGPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.53, ALogP 4.64, HBA 6, HBD 0, PSA 56.96, QED 0.52
Compound (SMILES): CC1Oc2ccccc2OC1COCCCN1CCC(c2nc3ccccc3s2)CC1
InChIKey: DUPKBYCXKWVSKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 438.59, ALogP 5.11, HBA 6, HBD 0, PSA 43.82, QED 0.48
Compound (SMILES): c1ccc(C2Oc3ccccc3OC2COCCCN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: AGKFWTDVDBIRHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 484.6, ALogP 6, HBA 6, HBD 0, PSA 56.96, QED 0.29
Compound (SMILES): c1ccc(C2Oc3ccccc3OC2COCCCN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: BAFXUENWHNQFKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 500.66, ALogP 6.46, HBA 6, HBD 0, PSA 43.82, QED 0.26
Compound (SMILES): c1ccc(C2Oc3ccccc3OC2COCCCCN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: HZTVKBSBVZCKLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.62, ALogP 6.39, HBA 6, HBD 0, PSA 56.96, QED 0.25
Compound (SMILES): c1ccc(C2Oc3ccccc3OC2COCCCCN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: NUZXKZLGVSJZQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 514.69, ALogP 6.85, HBA 6, HBD 0, PSA 43.82, QED 0.23
Compound (SMILES): c1ccc(C2Oc3ccccc3OC2COCCCCCN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: JUYOUNCVTDPWBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 512.65, ALogP 6.78, HBA 6, HBD 0, PSA 56.96, QED 0.22
Compound (SMILES): c1ccc(C2Oc3ccccc3OC2COCCCCCN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: CJPDGBBUNPXIKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cerebral cortex 5-HT1A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 528.72, ALogP 7.24, HBA 6, HBD 0, PSA 43.82, QED 0.2
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1F
InChIKey: GXWWSUNUKGBCAB-NHCUHLMSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 530.47, ALogP 6.72, HBA 4, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(ccn4C(=O)Nc4ccccc4)c3)cc2)CC1
InChIKey: WYMQACLXNAFBRM-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 452.55, ALogP 7.14, HBA 3, HBD 2, PSA 71.33, QED 0.34
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4oc(Nc5ccccc5)nc4c3)cc2)CC1
InChIKey: RVCYLWGURWITQV-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 2393 nM (pChEMBL 5.619999885559082)
Descriptors: MW 426.52, ALogP 6.99, HBA 4, HBD 2, PSA 75.36, QED 0.35
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4nc(Nc5ccccc5)ncc4c3)cc2)CC1
InChIKey: UHVQHDVWLKMSAB-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 5548 nM (pChEMBL 5.260000228881836)
Descriptors: MW 437.54, ALogP 6.79, HBA 4, HBD 2, PSA 75.11, QED 0.35
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4nc(C(=O)Nc5ccccc5)[nH]c4c3)cc2)CC1
InChIKey: OBXYHIZRAYUZMP-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 453.54, ALogP 6.23, HBA 3, HBD 3, PSA 95.08, QED 0.32
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(cnn4C(=O)Nc4ccccc4)c3)cc2)CC1
InChIKey: CNKHFBSJYAAGDV-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 2735 nM (pChEMBL 5.559999942779541)
Descriptors: MW 453.54, ALogP 6.53, HBA 4, HBD 2, PSA 84.22, QED 0.36
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4cc(C(=O)Nc5ccccc5)[nH]c4c3)cc2)CC1
InChIKey: JGUFJUJYUDECOL-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.55, ALogP 6.84, HBA 2, HBD 3, PSA 82.19, QED 0.3
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(C(=O)Nc5ccccc5)c[nH]c4c3)cc2)CC1
InChIKey: WBHAAIIFZBDBPY-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.55, ALogP 6.84, HBA 2, HBD 3, PSA 82.19, QED 0.3
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)CCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: UNSWBWFVCKJHJO-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.6, ALogP 7.09, HBA 2, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)C(=O)CCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: SBFIOFJRABRPLA-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 6.73, HBA 3, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)NCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: BFLQPZLTBUNNEJ-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 7257 nM (pChEMBL 5.139999866485596)
Descriptors: MW 469.59, ALogP 6.57, HBA 3, HBD 3, PSA 81.67, QED 0.39
Compound (SMILES): CN1CCN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2C1
InChIKey: MDAZOLCVAFPBCM-YHBQERECSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.64, ALogP 6.59, HBA 3, HBD 2, PSA 72.88, QED 0.42
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)CCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: IJHQOXZIFUTDNG-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 454.57, ALogP 6.7, HBA 2, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: BNMAWKODXGBMCG-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 6.53, HBA 3, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)cc2)CC1
InChIKey: XVUFVZWOVPVTGF-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.58, ALogP 7.51, HBA 2, HBD 2, PSA 66.4, QED 0.31
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(C(=O)Nc5ccccc5)ccnc4c3)cc2)CC1
InChIKey: RDDGLYXQKYYPAJ-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.57, ALogP 6.9, HBA 3, HBD 2, PSA 79.29, QED 0.33
Compound (SMILES): CC(C)c1cccc(NC(=O)c2ccnc3cc(-c4ccc([C@H]5CC[C@H](CC(=O)O)CC5)cc4)ccc23)c1
InChIKey: IKMARAMDTRCOCT-YHBQERECSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 506.65, ALogP 8.03, HBA 3, HBD 2, PSA 79.29, QED 0.27
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2n1
InChIKey: DWNZVBRWWMFCAO-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 478.59, ALogP 7.21, HBA 3, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): Cc1cc(C(=O)NCCCCCc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2n1
InChIKey: KZOSPSBBFMAAAE-QVYRIUEQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.73, ALogP 8.1, HBA 3, HBD 2, PSA 79.29, QED 0.19
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2n1
InChIKey: GRMDIAZNKAUWLE-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 455.51, ALogP 5.35, HBA 5, HBD 2, PSA 101.41, QED 0.39
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)[n+]([O-])c3)cc2n1
InChIKey: CENLJZLJQAZGOA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 471.51, ALogP 4.59, HBA 5, HBD 2, PSA 115.46, QED 0.3
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc12
InChIKey: NBWGAPGHCMWINS-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity using 3'-end biotin labelled oligonucleotide/5'-end digoxigenin labelled oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.77, ALogP 5.07, HBA 4, HBD 2, PSA 79.53, QED 0.34
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc(F)cc12
InChIKey: RXAQNYJIRCSOOG-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity using 3'-end biotin labelled oligonucleotide/5'-end digoxigenin labelled oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 407.32, ALogP 4.56, HBA 4, HBD 2, PSA 79.53, QED 0.28
Compound (SMILES): Cc1cc(C)c(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3cc(F)ccc32)c(C)c1
InChIKey: NQYPYFPHRHHYIN-NKVSQWTQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity using 3'-end biotin labelled oligonucleotide/5'-end digoxigenin labelled oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.4, ALogP 4.46, HBA 4, HBD 2, PSA 79.53, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(C)cc(C)c1
InChIKey: FTYRJIPIGDUFAC-FBHDLOMBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity using 3'-end biotin labelled oligonucleotide/5'-end digoxigenin labelled oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.41, ALogP 4.02, HBA 5, HBD 2, PSA 88.76, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1c(C)cc(C)cc1C
InChIKey: PXDNUQMVHRSQBW-YVNNLAQVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity using 3'-end biotin labelled oligonucleotide/5'-end digoxigenin labelled oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.44, ALogP 4.33, HBA 5, HBD 2, PSA 88.76, QED 0.37
Compound (SMILES): Cn1c(=O)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(O)c2ccccc21
InChIKey: AQCCNFXUETZHFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.47, ALogP 2.64, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): Cn1c(=O)c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(O)c2ccccc21
InChIKey: RSCJWRHULWSVAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 405.5, ALogP 2.89, HBA 5, HBD 2, PSA 74.57, QED 0.68
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O
InChIKey: YDLFOIGNTJLJKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 467.57, ALogP 4.15, HBA 5, HBD 2, PSA 74.57, QED 0.45
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O
InChIKey: ZMCIDQXTPIMGHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 481.6, ALogP 4.4, HBA 5, HBD 2, PSA 74.57, QED 0.41
Compound (SMILES): Cc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)[nH]c2ccccc12
InChIKey: XSTVCUZDNVVPSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 375.47, ALogP 3.23, HBA 3, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(=O)[nH]c2ccccc12
InChIKey: SUWHBHPTLOJQSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 389.5, ALogP 3.48, HBA 3, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1c(-c2ccccc2)c2ccccc2[nH]c1=O
InChIKey: YNALSIRAHUPMGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 4.59, HBA 3, HBD 2, PSA 65.2, QED 0.48
Compound (SMILES): Cn1c(=O)c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(N)c2ccccc21
InChIKey: OGWLQWKNOZWLAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 404.51, ALogP 2.76, HBA 5, HBD 2, PSA 80.36, QED 0.69
Compound (SMILES): COc1cc2[nH]c(=O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(O)c2cc1OC
InChIKey: MPCFYBGGGLVQEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.52, ALogP 2.89, HBA 6, HBD 3, PSA 103.89, QED 0.51
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2cc(O)c(O)cc2[nH]c1=O
InChIKey: LANSNGGYDDMUGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 423.47, ALogP 2.29, HBA 6, HBD 5, PSA 125.89, QED 0.4
Compound (SMILES): COc1cc2c(O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(=O)n(C)c2cc1OC.Cl
InChIKey: UMSZBFQYTWROFY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 465.55, ALogP 2.9, HBA 7, HBD 2, PSA 93.03, QED 0.56
Compound (SMILES): Cn1c(=O)c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(O)c2cc(O)c(O)cc21
InChIKey: FLPROBFPVXCIRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.5, ALogP 2.3, HBA 7, HBD 4, PSA 115.03, QED 0.46
Compound (SMILES): COc1cc2c(O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(=O)n(Cc3ccccc3)c2cc1OC
InChIKey: WORHDPUHGADSMT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 541.65, ALogP 4.41, HBA 7, HBD 2, PSA 93.03, QED 0.33
Compound (SMILES): Cl.O=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2cc(O)c(O)cc2n(Cc2ccccc2)c1=O
InChIKey: ARBJOLLKLZASHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.59, ALogP 3.81, HBA 7, HBD 4, PSA 115.03, QED 0.28
Compound (SMILES): COc1cc(Cn2c(=O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(O)c3ccccc32)cc(OC)c1O
InChIKey: VRHSEGDRDZYKQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 557.65, ALogP 4.12, HBA 8, HBD 3, PSA 113.26, QED 0.28
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2n(Cc2cc(O)c(O)c(O)c2)c1=O
InChIKey: XVKJCTWYDZVTND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 529.59, ALogP 3.51, HBA 8, HBD 5, PSA 135.26, QED 0.23
Compound (SMILES): O[C@@H]1C[C@H]2CC[C@](O)(N2)[C@H]1O
InChIKey: XOCBOVUINUHZJA-MVIOUDGNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins before substrate addition measured after 30 mins by fluorescence spectrophotometer analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 159.19, ALogP -1.45, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): O[C@@H]1[C@H](O)[C@H]2CC[C@](O)(N2)[C@H]1O
InChIKey: FXFBVZOJVHCEDO-BNWJMWRWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins before substrate addition measured after 30 mins by double-reciprocal plot analysis
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 175.18, ALogP -2.48, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): COc1ccc(C(C#N)N2CCCC2)cc1OC
InChIKey: SMKPUGGMPZTJDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman colorimetric method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 246.31, ALogP 2.36, HBA 4, HBD 0, PSA 45.49, QED 0.82
Compound (SMILES): COc1ccc(C(C#N)N2CCOCC2)cc1OC
InChIKey: OWTSANYWIHFQRL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman colorimetric method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 262.31, ALogP 1.6, HBA 5, HBD 0, PSA 54.72, QED 0.82
Compound (SMILES): N#CC(c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: PBEUPNPDTAMXSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman colorimetric method
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 244.29, ALogP 2.47, HBA 4, HBD 0, PSA 45.49, QED 0.8
Compound (SMILES): N#CC(c1ccc2c(c1)OCO2)N1CCCC1
InChIKey: AXNHBGUUQZQXLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman colorimetric method
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 230.27, ALogP 2.08, HBA 4, HBD 0, PSA 45.49, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c(oc3cc(NS(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5)ccc23)C1
InChIKey: IGHMIAGOLBUWJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 11840 nM (pChEMBL 4.929999828338623)
Descriptors: MW 460.51, ALogP 5.11, HBA 5, HBD 2, PSA 105.48, QED 0.44
Compound (SMILES): CCOc1ccc2nc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4CC)sc2c1
InChIKey: UVWMXCVDTUHBFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 453.55, ALogP 4.63, HBA 6, HBD 1, PSA 88.6, QED 0.46
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cc5cc(F)ccc5[nH]4)ccc1c23
InChIKey: SCLDISKZJONBTM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 423.47, ALogP 3.92, HBA 3, HBD 2, PSA 82.27, QED 0.51
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc5ccncc45)ccc1c23
InChIKey: IZENNZNYQVFPJG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 403.46, ALogP 4.17, HBA 4, HBD 1, PSA 79.37, QED 0.55
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5ccccc5c4)ccc1c23
InChIKey: OXLDKRCWEVNDAK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 14090 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.48, ALogP 4.77, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CCCCCOC(=O)c1c(C)oc2cc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)ccc12
InChIKey: NKGZGXDHXCIXSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 23770 nM (pChEMBL 4.619999885559082)
Descriptors: MW 492.55, ALogP 5.61, HBA 6, HBD 2, PSA 114.71, QED 0.24
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5c(c4)CCN5C(C)=O)ccc1c23
InChIKey: ZEYXKTVEVPBQEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at human His6-tagged RORgamma ligand binding domain (262 to 507 aa) assessed as inhibition of SRC1-4 co-activator peptide recruitment by luminescence-based AlphaScreen assay
Measurement: IC50 = 52260 nM (pChEMBL 4.28000020980835)
Descriptors: MW 435.51, ALogP 3.53, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(N5CCOCC5)cc4)ccc1c23
InChIKey: YCOXQYUSYKAHEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 437.52, ALogP 3.46, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c([C@H]2CC(=O)[C@H]3C[C@@H]2C3(C)C)c(OC(=O)/C=C/C(=O)O)c1
InChIKey: GSTZHANFXAKPSE-MXTREEOPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.61, ALogP 5.91, HBA 5, HBD 2, PSA 100.9, QED 0.19
Compound (SMILES): COc1ccc2c(c1)N(C)C(C)(C)[C@@H]1CC[C@@H](C)C[C@@H]21
InChIKey: UQTXHIUYSPTQMY-UHOFOFEASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]Win55212-2 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 273.42, ALogP 4.44, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@]2(O)CCC[C@@H](C)C2)c(OC)c1
InChIKey: QRVATYZBDQGJCP-KOSHJBKYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 376.58, ALogP 6.35, HBA 3, HBD 1, PSA 38.69, QED 0.51
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: CSQQTKZIMMIEDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 706.28, ALogP 9.03, HBA 7, HBD 4, PSA 128.62, QED 0.07
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: LCRUQWLFDXPNPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 720.31, ALogP 9.42, HBA 7, HBD 4, PSA 128.62, QED 0.07
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCc4ccc(CNC(=O)c5cc(O)c6c(c5)C(=O)c5cccc(O)c5C6=O)cc4)c3C(C1)C2.Cl
InChIKey: RIVZUMYSVIHQNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 670.17, ALogP 7.61, HBA 7, HBD 4, PSA 128.62, QED 0.13
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4ccncc4)n3n2)cc1OC
InChIKey: RGCBNZMZILWLBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 332.36, ALogP 3.48, HBA 6, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncc(-c4ccncc4)n3n2)c1
InChIKey: AHJLSFJGPNXLKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 365.42, ALogP 2.83, HBA 6, HBD 1, PSA 89.25, QED 0.6