lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc3ccccc3c2O)C(C)C)cc1
InChIKey: SDUPQCRIJRUKSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 349.43, ALogP 4.6, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC(=O)c1ccc(CN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: NIAFKLUKSJLVNF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase expressed in CHO cells assessed as suppression of amyloid beta 40 production using C100-Flag as substrate incubated for 4 hrs by ELISA relative to DMSO control
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.42, ALogP 4.29, HBA 4, HBD 0, PSA 63.68, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1OC1CCOCC1)c1cc(F)ccc1F
InChIKey: NMZBOFGYKWSRMA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 477.5, ALogP 5.06, HBA 4, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAGYWQLXJIWAKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as suppression of amyloid beta 42 production by cell-based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.91, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CCN(Cc2ccccc2)CC1
InChIKey: SXMJMJOAPQVHCP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 91.12 nM (pChEMBL 7.039999961853027)
Descriptors: MW 349.43, ALogP 2.1, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN1CCN(Cc2ccccc2)CC1
InChIKey: PYNDAXKJBVMGSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 123.04 nM (pChEMBL 6.909999847412109)
Descriptors: MW 363.46, ALogP 2.49, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(Cc2ccccc2)CC1
InChIKey: SHUMQHNFOQMVJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 18.44 nM (pChEMBL 7.730000019073486)
Descriptors: MW 377.49, ALogP 2.88, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: CRYWXGXUEAFUOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 35.38 nM (pChEMBL 7.449999809265137)
Descriptors: MW 391.52, ALogP 3.27, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: YDVHWEYBAPFFNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 100.21 nM (pChEMBL 7)
Descriptors: MW 405.54, ALogP 3.66, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: QSQQTKHAGMWUGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 53.84 nM (pChEMBL 7.269999980926514)
Descriptors: MW 419.57, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: CTOKBTYOQNHLSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 204.02 nM (pChEMBL 6.690000057220459)
Descriptors: MW 433.6, ALogP 4.44, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: ZSVRCSKJPOPYPJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 33.08 nM (pChEMBL 7.480000019073486)
Descriptors: MW 447.62, ALogP 4.83, HBA 4, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCCCN1CCN(Cc2ccccc2)CC1
InChIKey: LDSMHKUMCZOLHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 350.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 461.65, ALogP 5.22, HBA 4, HBD 0, PSA 43.86, QED 0.3
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: NLTYPDGCADTISE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 1101.23 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.88, ALogP 2.75, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UKVCZWQOIXJYDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 1432.82 nM (pChEMBL 5.840000152587891)
Descriptors: MW 397.91, ALogP 3.14, HBA 4, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: PFSIAGJHNKLABE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 1419.47 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.93, ALogP 3.53, HBA 4, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: CMWSAGVQJKCGDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 720.18 nM (pChEMBL 6.139999866485596)
Descriptors: MW 425.96, ALogP 3.92, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: VWSOYXAHYPSVHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 389.18 nM (pChEMBL 6.409999847412109)
Descriptors: MW 439.99, ALogP 4.31, HBA 4, HBD 0, PSA 43.86, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KTVPGQALBIRYGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 655.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 454.01, ALogP 4.7, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: HWUYFOYLBMNOMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 440.27 nM (pChEMBL 6.360000133514404)
Descriptors: MW 468.04, ALogP 5.09, HBA 4, HBD 0, PSA 43.86, QED 0.34
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: WQQOKRCSOQWISG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 644.42 nM (pChEMBL 6.190000057220459)
Descriptors: MW 482.07, ALogP 5.48, HBA 4, HBD 0, PSA 43.86, QED 0.3
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: SIWPMJQBCGYRCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 1264.44 nM (pChEMBL 5.900000095367432)
Descriptors: MW 496.1, ALogP 5.87, HBA 4, HBD 0, PSA 43.86, QED 0.26
Compound (SMILES): COc1ccc(CN2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: ROIRNJMLDFXPTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 465.96 nM (pChEMBL 6.329999923706055)
Descriptors: MW 379.46, ALogP 2.11, HBA 5, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): COc1ccc(CN2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: DWKGTESLFPLMJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 508.29 nM (pChEMBL 6.289999961853027)
Descriptors: MW 393.49, ALogP 2.5, HBA 5, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): COc1ccc(CN2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: GGIHMDVLLNSUOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 403.35 nM (pChEMBL 6.389999866485596)
Descriptors: MW 407.51, ALogP 2.89, HBA 5, HBD 0, PSA 53.09, QED 0.5
Compound (SMILES): COc1ccc(CN2CCN(CCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: ZHMZDDDBBOPTSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 547.58 nM (pChEMBL 6.260000228881836)
Descriptors: MW 421.54, ALogP 3.28, HBA 5, HBD 0, PSA 53.09, QED 0.46
Compound (SMILES): COc1ccc(CN2CCN(CCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: DLIUAJQQXGGYDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 686.52 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.57, ALogP 3.67, HBA 5, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCc2ccccc21)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VOTDVUBZDFZSLV-DZZBKFGJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 570.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCc2ccccc21)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VOTDVUBZDFZSLV-XWRXRWDISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 570.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCc2ccccc21)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VOTDVUBZDFZSLV-XNMYFXTLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 570.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCc2ccccc21)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: OLLXHMPFWVGDOS-XWRXRWDISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 570.58
Compound (SMILES): CC1(C)[C@@H]2CC3OB([C@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]4CCCc5ccccc54)O[C@@]3(C)[C@H]1C2
InChIKey: AIGZHFMBLBRKTG-HEQRPOGMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 604.6
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCc3ccccc32)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: PSEGYAQFJBNEHD-KMOWRELLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 618.63
Compound (SMILES): CC1(C)[C@@H]2CC3OB([C@H](Cc4ccc(F)cc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]4CCCc5ccccc54)O[C@@]3(C)[C@H]1C2
InChIKey: OZMZQGZIRHEVHP-IHJPQENNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 622.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C1CCCc2ccccc21)C(C)C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: RYZGYIKOMCSBAP-APFCJHPUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 522.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1CCCc2ccccc21)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: ZLHBMJARRHKBFK-BSUKVGDTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 536.57
Compound (SMILES): CCC(C)[C@H](NC(=O)C1CCCc2ccccc21)C(=O)N[C@@H](CC(C)C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: MBSBUEUFUCPVEH-AUENVQALSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 536.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CCCc2ccccc21)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: QZEZPWVBBFUEMR-KMOWRELLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 620.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCc2ccccc21)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: PVFGKIMWLSLMIV-BUBRZBMGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 609.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCc2ccccc2C1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: GYYYOHZOHGQJAU-LSKFSIAJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 570.58
Compound (SMILES): CC1(C)[C@@H]2CC3OB([C@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)C4CCc5ccccc5C4)O[C@@]3(C)[C@H]1C2
InChIKey: IAHVPEKZALDLIY-PLHGRVIESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 604.6
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCc3ccccc3C2)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: YWNOCHIIZVYMFS-ULJQGKSDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 618.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cccc2c1CCCC2)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: PADYIFNIUGOXQB-APCRHQIWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 536.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc2c1CCCC2)C(C)C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: UUXNTCUCPKUZDH-YLYNCGILSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 6.96 nM (pChEMBL 8.15999984741211)
Descriptors: MW 522.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c1CCCC2)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VRFPLHXFHMBGMD-NUPFJBTFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 570.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cccc2c1CCCC2)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: QBAGLGWWLNDWPB-RESCHQAWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 620.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1ccc2ccccc2c1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VNAZSZXKUOSAJQ-UABWQTQTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 616.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc2c1CCCC2)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: HOEKZZCRZYKNOL-NXIOHNEWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 620.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: XSXHWPFYTPGUNA-VZGVYENOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 8.46 nM (pChEMBL 8.069999694824219)
Descriptors: MW 454.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: CHTMBEYPNJVOLP-VZGVYENOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 454.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C)cc1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: IVJQBZDNBUPZOQ-DHOOOEQLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 502.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: ZWUVSPLJVCHCGK-KXXSVDKISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 528.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: OGSKLMYKNBMBRW-CYRDHSCOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 562.52
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: UWJYWRHUTFELAL-NYOZYDQVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.48
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: SVFZUXKMVYZIKB-RIXBUFSBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 120.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.5
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: PDAIXYDCUZJLMT-KQTUKGSWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 526.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: NNSQITORDKKUSC-AVXGFUSMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 585.55
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: QIBCBRCXCAQSGW-HYLFIYBISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 633.6
Compound (SMILES): Cc1cnc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cn1
InChIKey: CQOIHWMNOOWNQE-WMZOPIPTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 26.24 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cnccn1)B(O)O
InChIKey: YYSGKFYTJHUWRP-RDJZCZTQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 42.61 nM (pChEMBL 7.369999885559082)
Descriptors: MW 452.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: AAUNLPDCNGJNGD-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 519.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: PYTIMWQORGXTCO-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 25.02 nM (pChEMBL 7.599999904632568)
Descriptors: MW 587.15
Compound (SMILES): COc1cc(C[C@H](NC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@@H](CC(C)C)B(O)O)cc(OC)c1
InChIKey: AFBKWRDTLXKAPE-SFTDATJTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 511.21
Compound (SMILES): COc1ccc(CN2CCN(CCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: IGCXWMLFCPXZLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 448.36 nM (pChEMBL 6.349999904632568)
Descriptors: MW 449.6, ALogP 4.06, HBA 5, HBD 0, PSA 53.09, QED 0.38
Compound (SMILES): COc1ccc(CN2CCN(CCCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: DSTAVPGHZDIUHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 698.93 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.62, ALogP 4.45, HBA 5, HBD 0, PSA 53.09, QED 0.34
Compound (SMILES): COc1ccc(CN2CCN(CCCCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: WXKNMUOLIJIVLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 657.23 nM (pChEMBL 6.179999828338623)
Descriptors: MW 477.65, ALogP 4.84, HBA 5, HBD 0, PSA 53.09, QED 0.31
Compound (SMILES): COc1ccc(CN2CCN(CCCCCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: UMMYBTRWJANLOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 712.28 nM (pChEMBL 6.150000095367432)
Descriptors: MW 491.68, ALogP 5.23, HBA 5, HBD 0, PSA 53.09, QED 0.27
Compound (SMILES): O=C1c2ccccc2C(=O)N1C/C=C/CN1CCN(Cc2ccccc2)CC1
InChIKey: CGLXRQKXTDUFIW-VOTSOKGWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 13.58 nM (pChEMBL 7.869999885559082)
Descriptors: MW 375.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1C/C=C/CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: MOZBKXJLXUHBIN-ONEGZZNKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 383.86 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.92, ALogP 3.31, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): COc1ccc(CN2CCN(C/C=C/CN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: VMKZAQUMNOBUNX-SNAWJCMRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 488.67 nM (pChEMBL 6.309999942779541)
Descriptors: MW 405.5, ALogP 2.67, HBA 5, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): COc1cc2c(cc1OCCCN1CCN(c3ccccc3OC)CC1)C(C)C(C)C(=O)O2
InChIKey: LAYQYRVEKQDMGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylthiocholine iodide substrate by Ellman's method-based spectrophotometric analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 454.57, ALogP 3.95, HBA 7, HBD 0, PSA 60.47, QED 0.34
Compound (SMILES): O=C1OCc2cc(CCC3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: VGZWIKVDBMDIPI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 431.5, ALogP 2.75, HBA 7, HBD 0, PSA 90.21, QED 0.56
Compound (SMILES): O=C1OCc2nc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: FGHSCDNBUBHJFB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 433.47, ALogP 0.66, HBA 9, HBD 0, PSA 106.34, QED 0.52
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ncc21
InChIKey: ZLCLXJUPFGUHPA-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.47, ALogP 0.66, HBA 9, HBD 0, PSA 106.34, QED 0.52
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)CC3)ccc21
InChIKey: LFOZGFISIUFCQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 433.47, ALogP 0.66, HBA 9, HBD 0, PSA 106.34, QED 0.52
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc21
InChIKey: DSTPQJIKZPOBFY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.47, ALogP 0.66, HBA 9, HBD 0, PSA 106.34, QED 0.52
Compound (SMILES): Cc1c(CCC2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIKey: ITDVYOUBQOMQIA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 445.52, ALogP 3.06, HBA 7, HBD 0, PSA 90.21, QED 0.54
Compound (SMILES): O=C1OCc2cc(CCC3(O)CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: LUSGOTJDJQEKNQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 447.5, ALogP 1.86, HBA 8, HBD 1, PSA 110.44, QED 0.57
Compound (SMILES): O=C1OCc2cc(CCC3(F)CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: VYLNAVUTPJRLHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 449.49, ALogP 2.84, HBA 7, HBD 0, PSA 90.21, QED 0.54
Compound (SMILES): O=C1OCc2cc(CCC3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)CC3)ccc21
InChIKey: MFQAAAUYZQZOIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.48, ALogP 2.14, HBA 8, HBD 0, PSA 103.1, QED 0.55
Compound (SMILES): O=C1OCc2cc(CCC3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3)ccc21
InChIKey: GEROKZRQGOYQDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.48, ALogP 2.14, HBA 8, HBD 0, PSA 103.1, QED 0.55
Compound (SMILES): O=C1OCc2cc(CCC3C4CN(C(=O)Cc5ccc(-n6cnnn6)cc5)CC34)ccc21
InChIKey: YJUTZQFCPHUDLY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.48, ALogP 2.21, HBA 7, HBD 0, PSA 90.21, QED 0.56
Compound (SMILES): O=C1OCc2cc(/C=C/C3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: BBMPBQFKQLZBBW-OWOJBTEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 429.48, ALogP 2.83, HBA 7, HBD 0, PSA 90.21, QED 0.58
Compound (SMILES): Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cn3)CC2)ccc2c1COC2=O
InChIKey: XQACARRZCTWBNC-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 447.5, ALogP 0.97, HBA 9, HBD 0, PSA 106.34, QED 0.51
Compound (SMILES): Cc1c(CCN2CCN(C(=O)Cc3cnc(-n4cnnn4)cn3)CC2)ccc2c1COC2=O
InChIKey: KQKGZDNRWOXOMB-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.49, ALogP 0.36, HBA 10, HBD 0, PSA 119.23, QED 0.49
Compound (SMILES): Cc1cc(-n2cnnn2)cnc1CC(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIKey: RZUWLMYXOXGJLS-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.53, ALogP 1.27, HBA 9, HBD 0, PSA 106.34, QED 0.51
Compound (SMILES): Cc1cc(-n2cnnn2)ncc1CC(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIKey: ZDJAHPMWNYHRRX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 461.53, ALogP 1.27, HBA 9, HBD 0, PSA 106.34, QED 0.51
Compound (SMILES): Cc1nc(-n2cnnn2)ccc1CC(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIKey: IOEXNGQPLLKQCN-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.53, ALogP 1.27, HBA 9, HBD 0, PSA 106.34, QED 0.51
Compound (SMILES): Cc1cc(-n2cnnn2)ncc1C(C)C(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIKey: BUKUMBXSVUEGRL-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.55, ALogP 1.83, HBA 9, HBD 0, PSA 106.34, QED 0.5
Compound (SMILES): Cc1nc(-n2cnnn2)ccc1C(C)C(=O)N1CCN(CCc2ccc3c(c2C)COC3=O)CC1
InChIKey: JSCCREKWGDELTQ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 475.55, ALogP 1.83, HBA 9, HBD 0, PSA 106.34, QED 0.5
Compound (SMILES): Cc1c(CCN2CCN(C(=O)Cc3cncc(-n4cnnn4)c3)CC2)ccc2c1COC2=O
InChIKey: FZCPIQKWQVHTPN-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.5, ALogP 0.97, HBA 9, HBD 0, PSA 106.34, QED 0.51
Compound (SMILES): Cc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIKey: JNXIDSMXBWTVGA-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 461.53, ALogP 1.53, HBA 9, HBD 0, PSA 106.34, QED 0.51
Compound (SMILES): Cc1c(C(F)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIKey: IWPLBAYOPYISRO-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.49, ALogP 1.43, HBA 9, HBD 0, PSA 106.34, QED 0.5
Compound (SMILES): Cc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIKey: OTADWVZGHJXVRK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.5, ALogP 0.46, HBA 10, HBD 1, PSA 126.57, QED 0.52
Compound (SMILES): COC(CN1CCN(C(=O)Cc2ccc(-n3cnnn3)nc2)CC1)c1ccc2c(c1C)COC2=O
InChIKey: ISRDPDAMWUGJKM-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 477.53, ALogP 1.11, HBA 10, HBD 0, PSA 115.57, QED 0.46
Compound (SMILES): COc1c(C(O)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)CC2)ccc2c1COC2=O
InChIKey: JDZPASOANBJWRN-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by [86Rb+] flux functional assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 479.5, ALogP 0.16, HBA 11, HBD 1, PSA 135.8, QED 0.47
Compound (SMILES): Cc1ccc(N2CCCC(CO)C2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: BVLDTCPPYOKJCV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity against EP4 in human whole blood assessed as reversal of PGE2-mediated suppression of LPS-induced TNF-alpha production preincubated for 30 mins followed by LPS stimulation measured after 20 to 24 hrs by enzyme immunoassay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 397.48, ALogP 3.17, HBA 5, HBD 3, PSA 102.76, QED 0.72
Compound (SMILES): Cc1ccc(N2CCC(C)(O)CC2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: DMKYRXNSYOVNLS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity against human EP4 expressed in HEK293 cells assessed as inhibition of PGE2-stimulated production of cAMP incubated for 20 mins by HTRF assay
Measurement: IC50 = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 397.48, ALogP 3.31, HBA 5, HBD 3, PSA 102.76, QED 0.73