lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1
InChIKey: YTEFTAHWJNEOFP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.36, ALogP 1.65, HBA 6, HBD 2, PSA 97.64, QED 0.38
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1F
InChIKey: UPOMRTKHZCWMBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 451.5, ALogP 3.91, HBA 7, HBD 3, PSA 87.75, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIKey: SVIILPGBQTUQPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 467.96, ALogP 4.43, HBA 7, HBD 3, PSA 87.75, QED 0.47
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Br
InChIKey: WQYDASORCSDVNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 512.41, ALogP 4.54, HBA 7, HBD 3, PSA 87.75, QED 0.43
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C#N
InChIKey: JMHVADDHAXZSPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 458.52, ALogP 3.65, HBA 8, HBD 3, PSA 111.54, QED 0.49
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F
InChIKey: VELUXFAMSJIQFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 471.48, ALogP 4.78, HBA 6, HBD 3, PSA 78.52, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cc2)ncc1C(F)(F)F
InChIKey: HUDDQUVHBFKQLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 457.46, ALogP 4.65, HBA 5, HBD 3, PSA 86.36, QED 0.5
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(-n3ccnn3)cc2)ncc1C(F)(F)F
InChIKey: ATESPULSOFFUAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 453.43, ALogP 4.53, HBA 7, HBD 3, PSA 96.76, QED 0.4
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(-n3nc(C)nc3C)cc2)ncc1C(F)(F)F
InChIKey: SAVFSUNKOQPXLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 481.48, ALogP 5.14, HBA 7, HBD 3, PSA 96.76, QED 0.35
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2F)ncc1C(F)(F)F
InChIKey: UXVFPQFXYFOQJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 489.47, ALogP 4.92, HBA 6, HBD 3, PSA 78.52, QED 0.43
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F
InChIKey: IQCBETQVXZDQOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 430.39, ALogP 4.68, HBA 6, HBD 3, PSA 84.51, QED 0.55
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc3ccccc3c2)ncc1C(F)(F)F
InChIKey: ZEEPWIHBYMTPET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.44, ALogP 6.1, HBA 4, HBD 3, PSA 66.05, QED 0.35
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F
InChIKey: HREADOGAJJODRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.46, ALogP 4.97, HBA 7, HBD 3, PSA 93.74, QED 0.42
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)c(C)c2)ncc1C(F)(F)F
InChIKey: MTMRJVWCEXXPBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 485.51, ALogP 5.09, HBA 6, HBD 3, PSA 78.52, QED 0.45
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: YTBBOTISQCTNLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.46, ALogP 3.5, HBA 6, HBD 3, PSA 92.51, QED 0.6
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc(Nc3ccccc3C(N)=O)ccn2)cc1
InChIKey: RWMOSZNRKFIVSJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 375.43, ALogP 3.37, HBA 5, HBD 3, PSA 100.35, QED 0.61
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2ccc(-n3ccnn3)cc2)c1
InChIKey: JTBGYUCLPOTIMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 371.4, ALogP 3.25, HBA 7, HBD 3, PSA 110.75, QED 0.48
Compound (SMILES): Cc1nc(C)n(-c2ccc(Nc3cc(Nc4ccccc4C(N)=O)ccn3)cc2)n1
InChIKey: PUKIKFHMZSYPGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 399.46, ALogP 3.87, HBA 7, HBD 3, PSA 110.75, QED 0.45
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2F)c1
InChIKey: AUULRYPAYPTJFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.45, ALogP 3.64, HBA 6, HBD 3, PSA 92.51, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2ccc3c(c2)OCO3)c1
InChIKey: WYBUPBYFJYBWQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 348.36, ALogP 3.4, HBA 6, HBD 3, PSA 98.5, QED 0.65
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Nc2ccc3ccccc3c2)c1
InChIKey: LUFSGAICKIVKOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 354.41, ALogP 4.82, HBA 4, HBD 3, PSA 80.04, QED 0.48
Compound (SMILES): COc1cc(Nc2cc(Nc3ccccc3C(N)=O)ccn2)cc(OC)c1OC
InChIKey: OAFXARSRYKMEII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 394.43, ALogP 3.69, HBA 7, HBD 3, PSA 107.73, QED 0.53
Compound (SMILES): Cc1cc(Nc2cc(Nc3ccccc3C(N)=O)ccn2)ccc1N1CCOCC1
InChIKey: RLKZQXJRIHBIMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 403.49, ALogP 3.81, HBA 6, HBD 3, PSA 92.51, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: NRYVQEKXEUGDJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 424.89, ALogP 3.55, HBA 7, HBD 3, PSA 105.4, QED 0.56
Compound (SMILES): COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cc1
InChIKey: KLJACMJXBFSIJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 369.81, ALogP 3.72, HBA 6, HBD 3, PSA 102.16, QED 0.61
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIKey: IFVVYANOPWLAHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 454.92, ALogP 3.56, HBA 8, HBD 3, PSA 114.63, QED 0.5
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2F)ncc1Cl
InChIKey: UWRMCLKRRNBFQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 442.88, ALogP 3.69, HBA 7, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCOCC1
InChIKey: VWMWJCYJXWZIIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 454.92, ALogP 3.56, HBA 8, HBD 3, PSA 114.63, QED 0.5
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCOCC1
InChIKey: RWTQQVCGOHIJCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 438.92, ALogP 3.86, HBA 7, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)ncc1Cl
InChIKey: CURYPDOOWVGYCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 442.88, ALogP 3.69, HBA 7, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(F)cc2)ncc1Cl
InChIKey: QVAFACIVQBAMNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 357.78, ALogP 3.86, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): N#Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cc1
InChIKey: QKNUVGWNFPSQJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 364.8, ALogP 3.59, HBA 6, HBD 3, PSA 116.72, QED 0.64
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(Cl)cc2)ncc1Cl
InChIKey: ZBBJZAWEQIRJKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 374.23, ALogP 4.37, HBA 5, HBD 3, PSA 92.93, QED 0.62
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)ncc1Cl
InChIKey: DXAACKOYNNQYHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 422.88, ALogP 3.84, HBA 6, HBD 3, PSA 113.24, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2cc3cc(C)ccc3oc2=O)cc1
InChIKey: DUFYHLPGRRTZAM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2cc3ccccc3oc2=O)cc1
InChIKey: PLTMDSCMMLSMDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 69470 nM (pChEMBL 4.159999847412109)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)c1ccc(Cl)cc1
InChIKey: UUYHMRQNUHUBAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 18710 nM (pChEMBL 4.730000019073486)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)c1ccc(Cl)c(Cl)c1
InChIKey: VQSVBDYFVMWUHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 15010 nM (pChEMBL 4.820000171661377)
Descriptors: MW 334.16, ALogP 4.35, HBA 3, HBD 1, PSA 59.31, QED 0.71
Compound (SMILES): c1ccc(CN2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1
InChIKey: WVIVDSQVVHCZNX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 366.47, ALogP 4.93, HBA 4, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): c1ccc(CN2CCc3c(ccnc3Nc3ccc4ncccc4c3)C2)cc1
InChIKey: KXNYOWOFBIQOKU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 1486 nM (pChEMBL 5.829999923706055)
Descriptors: MW 366.47, ALogP 4.93, HBA 4, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(Nc2nccc3c2CCN(Cc2ccccc2)C3)cn1
InChIKey: LMZZUQWCIYBSKS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 4.8, HBA 4, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1
InChIKey: GMBPLHUXLWINQM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 416.51, ALogP 4.12, HBA 5, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): O=S(=O)(C1CCCCC1)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1
InChIKey: ORRJZMFXFHUBAB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.55, ALogP 4.39, HBA 5, HBD 1, PSA 75.19, QED 0.67
Compound (SMILES): O=S(=O)(C1CCC1)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1
InChIKey: INHMWEISNCPDFT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.5, ALogP 3.61, HBA 5, HBD 1, PSA 75.19, QED 0.73
Compound (SMILES): Cc1sccc1S(=O)(=O)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1
InChIKey: YMPMBJPXPFDBHM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 436.56, ALogP 4.49, HBA 6, HBD 1, PSA 75.19, QED 0.51
Compound (SMILES): O=S(=O)(Cc1ccccc1Cl)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1
InChIKey: UQIVUHVHYGBKKO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.98, ALogP 4.91, HBA 5, HBD 1, PSA 75.19, QED 0.45
Compound (SMILES): c1ccc2ncc(Nc3nccc4c3CCN(CC3CCCCC3)C4)cc2c1
InChIKey: BGSYYDHQCSGCLX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.52, ALogP 5.31, HBA 4, HBD 1, PSA 41.05, QED 0.67
Compound (SMILES): c1ccc(CCN2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1
InChIKey: WBEUFVOMHJOXNI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.5, ALogP 4.97, HBA 4, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): Oc1ccc(CCN2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1
InChIKey: KTNXEOHLLDTQPN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293-TRex cells using arachadonyl 7-amino 4-methyl coumarin amide as substrate by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.49, ALogP 4.68, HBA 5, HBD 2, PSA 61.28, QED 0.51
Compound (SMILES): CSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MATQWNLSVRLACV-VUGDMWQRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal 6-His-tagged human full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.57, ALogP 3.27, HBA 5, HBD 2, PSA 82.53, QED 0.7
Compound (SMILES): CC(C)C[C@H](NCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)OC1CCCC1
InChIKey: XQKAXASIHJSCRN-SANMLTNESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Ester Enzyme Assay: The ability of compounds to inhibit p38 MAP a Kinase activity was measured in an assay performed by Upstate (Dundee UK). In a final reaction volume of 25 μL, p38 MAP Kinase a (5-10 mU) is incubated with 25 mM Tris pH 7.5, 0.002 mMEGTA, 0.33 mg/mL myelin basic protein, 10 mM MgAcetate and [g-33p-ATP] (specific activity approx. 500 cpm/pmol, concentration as required). The reaction is initiated by the addition of the MgATP mix. After incubation for 40 minutes at room temperature, the reaction is stopped by the addition of 5 μL of a 3% phosphoric acid solution. 10 μL of the reaction is then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 587.61, ALogP 5.24, HBA 7, HBD 2, PSA 103.42, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PUQQLDWCVYFNFR-DMJQPPRDSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1809.17
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: RAIPPQLNSCSOOW-XNHKUAGSSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1719.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/CC(F)(F)F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: YDAUSOBIKXCBAC-OBCMTGTFSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1801.07
Compound (SMILES): CC/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: IUGUAINHBZRNHI-JTNSDRKUSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 31300 nM (pChEMBL 4.5)
Descriptors: MW 1747.1
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=[N+]1CCCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: IJOCJMSJLQXEJK-PEWBXTNBSA-O
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 77300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 1774.15
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/C1CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: FLWVWSUJMUDMJX-SVENNQHVSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1759.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HHNQREJGRIFPCX-XNHKUAGSSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 1735.05
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: OPROWUGIMNMQPK-OMTQQZEYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) using AdoMet by Michaelis-Menten equation analysis
Measurement: Ki = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 1633.94
Compound (SMILES): Cc1cc(C)cc(C(=O)OC2C=CC(n3ccc(=O)n(Cc4ccccc4)c3=O)C2)c1
InChIKey: GBIUWOVCRMWWFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase p51/p66 Y181C mutant after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.48, ALogP 3.4, HBA 6, HBD 0, PSA 70.3, QED 0.47
Compound (SMILES): O=C(OC1C=CC(n2ccc(=O)n(Cc3ccccc3)c2=O)C1)c1cc(Cl)cc(Cl)c1
InChIKey: PQZKFSBOCBYNFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase p51/p66 Y181C mutant after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.31, ALogP 4.09, HBA 6, HBD 0, PSA 70.3, QED 0.43
Compound (SMILES): CC1(C)C(=O)N(c2cccc(S(C)(=O)=O)c2)C1c1cccc2nccnc12
InChIKey: VZRJDABCMLFURD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11 beta HSD1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.46, ALogP 3.15, HBA 5, HBD 0, PSA 80.23, QED 0.65
Compound (SMILES): CC1(C)C(=O)N(c2ccc(F)cc2)C1c1cccc2nccnc12
InChIKey: FZLIIBTXCGCYEN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11 beta HSD1
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 321.36, ALogP 3.88, HBA 3, HBD 0, PSA 46.09, QED 0.67
Compound (SMILES): COc1ccccc1C1N(c2cccc(S(C)(=O)=O)c2)C(=O)C1(C)C
InChIKey: JTEHJTAGXBHCOJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human N-terminal 6-His tagged full length recombinant 11 beta HSD1 expressed in baculovirus assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 359.45, ALogP 3.21, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)C2c2ccccc2OC)cc1
InChIKey: AIBOYEAMFXSWTP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 311.38, ALogP 3.82, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1ncc[nH]1)c1ccccc1
InChIKey: QVYRMWULYINFSR-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonist activity at guinea pig histamine H2 receptor assessed as inhibition of histamine-induced response after 30 mins
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.41, ALogP 1.97, HBA 2, HBD 3, PSA 96.16, QED 0.41
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1cn[nH]c1)c1ccccc1
InChIKey: PNIRYPLJVRYNAS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig atrium histamine H2 receptor assessed as potentiation of histamine-induced response after 30 mins
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 313.41, ALogP 1.97, HBA 2, HBD 3, PSA 96.16, QED 0.41
Compound (SMILES): N/C(=N\C(=O)CC(c1ccccc1)c1ccccc1)NCCCc1cn[nH]c1
InChIKey: VOCOJUGNHXJRKH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at guinea pig ileum histamine H1 receptor assessed as inhibition of histamine-induced response after 10 to 15 mins
Measurement: Kd = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 375.48, ALogP 3, HBA 2, HBD 3, PSA 96.16, QED 0.32
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1ncn[nH]1)c1ccccc1
InChIKey: LYCGXPRAZPLFAM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonist activity at guinea pig histamine H2 receptor assessed as inhibition of histamine-induced response after 30 mins
Measurement: Kd = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 314.39, ALogP 1.36, HBA 3, HBD 3, PSA 109.05, QED 0.41
Compound (SMILES): N/C(=N\C(=O)CC(c1ccccc1)c1ccccc1)NCCCc1ncn[nH]1
InChIKey: LCGNLHLIZIMPIZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig atrium histamine H2 receptor assessed as potentiation of histamine-induced response after 30 mins
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 376.46, ALogP 2.39, HBA 3, HBD 3, PSA 109.05, QED 0.32
Compound (SMILES): CN/C(=N/C#N)NCCCCc1nc[nH]c1C
InChIKey: KJWJXDFLNPYZBC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 and RGS4 assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counting
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 234.31, ALogP 0.69, HBA 3, HBD 3, PSA 88.89, QED 0.3
Compound (SMILES): CC(CC(=O)/N=C(\N)NCCCc1ccccn1)c1ccccc1
InChIKey: MJOSRXMZZADWFY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig atrium histamine H2 receptor assessed as potentiation of histamine-induced response after 30 mins
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 324.43, ALogP 2.64, HBA 2, HBD 2, PSA 80.37, QED 0.47
Compound (SMILES): CNC(Cc1ccc2c(c1)OCO2)c1ccccc1.Cl
InChIKey: GHCSJWZPVDAJSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat whole brain after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.92, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CCCC(C)CN1CCC(c2cccc(O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1
InChIKey: IXNCUPMYNMLVHD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 438.62, ALogP 4.48, HBA 5, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): CCC[C@@H](C)CN1CCC(c2cccc(O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1
InChIKey: IXNCUPMYNMLVHD-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 438.62, ALogP 4.48, HBA 5, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): CCCC(C)CN1CCC(c2cccc(C(N)=O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1
InChIKey: ODXRTQAPLPYVIW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 890 nM (pChEMBL 6.051000118255615)
Descriptors: MW 465.64, ALogP 3.88, HBA 5, HBD 1, PSA 92.42, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1[C@H](OC(C)C)C(F)=C(C(=O)O)C[C@@H]1N
InChIKey: NTQLGHJTKBTBRC-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 3.006 nM (pChEMBL 8.520000457763672)
Descriptors: MW 274.29, ALogP 0.32, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)[C@H](C)C(C(=O)O)=C[C@H]1OC(C)C
InChIKey: PRWZQXGVWPCJHV-HNXYORABSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 1503.14 nM (pChEMBL 5.820000171661377)
Descriptors: MW 270.33, ALogP 0.27, HBA 4, HBD 3, PSA 101.65, QED 0.68
Compound (SMILES): CCCC[C@@H](NC(C)=O)[C@@H]1CC(C(=O)O)C[C@H]1NC(=N)N
InChIKey: FOEDJODWGAJPQM-FGHRXAJISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 14621.77 nM (pChEMBL 4.829999923706055)
Descriptors: MW 298.39, ALogP 0.64, HBA 3, HBD 5, PSA 128.3, QED 0.35
Compound (SMILES): CCCN(CCC)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@](O)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: JHAPJHXPWDDJPW-NEULZYRMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 4909.08 nM (pChEMBL 5.309999942779541)
Descriptors: MW 385.47, ALogP -0.78, HBA 5, HBD 6, PSA 168.84, QED 0.22
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(CCCC(C)(C)O)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)C[C@H]1O
InChIKey: WTQXZYVWLNPNEX-SFGIUNPJSA-N
Target: Vitamin D3 receptor A (SINGLE PROTEIN), Danio rerio
UniProt: Q9PTN2
Assay: Agonist activity at zebrafish VDR LBD assessed as binding affinity to TAMRA-labeled SRC-1 peptide by fluorescence anisotropy assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 502.78, ALogP 6.63, HBA 4, HBD 4, PSA 80.92, QED 0.27
Compound (SMILES): [2H]C([2H])([2H])C(O)(CCC[C@@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@H](O)C[C@@H](O)C3)CCC[C@]12C)C([2H])([2H])[2H]
InChIKey: RAYDHJNMFBHXHA-GTNKKRNESA-N
Target: Vitamin D3 receptor A (SINGLE PROTEIN), Danio rerio
UniProt: Q9PTN2
Assay: Agonist activity at zebrafish VDR LBD assessed as binding affinity to TAMRA-labeled SRC-1 peptide by fluorescence anisotropy assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 594.68, ALogP 6.77, HBA 4, HBD 4, PSA 80.92, QED 0.19
Compound (SMILES): [2H]C([2H])([2H])C(O)(CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@H](O)C[C@@H](O)C3)CCC[C@]12C)C([2H])([2H])[2H]
InChIKey: RAYDHJNMFBHXHA-CWXQMXBBSA-N
Target: Vitamin D3 receptor A (SINGLE PROTEIN), Danio rerio
UniProt: Q9PTN2
Assay: Agonist activity at zebrafish VDR LBD assessed as binding affinity to TAMRA-labeled SRC-1 peptide by fluorescence anisotropy assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 594.68, ALogP 6.77, HBA 4, HBD 4, PSA 80.92, QED 0.19
Compound (SMILES): CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cccc(O)c3)C(=O)N3CCCC(N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C
InChIKey: ONJZYZYZIKTIEG-VGVJFUGUSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of PPIase activity of recombinant CypA (unknown origin) assessed as chymotrypsin-mediated N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide hydrolysis after 1 hr by spectrophotometric analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1090.41
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)Nc2ccccn2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: QFJHDGJIAMOXGL-SADWASRSSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of PPIase activity of recombinant CypA (unknown origin) assessed as chymotrypsin-mediated N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide hydrolysis after 1 hr by spectrophotometric analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 857.02, ALogP 3.36, HBA 12, HBD 7, PSA 236.59, QED 0.1
Compound (SMILES): CON(C)C(=O)/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O1
InChIKey: UOLMBKMTFQNDOO-LFIICKCGSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of PPIase activity of recombinant CypA (unknown origin) assessed as chymotrypsin-mediated N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide hydrolysis after 1 hr by spectrophotometric analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 823.99, ALogP 2.35, HBA 12, HBD 6, PSA 224.14, QED 0.09
Compound (SMILES): CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N2CCCCO2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
InChIKey: ANZDZWVXRMQUTQ-HMOSVFKPSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of PPIase activity of recombinant CypA (unknown origin) assessed as chymotrypsin-mediated N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide hydrolysis after 1 hr by spectrophotometric analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 850.02, ALogP 2.88, HBA 12, HBD 6, PSA 224.14, QED 0.12
Compound (SMILES): CC(C)[C@@H](N)C(=O)Nc1ccc2nc(SCC(=O)c3ccc4ccccc4c3)sc2c1.Cl
InChIKey: XEFPGCDKLUALRL-VZYDHVRKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.6, ALogP 5.35, HBA 6, HBD 2, PSA 85.08, QED 0.29
Compound (SMILES): Cl.N[C@@H](C(=O)Nc1ccc2nc(SCC(=O)c3ccc4ccccc4c3)sc2c1)c1ccccc1
InChIKey: PLYJGSWYJGMWRF-VQIWEWKSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.62, ALogP 6.06, HBA 6, HBD 2, PSA 85.08, QED 0.22
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)n2)no1
InChIKey: MFILMPVTFCSPMR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 37140 nM (pChEMBL 4.429999828338623)
Descriptors: MW 421.39, ALogP 2.67, HBA 8, HBD 2, PSA 127.83, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccccc4)sc3c2)cc1
InChIKey: PNGZHWIJXJLVRQ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 17660 nM (pChEMBL 4.75)
Descriptors: MW 434.54, ALogP 5.53, HBA 6, HBD 1, PSA 68.29, QED 0.31
Compound (SMILES): OCC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IHCROVKYMVBOKC-NWZZVCMHSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf duodenum adenosine deaminase
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.27, ALogP -2.21, HBA 9, HBD 5, PSA 132.36, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: TYKANWVCVGBBPK-GFCCVEGCSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.39, ALogP 2.44, HBA 10, HBD 0, PSA 117.09, QED 0.58
Compound (SMILES): CC(C)c1nnc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)o1
InChIKey: JAGTXSICFYWLJE-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.48, ALogP 2.54, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CNC(=O)CC(C)(C)C)NC(=O)CCc2ccccc2)cc1
InChIKey: HWALYUOTOPZAKX-CONSDPRKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 598.79, ALogP 4.4, HBA 4, HBD 4, PSA 116.4, QED 0.21
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CNC(=O)CC(C)(C)C)NC(=O)c2cc(C)on2)cc1
InChIKey: VZSRBQQJEDAXLA-BDYUSTAISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 575.71, ALogP 3.38, HBA 6, HBD 4, PSA 142.43, QED 0.25
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CNC(=O)CC(C)(C)C)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: XPIZIYYVGLXORM-CONSDPRKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 637.78, ALogP 4.13, HBA 5, HBD 5, PSA 149.26, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: JVOLOUHVFQIODG-ZEQRLZLVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.64, ALogP 2.48, HBA 4, HBD 4, PSA 116.4, QED 0.36
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: IKZJHMUCWHDWIW-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 536.72, ALogP 3.5, HBA 4, HBD 4, PSA 116.4, QED 0.33
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CN1CCCCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: WNBZBKQSQOLXGL-NSOVKSMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 577.77, ALogP 2.94, HBA 5, HBD 4, PSA 119.64, QED 0.28
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: OKOXLQZVSFZDMK-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 588.72, ALogP 3.84, HBA 4, HBD 4, PSA 116.4, QED 0.23
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: QDGVPNUWJSFNQJ-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 584.76, ALogP 4.09, HBA 4, HBD 4, PSA 116.4, QED 0.22
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: YGZKGBLXMRRKPI-CONSDPRKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 612.82, ALogP 5.07, HBA 4, HBD 4, PSA 116.4, QED 0.22
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: LQXNHRNIPLEXSB-PXLJZGITSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 662.83, ALogP 5.35, HBA 5, HBD 4, PSA 125.63, QED 0.13
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: TYVHOIHTIWHIBN-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 623.75, ALogP 3.82, HBA 5, HBD 5, PSA 149.26, QED 0.11
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2)no1
InChIKey: PEKNSUNAKRRBMR-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AMC as substrate by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 561.68, ALogP 3.07, HBA 6, HBD 4, PSA 142.43, QED 0.25