lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1cccs1)n1sc2ccccc2c1=O
InChIKey: UZQYVRYDJUXDFW-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 30.87 nM (pChEMBL 7.510000228881836)
Descriptors: MW 304.4, ALogP 2.92, HBA 5, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)n1sc2ccccc2c1=O
InChIKey: QIAVLJUPQMHWEU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 390.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.42, ALogP 2.98, HBA 6, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): O=C(Nc1cccc(N2CCOCC2)c1)n1sc2ccccc2c1=O
InChIKey: VRYGMTNRJQGMBD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 9.424 nM (pChEMBL 8.029999732971191)
Descriptors: MW 355.42, ALogP 2.98, HBA 6, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)n1sc2ccccc2c1=O
InChIKey: QZFUTELGYWUBNF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 355.42, ALogP 2.98, HBA 6, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)n2sc3ccccc3c2=O)CC1
InChIKey: UDLCAAPHUXGYDD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 637.9 nM (pChEMBL 6.199999809265137)
Descriptors: MW 368.46, ALogP 2.9, HBA 6, HBD 1, PSA 57.58, QED 0.76
Compound (SMILES): CN1CCN(c2cccc(NC(=O)n3sc4ccccc4c3=O)c2)CC1
InChIKey: NTFDHIOBCNIACN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 75.82 nM (pChEMBL 7.119999885559082)
Descriptors: MW 368.46, ALogP 2.9, HBA 6, HBD 1, PSA 57.58, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(NC(=O)n3sc4ccccc4c3=O)cc2)CC1
InChIKey: NIUOGTJWGTVIAX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 64.44 nM (pChEMBL 7.190000057220459)
Descriptors: MW 368.46, ALogP 2.9, HBA 6, HBD 1, PSA 57.58, QED 0.76
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)n1sc2ccccc2c1=O
InChIKey: SDRJBEDGGGSHRS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 353.45, ALogP 4.13, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-c2ccccn2)cc1)n1sc2ccccc2c1=O
InChIKey: IXHDMUUZYOETNX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 156.1 nM (pChEMBL 6.809999942779541)
Descriptors: MW 347.4, ALogP 4.21, HBA 5, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): O=C(c1ccccc1)c1ccc(NC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: BILYVLYAAGBKBS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 156.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.42, ALogP 4.37, HBA 5, HBD 1, PSA 68.17, QED 0.54
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)n1sc2ccccc2c1=O
InChIKey: SIPACHZMHZQVBX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 4794 nM (pChEMBL 5.320000171661377)
Descriptors: MW 419.48, ALogP 2.16, HBA 7, HBD 1, PSA 97.71, QED 0.7
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=O)n3sc4ccccc4c3=O)cc2)CC1
InChIKey: FZIXMTMBUYOGCV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 193.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 432.53, ALogP 2.08, HBA 7, HBD 1, PSA 91.72, QED 0.68
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: PJCQDVFILAKEMG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 367.47, ALogP 3.69, HBA 5, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(-c2ccccn2)cc1
InChIKey: QLVAHCHYICCOMF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 361.43, ALogP 3.76, HBA 5, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(-n2cccc2)cc1
InChIKey: SJUXHCSNSGLKJD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 349.42, ALogP 3.49, HBA 5, HBD 1, PSA 56.03, QED 0.61
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2[nH]c1=O
InChIKey: QNIZDRTWRUDVEG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 2.63, HBA 4, HBD 3, PSA 85.43, QED 0.65
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2[nH]c1=O
InChIKey: REEKWTZFCFKUCQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 391.47, ALogP 2.88, HBA 4, HBD 3, PSA 85.43, QED 0.62
Compound (SMILES): CN1C(=O)N(CCCCCN2CCN(c3ccccc3)CC2)C(C)(c2ccccc2)C1=O.Cl
InChIKey: GELFDQDYMKEZRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 434.58, ALogP 3.79, HBA 4, HBD 0, PSA 47.1, QED 0.47
Compound (SMILES): CN1C(=O)N(CCCCCN2CCN(c3ccccc3F)CC2)C(C)(c2ccccc2)C1=O.Cl
InChIKey: PRBFQLUJPVQDGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 25520 nM (pChEMBL 4.590000152587891)
Descriptors: MW 452.57, ALogP 3.93, HBA 4, HBD 0, PSA 47.1, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)N(C)C(=O)C2(C)c2ccccc2)CC1.Cl
InChIKey: IVCAEPYRFIZWLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 14650 nM (pChEMBL 4.829999923706055)
Descriptors: MW 464.61, ALogP 3.8, HBA 5, HBD 0, PSA 56.33, QED 0.42
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2)C(=O)N1CCCCCN1CCN(c2ccccc2)CC1.Cl
InChIKey: ILVAWRRDRHCBOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 4368 nM (pChEMBL 5.360000133514404)
Descriptors: MW 448.61, ALogP 4.22, HBA 4, HBD 0, PSA 47.1, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)N(Cc3ccccc3)C(=O)C2(C)C)CC1.Cl
InChIKey: WXMBYBQIBBAMAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 8611 nM (pChEMBL 5.070000171661377)
Descriptors: MW 478.64, ALogP 4.23, HBA 5, HBD 0, PSA 56.33, QED 0.38
Compound (SMILES): COc1cccc(N2CCN(CCCCCN3C(=O)N(Cc4ccccc4)C(=O)C3(C)C)CC2)c1.Cl
InChIKey: XIQRHPNQNNPLJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 2926 nM (pChEMBL 5.53000020980835)
Descriptors: MW 478.64, ALogP 4.23, HBA 5, HBD 0, PSA 56.33, QED 0.38
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2)C(=O)N1CCCCCN1CCN(c2ccccc2F)CC1.Cl
InChIKey: BBSHNIFJIZMMDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 2506 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.6, ALogP 4.36, HBA 4, HBD 0, PSA 47.1, QED 0.41
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2)C(=O)N1CCCCCN1CCN(c2ccc(F)cc2)CC1.Cl
InChIKey: IHCOUNHIXULLBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 466.6, ALogP 4.36, HBA 4, HBD 0, PSA 47.1, QED 0.41
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2)C(=O)N1CCCCCN1CCN(c2ccc(F)cc2F)CC1.Cl
InChIKey: BEPAUDFZNLOQGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 7469 nM (pChEMBL 5.130000114440918)
Descriptors: MW 484.59, ALogP 4.5, HBA 4, HBD 0, PSA 47.1, QED 0.39
Compound (SMILES): CC1(C)C(=O)N(Cc2ccc(F)cc2)C(=O)N1CCCCCN1CCN(c2ccc(F)cc2F)CC1.Cl
InChIKey: VTOCZKVEOGTXDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 8104 nM (pChEMBL 5.090000152587891)
Descriptors: MW 502.58, ALogP 4.64, HBA 4, HBD 0, PSA 47.1, QED 0.37
Compound (SMILES): CC1(C)C(=O)N(Cc2ccc(F)cc2)C(=O)N1CCCCCN1CCN(c2ccc(F)cc2)CC1.Cl
InChIKey: JFMXQIZKNMCOKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 1762 nM (pChEMBL 5.75)
Descriptors: MW 484.59, ALogP 4.5, HBA 4, HBD 0, PSA 47.1, QED 0.39
Compound (SMILES): CC1(C)C(=O)N(Cc2ccc(Cl)cc2Cl)C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: WICBFQOIMPMYDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 586.39, ALogP 6.84, HBA 4, HBD 0, PSA 47.1, QED 0.24
Compound (SMILES): CC1(C)C(=O)N(Cc2ccc(Cl)cc2Cl)C(=O)N1CCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: ZFRGBTOBYYFFCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 586.39, ALogP 6.84, HBA 4, HBD 0, PSA 47.1, QED 0.24
Compound (SMILES): CC1(C)C(=O)N(Cc2ccc(Cl)cc2Cl)C(=O)N1CCCCCN1CCN(c2ccc(Cl)cc2)CC1.Cl
InChIKey: YESSCTJUTRBLCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 2879 nM (pChEMBL 5.539999961853027)
Descriptors: MW 551.95, ALogP 6.18, HBA 4, HBD 0, PSA 47.1, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc(F)cc3)C2=O)CC1.Cl
InChIKey: SZNATCJGGOZJDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 456.52, ALogP 1.78, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1)NO
InChIKey: OJIBZKCCZAUUJU-GLBTYYSXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 535.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 455.51, ALogP 4.11, HBA 4, HBD 4, PSA 103.45, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2ccccc2)cc1)NO
InChIKey: QZYGGSWWGQVIME-UXZSZYKQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 432.1 nM (pChEMBL 6.360000133514404)
Descriptors: MW 469.54, ALogP 4.04, HBA 4, HBD 4, PSA 103.45, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)cc1)NO
InChIKey: WPUMMIJDKOEGAE-MNTLFOFUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 498.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.96, ALogP 4.76, HBA 4, HBD 4, PSA 103.45, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1)NO
InChIKey: HGSGBMMKQRFPCG-MNTLFOFUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 473.5, ALogP 4.25, HBA 4, HBD 4, PSA 103.45, QED 0.17
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2)Cc2c[nH]c3ccccc23)cc1
InChIKey: KSERMQYRUJVJJE-BODNZJIQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 413.6 nM (pChEMBL 6.380000114440918)
Descriptors: MW 485.54, ALogP 4.12, HBA 5, HBD 4, PSA 112.68, QED 0.15
Compound (SMILES): Cl.O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NCc2ccc(Cl)cc2)cc1)NO
InChIKey: DXFLOLJKXVTSTP-WALPPXACSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 791.2 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.98, ALogP 5.12, HBA 4, HBD 4, PSA 86.38, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)cc2)c1)NO
InChIKey: RIBPIJSYAFHOJA-SYZXBLONSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 498.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.96, ALogP 4.76, HBA 4, HBD 4, PSA 103.45, QED 0.15
Compound (SMILES): Cc1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3cc(-c4ccccc4)ccc23)cc1
InChIKey: QTHNHFXMMJFBBH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin) by luminescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 406.49, ALogP 5.8, HBA 2, HBD 3, PSA 68.88, QED 0.35
Compound (SMILES): CC(C)c1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3nc(Cl)ccc23)cc1
InChIKey: DMUIWZKIWJJMAS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin) by luminescence assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 393.87, ALogP 4.99, HBA 3, HBD 3, PSA 81.77, QED 0.43
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
InChIKey: MSHYQCFSRGHYAU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC-6 using RHKK(Ac) as substrate
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 488.54, ALogP 2.59, HBA 8, HBD 5, PSA 165.23, QED 0.19
Compound (SMILES): CCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: IPBDUBLJZOHDRU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.86, ALogP 5.36, HBA 5, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): CCC(CC)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: DDKCGPPPROXNNF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 5.6, HBA 5, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)C1CCCC1
InChIKey: XABKAQXYZIBSDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.87, ALogP 5.36, HBA 5, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): COC(=O)CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: OWNJEKOHKGBOIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.82, ALogP 3.73, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): COC(=O)CCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: JRTHFPCMRANJMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.87, ALogP 4.51, HBA 7, HBD 2, PSA 93.21, QED 0.54
Compound (SMILES): CN(C)CCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: UGIDCLXLYXVXLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 407.9, ALogP 4.51, HBA 6, HBD 2, PSA 70.15, QED 0.6
Compound (SMILES): CN(C)CCN(C)CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: REVIIPLYMPLAKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.94, ALogP 3.66, HBA 7, HBD 2, PSA 73.39, QED 0.56
Compound (SMILES): CN(C)CCCN(C)CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: IASJFAFPMHBSJO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 1699 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.97, ALogP 4.05, HBA 7, HBD 2, PSA 73.39, QED 0.51
Compound (SMILES): O=C(CN1CCC(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: MNJZUIGMIQIFAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.97, ALogP 4.26, HBA 7, HBD 3, PSA 90.38, QED 0.48
Compound (SMILES): CN1CCN(CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
InChIKey: CMSLFXNOYRDYOF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.93, ALogP 3.41, HBA 7, HBD 2, PSA 73.39, QED 0.64
Compound (SMILES): O=C(CN1CCN(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: PISSUKZNROHTRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.95, ALogP 2.78, HBA 8, HBD 3, PSA 93.62, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: CQZRHVILVDPGCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 348.79, ALogP 4.35, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): C/C=C(\C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: VKLXZJHDWCEUPE-YCRREMRBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.84, ALogP 5.13, HBA 5, HBD 2, PSA 66.91, QED 0.62
Compound (SMILES): C=CCOC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: LINHGPOBLOFLBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 9859 nM (pChEMBL 5.010000228881836)
Descriptors: MW 378.82, ALogP 4.96, HBA 6, HBD 2, PSA 76.14, QED 0.61
Compound (SMILES): O=C(CCl)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: JJDBWQCXAZVDEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 371.22, ALogP 4.4, HBA 5, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COCCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: IACLWEVYVPVQAK-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.91, ALogP 3.96, HBA 7, HBD 3, PSA 88.17, QED 0.35
Compound (SMILES): CN(C)CCCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: AJCPVYIKALUFSW-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 462.98, ALogP 4.26, HBA 7, HBD 3, PSA 82.18, QED 0.31
Compound (SMILES): CS(=O)(=O)CCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: YQCQHFDLJTZTRD-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 483.98, ALogP 3.36, HBA 8, HBD 3, PSA 113.08, QED 0.32
Compound (SMILES): O=C(/C=C/CNCC1COC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: HLSRBPGSLVXDKF-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.92, ALogP 3.96, HBA 7, HBD 3, PSA 88.17, QED 0.36
Compound (SMILES): O=C(/C=C/CNC1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: OIZNALHIZLRBSA-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 461.95, ALogP 4.49, HBA 7, HBD 3, PSA 88.17, QED 0.45
Compound (SMILES): O=C(/C=C/CNCc1ncccn1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: KRYUJFIVSZMANE-HNQUOIGGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 469.93, ALogP 4.3, HBA 8, HBD 3, PSA 104.72, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: YDOVOPCISVCLEX-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 405.89, ALogP 4.28, HBA 6, HBD 2, PSA 70.15, QED 0.6
Compound (SMILES): CCN(CC)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: XVVRDQPLQNJHAW-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 433.94, ALogP 5.06, HBA 6, HBD 2, PSA 70.15, QED 0.49
Compound (SMILES): COC(CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)OC
InChIKey: AWJCXOMSYYEJSW-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 479.97, ALogP 4.27, HBA 8, HBD 2, PSA 88.61, QED 0.33
Compound (SMILES): CCN(CC)CCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: GHUWFLVPFJFULA-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.04, ALogP 5, HBA 7, HBD 2, PSA 73.39, QED 0.37
Compound (SMILES): CN(C)CCCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: QYLCQESZNMYESM-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 477.01, ALogP 4.61, HBA 7, HBD 2, PSA 73.39, QED 0.42
Compound (SMILES): O=C(/C=C/CN1CC(O)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: JKABMGXBBVXKDI-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.9, ALogP 3.4, HBA 7, HBD 3, PSA 90.38, QED 0.52
Compound (SMILES): O=C(/C=C/CN1CCC(F)(F)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: XCWJDSNCBZCEQB-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 467.9, ALogP 5.06, HBA 6, HBD 2, PSA 70.15, QED 0.5
Compound (SMILES): O=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: QDASMWJJFLCOHF-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.95, ALogP 5.21, HBA 6, HBD 2, PSA 70.15, QED 0.51
Compound (SMILES): O=C(/C=C/CN1CC2CCC1C(=O)C2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: WDQXCAKHPJSZET-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.97, ALogP 4.78, HBA 7, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): O=C(/C=C/CN1CCC(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: FRBVMVNBNRSFNA-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.94, ALogP 5.16, HBA 6, HBD 2, PSA 70.15, QED 0.49
Compound (SMILES): O=C(/C=C/CN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: UHEABVVFVAVASY-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.93, ALogP 5.45, HBA 6, HBD 2, PSA 70.15, QED 0.46
Compound (SMILES): CSC1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
InChIKey: CKCQIMWQWQDOML-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 492.05, ALogP 5.55, HBA 7, HBD 2, PSA 70.15, QED 0.42
Compound (SMILES): CN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
InChIKey: PMBVRSBBPUXLED-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.97, ALogP 3.97, HBA 7, HBD 2, PSA 73.39, QED 0.54
Compound (SMILES): CCN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
InChIKey: DSRKEHXDGGXWSO-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.99, ALogP 4.36, HBA 7, HBD 2, PSA 73.39, QED 0.5
Compound (SMILES): CC(C)N1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1
InChIKey: KGXQLGRCQSUQHW-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 489.02, ALogP 4.75, HBA 7, HBD 2, PSA 73.39, QED 0.47
Compound (SMILES): O=C(/C=C/CN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: HJQXQSGWELLIGJ-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.92, ALogP 4.05, HBA 7, HBD 2, PSA 79.38, QED 0.55
Compound (SMILES): O=C(/C=C/CN1CCS(=O)(=O)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: OBIDTTZXDSPDMR-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.99, ALogP 3.45, HBA 8, HBD 2, PSA 104.29, QED 0.5
Compound (SMILES): O=C(/C=C/CN1CC2(COC2)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: MQNYCQVJZRHKSO-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 459.93, ALogP 4.05, HBA 7, HBD 2, PSA 79.38, QED 0.54
Compound (SMILES): O=C(/C=C/CN1CC2(CCOCC2)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: SZLAQBNHGVKZED-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 2252 nM (pChEMBL 5.650000095367432)
Descriptors: MW 487.99, ALogP 4.83, HBA 7, HBD 2, PSA 79.38, QED 0.48
Compound (SMILES): O=C(/C=C/CN1CCC2(CC1)OCCO2)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: ALIUINIUQNOYBC-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.99, ALogP 4.56, HBA 8, HBD 2, PSA 88.61, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1
InChIKey: YQRGVYYHRJBSOR-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-rhodamine 110 as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 4.89, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
InChIKey: VTAUBQMDNJOEAK-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K6
Assay: Inhibition of human USP20 using Ub-rhodamine 110 as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.5, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cccc(F)c2)CC1
InChIKey: XJTWGMHOQKGBDO-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K6
Assay: Inhibition of human USP20 using Ub-rhodamine 110 as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.5, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): COc1cc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)ccn1
InChIKey: MMIABLSMKGWQKD-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using HCC-RLRGG-NH(CH2)4NH-DABCYL probe as substrate incubated for 30 mins by enzymatic assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 403.53, ALogP 4.33, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: OFSMRIPSTJQXFG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 636.15, ALogP 7.08, HBA 7, HBD 4, PSA 128.62, QED 0.11
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: VBNSMCGYKHALJS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 650.17, ALogP 7.47, HBA 7, HBD 4, PSA 128.62, QED 0.1
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: NXOOKOSMJLMBBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 664.2, ALogP 7.86, HBA 7, HBD 4, PSA 128.62, QED 0.09
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: QZFYDBYKVILCQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 678.23, ALogP 8.25, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: PCRYQUXVYSHFOZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 692.26, ALogP 8.64, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2.Cl
InChIKey: PCRYQUXVYSHFOZ-KGQXAQPSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 692.26, ALogP 8.64, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@H](C1)C2.Cl
InChIKey: PCRYQUXVYSHFOZ-CLSOAGJSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 692.26, ALogP 8.64, HBA 7, HBD 4, PSA 128.62, QED 0.08
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cnccc12
InChIKey: VLGXXWPDZBNZCC-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 309.33, ALogP 0.87, HBA 5, HBD 1, PSA 98.98, QED 0.91
Compound (SMILES): Cc1ccc2c(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccnc2c1
InChIKey: ZXCBAKXWAIOPLD-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.37, ALogP 1.79, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): Cc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c12
InChIKey: SPPRVRBKPIWARX-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 322.37, ALogP 1.79, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(-c3ccccc3)ccc12
InChIKey: YUCQGCQXOAXMDQ-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(Nc3ccccc3)ccc12
InChIKey: JYZCEZUNDURZDS-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 399.45, ALogP 3.22, HBA 5, HBD 2, PSA 98.12, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(-c3ccccc3)c12
InChIKey: KECCJDBJEXGJCW-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 384.44, ALogP 3.15, HBA 4, HBD 1, PSA 86.09, QED 0.75
Compound (SMILES): COc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c12
InChIKey: UYMLFTZHDJPISZ-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 338.37, ALogP 1.49, HBA 5, HBD 1, PSA 95.32, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: ORRRPUSEMSKTEW-RYUDHWBXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 326.33, ALogP 1.43, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@@H](F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: ORRRPUSEMSKTEW-NEPJUHHUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.33, ALogP 1.43, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP in human U87MG cells using Suc-Gly-Pro-AMC as substrate measured upto 60 mins by fluorescence based assay
Measurement: IC50 = 41.62 nM (pChEMBL 7.380000114440918)
Descriptors: MW 344.32, ALogP 1.72, HBA 4, HBD 1, PSA 86.09, QED 0.92
Compound (SMILES): COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIKey: WVYNDXWJAOOXTA-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 374.35, ALogP 1.73, HBA 5, HBD 1, PSA 95.32, QED 0.88
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2cccc(Br)c12
InChIKey: OVPLVZCYQCLIBW-JTQLQIEISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 423.22, ALogP 2.49, HBA 4, HBD 1, PSA 86.09, QED 0.82