lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)n1sc2ccccc2c1=O
InChIKey: QIAVLJUPQMHWEU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 269.7 nM (pChEMBL 6.570000171661377)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 106.3 nM (pChEMBL 6.96999979019165)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 13560 nM (pChEMBL 4.869999885559082)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 180.8 nM (pChEMBL 6.739999771118164)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 62.01 nM (pChEMBL 7.210000038146973)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 97.92 nM (pChEMBL 7.010000228881836)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 347.4, ALogP 4.21, HBA 5, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C2OCCO2)cc1)n1sc2ccccc2c1=O
InChIKey: OVDOCOVTRJWZLQ-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 = 94.98 nM (pChEMBL 7.019999980926514)
Descriptors: MW 342.38, ALogP 3.19, HBA 6, HBD 1, PSA 69.56, QED 0.78
Compound (SMILES): O=C(NCc1ccc(N2CCOCC2)cc1)n1sc2ccccc2c1=O
InChIKey: KRVFQZVCBHCEDV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 56.85 nM (pChEMBL 7.25)
Descriptors: MW 369.45, ALogP 2.66, HBA 6, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): O=C(c1ccccc1)c1ccc(NC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: BILYVLYAAGBKBS-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 430.7 nM (pChEMBL 6.369999885559082)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 783.4 nM (pChEMBL 6.110000133514404)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.53, ALogP 2.08, HBA 7, HBD 1, PSA 91.72, QED 0.68
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: QSDZDLHINZOWBE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 369.45, ALogP 2.54, HBA 6, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: PJCQDVFILAKEMG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 349.42, ALogP 3.49, HBA 5, HBD 1, PSA 56.03, QED 0.61
Compound (SMILES): Oc1ccc(/C=C/c2ccc(/C=C/c3ccc(O)cc3)c(C(F)(F)F)c2)cc1
InChIKey: LQZHKVCUWNTJJJ-RJTULKDBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]chrysamine G from fibrillar amyloid beta (1 to 40) (unknown origin) after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 382.38, ALogP 6.46, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): Oc1ccc(/C=C/c2ccc(/C=C/c3ccc(O)cc3)c(OCC(F)(F)F)c2)cc1
InChIKey: POGYBGNMENGKMZ-RJTULKDBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]chrysamine G from fibrillar amyloid beta (1 to 40) (unknown origin) after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 412.41, ALogP 6.38, HBA 3, HBD 2, PSA 49.69, QED 0.46
Compound (SMILES): Oc1ccc(/C=C/c2ccc(/C=C/c3ccc(O)cc3)c(OCCCC(F)(F)F)c2)cc1
InChIKey: XVMUFPZYWCYGSZ-KHVHPYDTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]chrysamine G from fibrillar amyloid beta (1 to 40) (unknown origin) after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 440.46, ALogP 7.16, HBA 3, HBD 2, PSA 49.69, QED 0.29
Compound (SMILES): Oc1ccc(/C=C/c2ccc(/C=C/c3ccc(O)cc3)c(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c2)cc1
InChIKey: CIZFRCLPBUDMKH-RJTULKDBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]chrysamine G from fibrillar amyloid beta (1 to 40) (unknown origin) after 1 hr by liquid scintillation spectrophotometric analysis
Measurement: Ki = 84.48 nM (pChEMBL 7.070000171661377)
Descriptors: MW 548.4, ALogP 8.24, HBA 3, HBD 2, PSA 49.69, QED 0.24
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2[nH]c1=O
InChIKey: QNIZDRTWRUDVEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 2178 nM (pChEMBL 5.659999847412109)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 355.4 nM (pChEMBL 6.449999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 329.9 nM (pChEMBL 6.480000019073486)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of C-terminal His-6-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) by luminescence assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 406.49, ALogP 5.8, HBA 2, HBD 3, PSA 68.88, QED 0.35
Compound (SMILES): Cc1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3cc(Br)ccc23)cc1
InChIKey: SRPBDXPQYUSWFL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of C-terminal His-6-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) by luminescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 409.28, ALogP 4.89, HBA 2, HBD 3, PSA 68.88, QED 0.45
Compound (SMILES): COc1cc2ccccc2c(Cc2c(-c3ccc(C)cc3)[nH][nH]c2=O)c1O
InChIKey: KAEMGFMCDSXJIH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of C-terminal His-6-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) by luminescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 360.41, ALogP 4.14, HBA 3, HBD 3, PSA 78.11, QED 0.51
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of C-terminal His-6-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) by luminescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 393.87, ALogP 4.99, HBA 3, HBD 3, PSA 81.77, QED 0.43
Compound (SMILES): Cc1ccc(-c2[nH]oc(=O)c2Cc2c(O)ccc3cc(Br)ccc23)cc1
InChIKey: AHRGKRKGUDCDSB-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 410.27, ALogP 5.16, HBA 3, HBD 2, PSA 66.23, QED 0.49
Compound (SMILES): CCNC(=O)c1noc2c1CN(Cc1cc(Cl)c(O)cc1O)CC2
InChIKey: QEUHHJSQQWEODS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.79, ALogP 2.05, HBA 6, HBD 3, PSA 98.83, QED 0.78
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCN4CCOCC4)c3C2)c(O)cc1O
InChIKey: GIQAPSWPNVRJGI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 458.52, ALogP 1.47, HBA 8, HBD 3, PSA 128.37, QED 0.59
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NC4CCCC4)c3C2)c(O)cc1O
InChIKey: AZOFIVJONBGOTQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 413.47, ALogP 3.08, HBA 6, HBD 3, PSA 115.9, QED 0.71
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCl)c3C2)c(O)cc1O
InChIKey: VVFOMJFVCQAVCD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 407.85, ALogP 2.38, HBA 6, HBD 3, PSA 115.9, QED 0.66
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O
InChIKey: MSHYQCFSRGHYAU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-FTC from Hsp90-alpha (unknown origin) after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 wild type EGFR domain (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 wild type EGFR domain (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 wild type EGFR domain (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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 4997 nM (pChEMBL 5.300000190734863)
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 wild type EGFR domain (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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 4286 nM (pChEMBL 5.369999885559082)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 5222 nM (pChEMBL 5.28000020980835)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 3399 nM (pChEMBL 5.46999979019165)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 6414 nM (pChEMBL 5.190000057220459)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 1792 nM (pChEMBL 5.75)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 1196 nM (pChEMBL 5.920000076293945)
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 wild type EGFR domain (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 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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
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 wild type EGFR domain (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 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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 wild type EGFR domain (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 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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 wild type EGFR domain (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 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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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 wild type EGFR domain (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 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 wild type EGFR domain (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 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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
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 wild type EGFR domain (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 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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 wild type EGFR domain (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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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 wild type EGFR domain (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 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 wild type EGFR domain (unknown origin) expressed in baculovirus expression system using Poly(Glu:Tyr)4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 2159 nM (pChEMBL 5.670000076293945)
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 wild type EGFR domain (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 503.99, ALogP 4.56, HBA 8, HBD 2, PSA 88.61, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)cc1
InChIKey: AHNMVSOGHAPBHJ-LJQANCHMSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Human coronavirus NL63
UniProt: P0C6U6
Assay: Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC release using Z-RLRGG-AMC as substrate by multimode plate reader analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 429.56, ALogP 4.89, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1
InChIKey: YQRGVYYHRJBSOR-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of human USP2 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)c(F)c2)CC1
InChIKey: JRZHRWVSDSAUTE-QGZVFWFLSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Human coronavirus NL63
UniProt: P0C6U6
Assay: Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC release using Z-RLRGG-AMC as substrate by multimode plate reader analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 408.49, ALogP 5.21, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
InChIKey: VTAUBQMDNJOEAK-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 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)NCc2cccnc2)CC1
InChIKey: JPQXHMKFPRZCRL-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6-His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 (1524 to 1883 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate pretreated for 30 mins followed by substrate addition measured for 1 hr by TR-FRET analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 373.5, ALogP 4.32, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): COc1cc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)ccn1
InChIKey: MMIABLSMKGWQKD-GOSISDBHSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Human coronavirus NL63
UniProt: P0C6U6
Assay: Inhibition of human coronavirus NL63 PLP2 (amino acids 1565 to 1894) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction of AMC release using Z-RLRGG-AMC as substrate by multimode plate reader analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 650.17, ALogP 7.47, HBA 7, HBD 4, PSA 128.62, QED 0.1