lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DT37
Assay: Binding constant for DMPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Binding constant for DRAK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Glycine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P41250
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(E746-A750del) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04899
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719C) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(G719S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-E749del, A750P) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MKNK2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-S752del, P753S) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: GTP-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZE4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreas alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by DNS reagent based colorimetric assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding constant for EGFR(L747-T751del,Sins) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Non-competitive inhibition of porcine pancreas alpha-amylase
Measurement: Ki = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Ankyrin repeat and protein kinase domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFD2
Assay: Binding constant for ANKK1 kinase domain
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of hog pancreatic alpha-amylase using soluble starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: IC50 = 24680 nM (pChEMBL 4.610000133514404)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding constant for ARK5 kinase domain
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Putative heat shock protein HSP 90-beta 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q58FF8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding constant for PDGFRA kinase domain
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Isoleucine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSE4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22D
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding constant for PDGFRB kinase domain
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase ICK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPZ9
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2B
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Binding constant for PHKG2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK4
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding constant for PIK3CA(E545K) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA4
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding constant for PIM1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 22570 nM (pChEMBL 4.650000095367432)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Binding constant for PIM2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase using starch as substrate pre-incubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based analysis
Measurement: IC50 = 32630 nM (pChEMBL 4.489999771118164)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Binding constant for PIM3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase preincubated for 10 mins followed by p-nitrophenyl-alpha-D glucopyranoside addition and measured after 30 mins by absorbance based analysis
Measurement: IC50 = 25410 nM (pChEMBL 4.590000152587891)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCG
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Binding constant for PKAC-alpha kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding constant for MAP4K1 kinase domain
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2B
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Binding constant for MAP4K3 kinase domain
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase maltase using maltose as substrate preincubated for 10 mins prior substrate addition measured after 40 mins by spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding constant for AURKA kinase domain
Measurement: Kd = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding constant for AURKB kinase domain
Measurement: Kd = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha amylase using starch as substrate by Bernfeld method
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MELK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding constant for AXL kinase domain
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured after 30 mins
Measurement: IC50 = 38250 nM (pChEMBL 4.420000076293945)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Binding constant for BIKE kinase domain
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl-alpha-d-glucopyranoside as substrate incubated for 10 mins prior to substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Binding constant for BLK kinase domain
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46