lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc(N2CCCC2)n1
InChIKey: AOEBFKZJGQPEOC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.44, ALogP 3.18, HBA 6, HBD 1, PSA 76.16, QED 0.77
Compound (SMILES): CC1CCCN(c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)C1
InChIKey: OQXUATNGMFCOAY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.49, ALogP 3.81, HBA 6, HBD 1, PSA 76.16, QED 0.73
Compound (SMILES): c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc(NC2COC2)n1
InChIKey: GTMPNCMMRRPDCA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 367.41, ALogP 2.39, HBA 7, HBD 2, PSA 94.18, QED 0.71
Compound (SMILES): c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc(N2CCC2)n1
InChIKey: FQIFZDTVZAMMFS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.41, ALogP 2.79, HBA 6, HBD 1, PSA 76.16, QED 0.78
Compound (SMILES): Cn1cc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)cn1
InChIKey: NKNGHCYXVMEURB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.42, ALogP 2.98, HBA 7, HBD 1, PSA 90.74, QED 0.59
Compound (SMILES): COc1nccc2[nH]nc(-c3ccnc(N4[C@@H]5CC[C@H]4COC5)c3)c12
InChIKey: CESUDVWCSKGNMX-BETUJISGSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.38, ALogP 2.4, HBA 6, HBD 1, PSA 76.16, QED 0.79
Compound (SMILES): COc1nccc2[nH]nc(-c3ccnc(N4C[C@@H]5C[C@H]4CO5)c3)c12
InChIKey: DWUPGKAYIVPVPH-RYUDHWBXSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 323.36, ALogP 2.01, HBA 6, HBD 1, PSA 76.16, QED 0.79
Compound (SMILES): COc1nccc2[nH]nc(-c3ccnc(N4CCCC4)c3)c12
InChIKey: ODMWSXDOBHECMQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 295.35, ALogP 2.63, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): COc1nccc2[nH]nc(-c3ccnc(-c4cnn(C)c4)c3)c12
InChIKey: GJSHWRYZSDDAEQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 306.33, ALogP 2.43, HBA 6, HBD 1, PSA 81.51, QED 0.63
Compound (SMILES): CC(C)n1cnc2ccc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)cc21
InChIKey: QDLHJQGMSWJFJZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.45, ALogP 4.11, HBA 6, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): c1cc2[nH]nc(-c3ccc4c(c3)ncn4C3COC3)c2c(OC2CCOCC2)n1
InChIKey: ZIYFZCUSEUPLSK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 391.43, ALogP 3.1, HBA 7, HBD 1, PSA 87.08, QED 0.58
Compound (SMILES): c1cc2[nH]nc(-c3ccc4ncn(C5COC5)c4c3)c2c(OC2CCOCC2)n1
InChIKey: PPVIIYWSFUTXKI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 391.43, ALogP 3.1, HBA 7, HBD 1, PSA 87.08, QED 0.58
Compound (SMILES): FC1(F)CC1Cn1cnc2ccc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)cc21
InChIKey: WIHZUKHTSFNNME-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.44, ALogP 4.19, HBA 6, HBD 1, PSA 77.85, QED 0.52
Compound (SMILES): c1cc2[nH]nc(-c3ccc4ncn(C5CCOC5)c4c3)c2c(OC2CCOCC2)n1
InChIKey: IITLXFNRMFLYLK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.46, ALogP 3.49, HBA 7, HBD 1, PSA 87.08, QED 0.56
Compound (SMILES): c1cc2[nH]nc(-c3ccc4c(c3)ncn4C3CCOC3)c2c(OC2CCOCC2)n1
InChIKey: QBLBCZVZRWHDOX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 405.46, ALogP 3.49, HBA 7, HBD 1, PSA 87.08, QED 0.56
Compound (SMILES): Clc1ccccc1C#Cc1[nH]nc2ccnc(OC3CCOCC3)c12
InChIKey: UVTZIRKHJSUHJX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.81, ALogP 3.57, HBA 4, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2[nH]nc3ccnc(OC4CCOCC4)c23)cc1)N1CCOCC1
InChIKey: JAHBIRWMGWGVNL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 408.46, ALogP 2.66, HBA 6, HBD 1, PSA 89.57, QED 0.71
Compound (SMILES): CN(C)C(=O)c1ccc(-c2[nH]nc3ccnc(OC4CCOCC4)c23)cc1F
InChIKey: JGIUZFYRGUHFGX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 384.41, ALogP 3.02, HBA 5, HBD 1, PSA 80.34, QED 0.75
Compound (SMILES): c1cc2[nH]nc(-c3ccc4cn[nH]c4c3)c2c(OC2CCOCC2)n1
InChIKey: BFSCWDPBXCIYBD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 335.37, ALogP 3.06, HBA 5, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): c1cc2[nH]nc(-c3ccc4nc[nH]c4c3)c2c(OC2CCOCC2)n1
InChIKey: MRLPCYZYUSUYDL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 335.37, ALogP 3.06, HBA 5, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): Cn1ncc2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccc21
InChIKey: MUJOMQBZYZPWNC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.39, ALogP 3.07, HBA 6, HBD 1, PSA 77.85, QED 0.61
Compound (SMILES): CC(C)n1cc2ccc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)cc2n1
InChIKey: BZDRSCMADJQMDY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 377.45, ALogP 4.11, HBA 6, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): Cn1cnc2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccc21
InChIKey: YYUFFJIXDBFBOB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 349.39, ALogP 3.07, HBA 6, HBD 1, PSA 77.85, QED 0.61
Compound (SMILES): c1cc2[nH]cc(-c3cnn([C@@H]4CCOC4)c3)c2c(OC2CCOCC2)n1
InChIKey: IHVVBOOGHQYYMM-CQSZACIVSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.41, ALogP 2.95, HBA 6, HBD 1, PSA 74.19, QED 0.78
Compound (SMILES): c1cc2[nH]nc(-c3cnn([C@H]4CCOC4)c3)c2c(OC2CCOCC2)n1
InChIKey: SOJQRAOMVSSHID-ZDUSSCGKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.4, ALogP 2.34, HBA 7, HBD 1, PSA 87.08, QED 0.77
Compound (SMILES): Cc1[nH]nc2cc(C3CC3)nc(OC3CCCCC3)c12
InChIKey: KZBHZCNVUKINKW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 271.36, ALogP 3.86, HBA 3, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): c1ccc2ncc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)cc2c1
InChIKey: ILKGCGFSZUPJJD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.39, ALogP 3.73, HBA 5, HBD 1, PSA 72.92, QED 0.61
Compound (SMILES): N#CCc1cccc(-c2[nH]nc3ccnc(OC4CCOCC4)c23)c1
InChIKey: AIMAQYTWZKKMLR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 334.38, ALogP 3.25, HBA 5, HBD 1, PSA 83.82, QED 0.79
Compound (SMILES): CN(C)c1cccc(-c2[nH]nc3ccnc(OC4CCOCC4)c23)c1
InChIKey: FICHADDIVQAUPA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.41, ALogP 3.25, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): CC(C)NC(=O)c1cccc(-c2[nH]nc3ccnc(OC4CCOCC4)c23)c1
InChIKey: VMIQSCOZFCODSP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 380.45, ALogP 3.32, HBA 5, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2[nH]nc3ccnc(OC4CCOCC4)c23)c1
InChIKey: LUJFKFPJDIZRFN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.43, ALogP 3.07, HBA 5, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): N#Cc1cncc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)c1
InChIKey: XORDYLUZDUHATO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 321.34, ALogP 2.45, HBA 6, HBD 1, PSA 96.71, QED 0.8
Compound (SMILES): c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)c2cc[nH]c2c1
InChIKey: YFPQLFJPEVEYOZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 334.38, ALogP 3.66, HBA 4, HBD 2, PSA 75.82, QED 0.6
Compound (SMILES): c1cc(CN2CCOCC2)cc(-c2[nH]nc3ccnc(OC4CCOCC4)c23)c1
InChIKey: IFGKQZUPPRJIAZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 394.48, ALogP 3.01, HBA 6, HBD 1, PSA 72.5, QED 0.72
Compound (SMILES): COc1cc(Nc2[nH]nc3ccnc(OC4CCOCC4)c23)ccn1
InChIKey: XUUPOTUMBPUGKO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.37, ALogP 2.66, HBA 7, HBD 2, PSA 94.18, QED 0.74
Compound (SMILES): c1cc(Nc2[nH]nc3ccnc(OC4CCOCC4)c23)ccn1
InChIKey: COODSPVYQINDHE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 311.35, ALogP 2.65, HBA 6, HBD 2, PSA 84.95, QED 0.77
Compound (SMILES): CC(C)n1cc(Nc2[nH]nc3ccnc(OC4CCOCC4)c23)cn1
InChIKey: WTRXTWGMIMZCTO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 342.4, ALogP 3.04, HBA 7, HBD 2, PSA 89.88, QED 0.74
Compound (SMILES): CS(=O)(=O)c1cccc(-c2[nH]nc3ccnc(OC4CCOCC4)c23)c1
InChIKey: PEWPXHGTLLCHSU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.43, ALogP 2.59, HBA 6, HBD 1, PSA 94.17, QED 0.76
Compound (SMILES): COc1nccc2n[nH]c(-c3cccc(S(C)(=O)=O)c3)c12
InChIKey: GZNCTDNMFYHGSZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 303.34, ALogP 2.04, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CC(C)c1nc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)n[nH]1
InChIKey: AUXQFFMCGGOSJT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) by cell based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 327.39, ALogP 2.46, HBA 6, HBD 3, PSA 104.4, QED 0.68
Compound (SMILES): CNC(=O)c1cccc(-c2[nH]nc3cc(C)nc(OC4CCOCC4)c23)c1
InChIKey: XZFRQKCRCWTJFK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 366.42, ALogP 2.85, HBA 5, HBD 2, PSA 89.13, QED 0.74
Compound (SMILES): Cc1cc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c(OC2CCOCC2)n1
InChIKey: RBHXAAPOZNMAMC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 395.46, ALogP 2.72, HBA 7, HBD 1, PSA 85.39, QED 0.73
Compound (SMILES): COc1nccc2n[nH]c(-c3ccc(S(C)(=O)=O)cc3)c12
InChIKey: HDOKXZSOMQIRPE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.34, ALogP 2.04, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): N#Cc1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)ccn1
InChIKey: POJKJYDAHSMCGW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.34, ALogP 2.45, HBA 6, HBD 1, PSA 96.71, QED 0.8
Compound (SMILES): Cn1cccc(Nc2n[nH]c3ccnc(OC4CCOCC4)c23)c1=O
InChIKey: NDCINVDYIZBLBH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 341.37, ALogP 1.96, HBA 7, HBD 2, PSA 94.06, QED 0.75
Compound (SMILES): CC(Oc1nccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c12)C(F)(F)F
InChIKey: VZXASDIAEPBUEJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.37, ALogP 3.19, HBA 6, HBD 1, PSA 76.16, QED 0.73
Compound (SMILES): COCCOc1nccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c12
InChIKey: DCNUUEDJBZHGAW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.4, ALogP 1.88, HBA 7, HBD 1, PSA 85.39, QED 0.68
Compound (SMILES): O=C1OCCN1CCOc1nccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c12
InChIKey: DRNZPGUDHJSOOO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 410.43, ALogP 1.69, HBA 8, HBD 1, PSA 105.7, QED 0.65
Compound (SMILES): CC(C)n1cc(-c2n[nH]c3ccnc(OCCN4CCOC4=O)c23)cn1
InChIKey: FAHGGBFEZLSVKM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 356.39, ALogP 2.23, HBA 7, HBD 1, PSA 98.16, QED 0.73
Compound (SMILES): COc1nccc2[nH]nc(-c3cnn(C4CCOCC4)c3)c12
InChIKey: OXGWXBLFISGBTC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 299.33, ALogP 2.18, HBA 6, HBD 1, PSA 77.85, QED 0.8
Compound (SMILES): COC(=O)c1[nH]nc2ccnc(NC3CCOCC3)c12
InChIKey: NOOPYGWGFGEZOE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 276.3, ALogP 1.34, HBA 6, HBD 2, PSA 89.13, QED 0.82
Compound (SMILES): c1cc2[nH]nc(-c3cnn(C4CCOCC4)c3)c2c(OC2CCOCC2)n1
InChIKey: NKLZILGCSPZPJM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.43, ALogP 2.73, HBA 7, HBD 1, PSA 87.08, QED 0.76
Compound (SMILES): Cc1[nH]nc2ccnc(NC3CCOCC3)c12
InChIKey: JMNUYENPXPLSBU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) by cell based assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 232.29, ALogP 1.86, HBA 4, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): c1cc(-c2n[nH]c3ccnc(OC4CCOC4)c23)cc(N2CCOCC2)n1
InChIKey: FWWBSUYOVKSDAU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 367.41, ALogP 2.02, HBA 7, HBD 1, PSA 85.39, QED 0.75
Compound (SMILES): CCCCc1c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OCC(C)(C)O)CC2)c2ncnn12
InChIKey: LXXPRMLBRPJLIY-RQNOJGIXSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 614.73, ALogP 5.08, HBA 10, HBD 2, PSA 136.11, QED 0.21
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCC(OCCOC)CC2)c2ncnn12
InChIKey: BKVGOHZLYUMTQR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 584.68, ALogP 4.59, HBA 10, HBD 1, PSA 129.54, QED 0.22
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)c(C)c2)c(=O)n(C2CCC(OCC(C)(C)O)CC2)c2nc(C)nn12
InChIKey: KLXVVRHFJMDUDX-UHFFFAOYSA-N
Target: Acetyl-coenzyme A transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00400
Assay: Binding Assay: The binding assay was performed using 22.5 pM [125I]-angiotensin II [manufactured by PerkinElmer, USA] (9 μg) in the presence of AT1 membrane and test compound.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 626.76, ALogP 5.33, HBA 10, HBD 2, PSA 140.54, QED 0.21
Compound (SMILES): COc1cc(C2CCN(C(=O)CN(C)C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: WDSNTGJGKMCZDG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 615.2, ALogP 5.38, HBA 9, HBD 2, PSA 116.76, QED 0.31
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(F)F)n2)c(OC(C)C)cc1C1CCN(C(=O)CN(C)C)CC1
InChIKey: PTNYZZHTIARFIT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 651.18, ALogP 5.98, HBA 9, HBD 2, PSA 116.76, QED 0.26
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C[C@@H](O)C(F)(F)F)CC1
InChIKey: KLVHMGYISDAIRN-MUUNZHRXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 670.2, ALogP 7, HBA 9, HBD 3, PSA 116.68, QED 0.2
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C[C@H](O)C(F)(F)F)CC1
InChIKey: KLVHMGYISDAIRN-NDEPHWFRSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 670.2, ALogP 7, HBA 9, HBD 3, PSA 116.68, QED 0.2
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)[C@@H]2CCCN2)CC1
InChIKey: YEXFVLALHJYYJX-MHZLTWQESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 655.26, ALogP 6.35, HBA 9, HBD 3, PSA 125.55, QED 0.23
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(F)F)n2)c(OC(C)C)cc1C1CCN(C(=O)[C@@H]2CCCN2)CC1
InChIKey: NCSKMTZNHAGRSD-DEOSSOPVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 663.19, ALogP 6.17, HBA 9, HBD 3, PSA 125.55, QED 0.23
Compound (SMILES): CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCN(C(=O)CN(C)C)CC1)C2
InChIKey: NMOIPXYFJUUAQM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 684.26, ALogP 5.09, HBA 10, HBD 2, PSA 137.07, QED 0.28
Compound (SMILES): CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C3CCCCC3)n1)C(=O)N(C1CCN(C(=O)CN(C)C)CC1)C2
InChIKey: WOFWLHOOEQSCKY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 724.33, ALogP 6.02, HBA 10, HBD 2, PSA 137.07, QED 0.24
Compound (SMILES): CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C3CCC3)n1)C(=O)N(C1CCN(C(=O)CN(C)C)CC1)C2
InChIKey: VRSBBOUWXNVSKO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 696.27, ALogP 5.24, HBA 10, HBD 2, PSA 137.07, QED 0.27
Compound (SMILES): CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCN(C(=O)[C@@H]3CCCN3)CC1)C2
InChIKey: FJZXXTRWQRVEFX-MHZLTWQESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 696.27, ALogP 5.29, HBA 10, HBD 3, PSA 145.86, QED 0.26
Compound (SMILES): CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCN(C(=O)C3CCCN3C)CC1)C2
InChIKey: OXHQSLVSULVZQB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 710.3, ALogP 5.63, HBA 10, HBD 2, PSA 137.07, QED 0.27
Compound (SMILES): CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCN(C(=O)[C@@H]3CCCN3C)CC1)C2
InChIKey: OXHQSLVSULVZQB-LJAQVGFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 710.3, ALogP 5.63, HBA 10, HBD 2, PSA 137.07, QED 0.27
Compound (SMILES): CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCN(C(=O)C3CNC3)CC1)C2
InChIKey: MRULZHINUDBMLR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 682.25, ALogP 4.75, HBA 10, HBD 3, PSA 145.86, QED 0.27
Compound (SMILES): CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCN(C(=O)C3CN(C)C3)CC1)C2
InChIKey: PKNIWALQPVKUCD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 696.27, ALogP 5.09, HBA 10, HBD 2, PSA 137.07, QED 0.3
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CN(C(=O)CN(C)C)C1)C2
InChIKey: ZJYZBFPKYNFAFF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 628.16, ALogP 3.54, HBA 10, HBD 2, PSA 137.07, QED 0.34
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CN(C(=O)[C@@H]3CCCN3)C1)C2
InChIKey: BPJGCCUERFHLOJ-QHCPKHFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 640.17, ALogP 3.73, HBA 10, HBD 3, PSA 145.86, QED 0.32
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CN(C(=O)[C@@H]3CCCN3C)C1)C2
InChIKey: LSNNXCASBUIHMF-VWLOTQADSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 654.19, ALogP 4.07, HBA 10, HBD 2, PSA 137.07, QED 0.35
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c[nH]nc3n2)c(OC(C)C)cc1C1CCN(C(=O)CN(C)C)CC1
InChIKey: FOMYVRDUCXUXCK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 648.83, ALogP 5.39, HBA 10, HBD 3, PSA 145.44, QED 0.19
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c[nH]nc3n2)c(OC(C)C)cc1C1CCN(C[C@@H](O)C(F)(F)F)CC1
InChIKey: ONNXBOWOUKAJBU-MUUNZHRXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 675.78, ALogP 6.22, HBA 10, HBD 4, PSA 145.36, QED 0.14
Compound (SMILES): COc1cc(C2CCN(C[C@H](O)C(F)(F)F)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c[nH]nc2n1
InChIKey: ADMNEDYHMZNODW-SANMLTNESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 647.72, ALogP 5.44, HBA 10, HBD 4, PSA 145.36, QED 0.18
Compound (SMILES): COc1cc(C2CCN(C(=O)CN(C)C)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
InChIKey: GYXXGIPIJJDTSD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 634.81, ALogP 4.92, HBA 10, HBD 3, PSA 145.44, QED 0.22
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C(=O)CN(C)C)CC1
InChIKey: RSVWOZLWVMLSBI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 662.86, ALogP 5.69, HBA 10, HBD 3, PSA 145.44, QED 0.18
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C(=O)Cn2cccn2)CC1
InChIKey: XKKLUEWJJDRKER-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 685.85, ALogP 6.03, HBA 11, HBD 3, PSA 160.02, QED 0.15
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C(=O)Cn2ccnc2)CC1
InChIKey: QTTDNMSUFVRJHP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 685.85, ALogP 6.03, HBA 11, HBD 3, PSA 160.02, QED 0.15
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C(=O)CN2CCOCC2)CC1
InChIKey: CLJAUOWPWJZSJZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 704.9, ALogP 5.46, HBA 11, HBD 3, PSA 154.67, QED 0.18
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C(=O)C2CCNCC2)CC1
InChIKey: DDLPYTYQTBPWNR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 688.9, ALogP 6.13, HBA 10, HBD 4, PSA 154.23, QED 0.15
Compound (SMILES): Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)n[nH]c3c2)c(OC(C)C)cc1C1CCNCC1
InChIKey: BPJUCNWOCKWARO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 575.78, ALogP 7.1, HBA 7, HBD 4, PSA 108.14, QED 0.17
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: AFTBNZZMNUUEFO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 591.78, ALogP 6.24, HBA 9, HBD 3, PSA 125.13, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(CC(N)=O)CC1
InChIKey: OPQBNVZCTRGBOG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 634.81, ALogP 5.09, HBA 10, HBD 4, PSA 168.22, QED 0.17
Compound (SMILES): CNC(=O)CN1CCC(c2cc(OC(C)C)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4c(C)[nH]nc4n3)cc2C)CC1
InChIKey: LVVWMSJGQCRQKQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 648.83, ALogP 5.35, HBA 10, HBD 4, PSA 154.23, QED 0.17
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(CCO)CC1
InChIKey: WSOXZJWNQRWHCO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 621.81, ALogP 5.6, HBA 10, HBD 4, PSA 145.36, QED 0.17
Compound (SMILES): COCCN1CCC(c2cc(OC(C)C)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4c(C)[nH]nc4n3)cc2C)CC1
InChIKey: DLDMHQKDHQEYNJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 635.83, ALogP 6.25, HBA 10, HBD 3, PSA 134.36, QED 0.16