lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3nccs3)cc2n1Cc1ncco1
InChIKey: KTPJBMWHQJSBFS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 508.55, ALogP 6.26, HBA 7, HBD 1, PSA 82.18, QED 0.27
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3ncc(Br)s3)cc2n1Cc1ncco1
InChIKey: YQQUCRHOWBXFNJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 587.45, ALogP 7.02, HBA 7, HBD 1, PSA 82.18, QED 0.21
Compound (SMILES): Cc1cc(Cn2c(C(C)C)c(C(=O)NCc3ccc(F)c(F)c3)c3ccc(O)cc32)no1
InChIKey: KEOHGDDKKQXTDS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 439.46, ALogP 5.02, HBA 5, HBD 2, PSA 80.29, QED 0.44
Compound (SMILES): Cc1cc(Cn2c(C(C)C)c(C(=O)NCc3ccc(F)c(F)c3)c3ccc(OC4CCCC4)cc32)no1
InChIKey: HLHNKWBWXOSVQW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 507.58, ALogP 6.64, HBA 5, HBD 1, PSA 69.29, QED 0.29
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3ccccn3)cc2n1Cc1ccccn1
InChIKey: DVDVTMHNBDQCSS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 512.56, ALogP 6.6, HBA 5, HBD 1, PSA 69.04, QED 0.25
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3cccnc3)cc2n1Cc1ccccn1
InChIKey: NUGHSUBEQHLYPQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 512.56, ALogP 6.6, HBA 5, HBD 1, PSA 69.04, QED 0.25
Compound (SMILES): CCOC(=O)Cn1c(C(C)C)c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCC3)cc21
InChIKey: YJUJKPYQPPVPEE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 498.57, ALogP 5.86, HBA 5, HBD 1, PSA 69.56, QED 0.38
Compound (SMILES): COC(=O)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC(C)C)cc2n1Cc1ccccn1
InChIKey: HZHLZIOLDTVIBJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 493.51, ALogP 4.87, HBA 6, HBD 1, PSA 82.45, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: VZSJMRWWPNKVNW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.52, ALogP 5.81, HBA 4, HBD 1, PSA 60.33, QED 0.34
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C(=O)O)cc2n1Cc1ccccc1
InChIKey: AGBWBDTYFZRHNJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.5, ALogP 5.72, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C(=O)N3CCCC3)cc2n1Cc1ccccc1
InChIKey: GRJKBYSGBOXXQH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.6, ALogP 6.26, HBA 3, HBD 1, PSA 54.34, QED 0.32
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C(=O)N(C)C)cc2n1Cc1ccccc1
InChIKey: FHFWDYJFFGDQGH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 489.57, ALogP 5.72, HBA 3, HBD 1, PSA 54.34, QED 0.36
Compound (SMILES): CC(C)NC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: HHCTULVUUULAEI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 503.59, ALogP 6.16, HBA 3, HBD 2, PSA 63.13, QED 0.3
Compound (SMILES): CCNC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: AWDNYSSLNNWAGU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 489.57, ALogP 5.77, HBA 3, HBD 2, PSA 63.13, QED 0.33
Compound (SMILES): CCCNC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: AZFBFWKEVAJEIS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 503.59, ALogP 6.16, HBA 3, HBD 2, PSA 63.13, QED 0.29
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(CN3CCCC3)cc2n1Cc1ccccc1
InChIKey: WUEUDGAREIYORK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 501.62, ALogP 6.62, HBA 3, HBD 1, PSA 37.27, QED 0.29
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(CN(C)C)cc2n1Cc1ccccc1
InChIKey: YMJCUWOSTDBRTP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 475.58, ALogP 6.08, HBA 3, HBD 1, PSA 37.27, QED 0.34
Compound (SMILES): CC(C)NCc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: RCTSPTAWJPQXBC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 489.61, ALogP 6.52, HBA 3, HBD 2, PSA 46.06, QED 0.28
Compound (SMILES): CCNCc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: BMHUZVYHYOPYGO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.58, ALogP 6.13, HBA 3, HBD 2, PSA 46.06, QED 0.31
Compound (SMILES): CCCNCc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: UQVJSIUIEDKACR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 489.61, ALogP 6.52, HBA 3, HBD 2, PSA 46.06, QED 0.25
Compound (SMILES): CC(C)COC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: DIAQNNZCWOYVKI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 518.6, ALogP 6.83, HBA 4, HBD 1, PSA 60.33, QED 0.25
Compound (SMILES): CCCCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: URHAVMFSKVIAHW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.6, ALogP 6.98, HBA 4, HBD 1, PSA 60.33, QED 0.18
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(OC3CCCO3)cc2n1Cc1ccccn1
InChIKey: JRJBOLSEOCPRQL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 505.57, ALogP 5.93, HBA 5, HBD 1, PSA 65.38, QED 0.32
Compound (SMILES): CO/N=C/c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: SPAKKECKAWVXOO-KPGMTVGESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.54, ALogP 6, HBA 4, HBD 1, PSA 55.62, QED 0.25
Compound (SMILES): CC(C)CO/N=C/c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: HVOHAFXVOBZERA-XJECJHNESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 517.62, ALogP 7.03, HBA 4, HBD 1, PSA 55.62, QED 0.18
Compound (SMILES): CC(C)c1c(C(=O)NCc2cccnc2)c2ccc(OC3CCCC3)cc2n1Cc1ccccn1
InChIKey: BTKRQSDREBCPKT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 468.6, ALogP 5.85, HBA 5, HBD 1, PSA 69.04, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc2c(C(=O)NCc3ccccc3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: LRHLNSUNPZAGAS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.57, ALogP 5.92, HBA 4, HBD 1, PSA 60.33, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc2c(C(=O)NCc3cccnc3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: NEOCTJZQSZWBKF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 455.56, ALogP 5.31, HBA 5, HBD 1, PSA 73.22, QED 0.37
Compound (SMILES): CCO/N=C/c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: DXMYMFOXAXBUGF-ATZGPIRCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 489.57, ALogP 6.39, HBA 4, HBD 1, PSA 55.62, QED 0.22
Compound (SMILES): CCCOc1ccc2c(C(=O)NCc3cccnc3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: BXIVCMREDQWAMF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.56, ALogP 5.32, HBA 5, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): CC(C)COc1ccc2c(C(=O)NCc3cccnc3)c(C(C)C)n(Cc3ccccn3)c2c1
InChIKey: NZVVYOPPWJLICH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 456.59, ALogP 5.57, HBA 5, HBD 1, PSA 69.04, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc2c(C(=O)NCc3cccc(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: YFTMWUUYTGRVEV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.56, ALogP 6.06, HBA 4, HBD 1, PSA 60.33, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc2c(C(=O)NCc3ccc(F)cc3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: NNUNZYOAUZQSBX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 472.56, ALogP 6.06, HBA 4, HBD 1, PSA 60.33, QED 0.32
Compound (SMILES): CC(C)OC(=O)c1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: CWZUIWKKIBUXNZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition Assay: Inhibition assay using sphingosine-1-phosphate receptor 3.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 504.58, ALogP 6.59, HBA 4, HBD 1, PSA 60.33, QED 0.28
Compound (SMILES): c1cncc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)c1
InChIKey: FWYWQFBJVLMBAM-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 373.42, ALogP 3.64, HBA 6, HBD 1, PSA 85.81, QED 0.59
Compound (SMILES): c1cc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)ccn1
InChIKey: CLWMUUVKZLAWFR-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 373.42, ALogP 3.64, HBA 6, HBD 1, PSA 85.81, QED 0.59
Compound (SMILES): c1ncc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)cn1
InChIKey: CBJYLPPVNIUKCN-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 374.4, ALogP 3.03, HBA 7, HBD 1, PSA 98.7, QED 0.59
Compound (SMILES): N#Cc1cccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)c1
InChIKey: JBNXIQADBXRVNN-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 397.44, ALogP 4.12, HBA 6, HBD 1, PSA 96.71, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)cc1
InChIKey: PKDOUSRPYACAFN-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.44, ALogP 4.12, HBA 6, HBD 1, PSA 96.71, QED 0.56
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)c1
InChIKey: MQEXLVJBIGJVMW-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.51, ALogP 3.95, HBA 6, HBD 1, PSA 93.23, QED 0.5
Compound (SMILES): c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc(-c2cn[nH]c2)n1
InChIKey: NGKZEHUBRCMYIH-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 362.39, ALogP 2.97, HBA 6, HBD 2, PSA 101.6, QED 0.58
Compound (SMILES): CC(=O)Nc1ccccc1-c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)ccn1
InChIKey: NMWJRKBNCLVURD-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 429.48, ALogP 4.2, HBA 6, HBD 2, PSA 102.02, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)cn1
InChIKey: XTNLDCMODKTAKI-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 430.47, ALogP 3.6, HBA 7, HBD 2, PSA 114.91, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)c1
InChIKey: GAPJEXXXNXCKDE-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 429.48, ALogP 4.2, HBA 6, HBD 2, PSA 102.02, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)cc1
InChIKey: CSENHTRXXUBTOU-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.48, ALogP 4.2, HBA 6, HBD 2, PSA 102.02, QED 0.49
Compound (SMILES): CNC(=O)c1cccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)c1
InChIKey: PKMCULOMBDLTNV-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.48, ALogP 3.6, HBA 6, HBD 2, PSA 102.02, QED 0.5
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)cc1
InChIKey: ZRAYOUNWZAERQD-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 443.51, ALogP 3.95, HBA 6, HBD 1, PSA 93.23, QED 0.5
Compound (SMILES): CCn1cc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)cn1
InChIKey: XHBUJGSFUBHTTJ-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 390.45, ALogP 3.46, HBA 7, HBD 1, PSA 90.74, QED 0.56
Compound (SMILES): CC(C)Oc1nccc2[nH]nc(-c3cc(C(=O)N4CCCC4)n(C(C)C)c3)c12
InChIKey: LKSXHPJWGLAORP-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 381.48, ALogP 4.03, HBA 5, HBD 1, PSA 76.04, QED 0.72
Compound (SMILES): CC(C)n1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc1C(=O)N1CCC1
InChIKey: OAKOTJHFJDTBMA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.49, ALogP 3.41, HBA 6, HBD 1, PSA 85.27, QED 0.7
Compound (SMILES): CC(C)Oc1nccc2[nH]nc(-c3ccnc(C(=O)N4C[C@@H]5C[C@H]4CO5)c3)c12
InChIKey: RROVYAUZQJOFIR-KBPBESRZSA-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 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 379.42, ALogP 2.42, HBA 6, HBD 1, PSA 93.23, QED 0.75
Compound (SMILES): O=C(c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)ccn1)N1CCCC1
InChIKey: YOEALSSSMBNFOP-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 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.45, ALogP 2.81, HBA 6, HBD 1, PSA 93.23, QED 0.73
Compound (SMILES): CC(C)n1cc(-c2n[nH]c3ccnc(OC4CCOC4)c23)cn1
InChIKey: UEBUDJGQCMCAIR-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 313.36, ALogP 2.57, HBA 6, HBD 1, PSA 77.85, QED 0.8
Compound (SMILES): COc1nccc2[nH]nc(-c3cnn(C4CCOC4)c3)c12
InChIKey: ODMNOIOQVHSRHT-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 285.31, ALogP 1.79, HBA 6, HBD 1, PSA 77.85, QED 0.79
Compound (SMILES): CNC(=O)c1cccc(-c2[nH]nc3cc(C)nc(OC)c23)c1
InChIKey: MBCYZFPHWNCLGH-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 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.33, ALogP 2.3, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): COc1nccc2[nH]nc(-c3ccnc(N4C[C@@H](C)O[C@@H](C)C4)c3)c12
InChIKey: VNIPCJNXCLFSQS-TXEJJXNPSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 339.4, ALogP 2.64, HBA 6, HBD 1, PSA 76.16, QED 0.79
Compound (SMILES): CC(C)Oc1nccc2[nH]nc(-c3cc(C(=O)N4CCOCC4)n(C(C)C)c3)c12
InChIKey: XWXWRUUUWSOEEC-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 397.48, ALogP 3.27, HBA 6, HBD 1, PSA 85.27, QED 0.71
Compound (SMILES): CN1CCc2c(-c3n[nH]c4ccnc(OC5CCOCC5)c34)cccc21
InChIKey: XBAOURRPFQXJFT-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 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.42, ALogP 3.18, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): CNC(=O)c1cccc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)c1
InChIKey: GKCFJUMKWXRTAL-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 352.39, ALogP 2.54, HBA 5, HBD 2, PSA 89.13, QED 0.75
Compound (SMILES): O=C(Cn1c(=O)n(-c2nccs2)c2ccccc21)Nc1ccc2c(c1)CC1(C2)N=C(c2ccccc2)NC1=O
InChIKey: OYLRKUYFUWIGPJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Recombinant Receptor Binding Assay: Recombinant receptor binding assay using human CL receptor/RAMP1 (CGRP).
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.6, ALogP 3.3, HBA 8, HBD 2, PSA 110.38, QED 0.36
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)CC1(C2)N=C(c2ccccn2)NC1=O
InChIKey: NYEMFPGZLJJDBQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Recombinant Receptor Binding Assay: Recombinant receptor binding assay using human CL receptor/RAMP1 (CGRP).
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 529.56, ALogP 2.63, HBA 8, HBD 2, PSA 123.27, QED 0.36
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)CC1(C2)N=C(C2CC2)NC1=O
InChIKey: XJYIIRLHZXXSAJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Recombinant Receptor Binding Assay: Recombinant receptor binding assay using human CL receptor/RAMP1 (CGRP).
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 492.54, ALogP 2.6, HBA 7, HBD 2, PSA 110.38, QED 0.45
Compound (SMILES): CCCC1=NC2(Cc3ccc(NC(=O)Cn4c(=O)n(-c5ccccn5)c5ccccc54)cc3C2)C(=O)N1
InChIKey: NOFGLCLJOHMZSS-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Recombinant Receptor Binding Assay: Recombinant receptor binding assay using human CL receptor/RAMP1 (CGRP).
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 494.56, ALogP 2.99, HBA 7, HBD 2, PSA 110.38, QED 0.43
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)CC1(C2)N=C(c2cnccn2)NC1=O
InChIKey: NKGXWOQLVXJNHR-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Recombinant Receptor Binding Assay: Recombinant receptor binding assay using human CL receptor/RAMP1 (CGRP).
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 530.55, ALogP 2.03, HBA 9, HBD 2, PSA 136.16, QED 0.36
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)CC1(C2)N=C(c2ccccc2)NC1=O
InChIKey: QMSWPVCQRDSDCZ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Recombinant Receptor Binding Assay: Recombinant receptor binding assay using human CL receptor/RAMP1 (CGRP).
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 528.57, ALogP 3.24, HBA 7, HBD 2, PSA 110.38, QED 0.36
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)CC1(C2)N=C(c2cccnc2)NC1=O
InChIKey: NUCMLSBPZAAMPG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Recombinant Receptor Binding Assay: Recombinant receptor binding assay using human CL receptor/RAMP1 (CGRP).
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 529.56, ALogP 2.63, HBA 8, HBD 2, PSA 123.27, QED 0.36
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)CC1(C2)N=C(c2ccncc2)NC1=O
InChIKey: PQQHVSSSKWJTCD-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Recombinant Receptor Binding Assay: Recombinant receptor binding assay using human CL receptor/RAMP1 (CGRP).
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 529.56, ALogP 2.63, HBA 8, HBD 2, PSA 123.27, QED 0.36
Compound (SMILES): O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)CC1(C2)N=C(c2ccccc2)NC1=O
InChIKey: JBMWLVNTMXBRFG-GFDSEFBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Recombinant Receptor Binding Assay: Recombinant receptor binding assay using human CL receptor/RAMP1 (CGRP).
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 583.64, ALogP 3.8, HBA 5, HBD 3, PSA 102.9, QED 0.43
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2c(c1)CC1(C2)N=C(c2ccccc2)NC1=O
InChIKey: ZNURWERVOVVQIR-TXEYEHERSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Recombinant Receptor Binding Assay: Recombinant receptor binding assay using human CL receptor/RAMP1 (CGRP).
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 597.67, ALogP 3.98, HBA 5, HBD 3, PSA 102.9, QED 0.41
Compound (SMILES): CN[C@@H]1C[C@@H](C(=O)N2CCC(c3nc(C)nn3-c3ccc(Cl)c(C)c3)CC2)[C@H](c2ccc(F)cc2F)C1
InChIKey: BMPQGLOKVFESSV-NKKJXINNSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds against PRCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PRCP inhibitor test compounds.
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 528.05, ALogP 5.3, HBA 5, HBD 1, PSA 63.05, QED 0.49
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@H](N(C)CCC(F)(F)F)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: DCPHWMWWDPFCSD-AYRHNUGRSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds against PRCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PRCP inhibitor test compounds.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 624.1, ALogP 6.97, HBA 5, HBD 0, PSA 54.26, QED 0.27
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3CC(N4CCC(F)(F)C4)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: YDDWJIZGOLMUPS-MIGGUSAYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds against PRCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PRCP inhibitor test compounds.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 604.09, ALogP 6.43, HBA 5, HBD 0, PSA 54.26, QED 0.32
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
InChIKey: RXAYLQORAOLTTD-BKQYKDOASA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds against PRCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PRCP inhibitor test compounds.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 601.11, ALogP 6.24, HBA 5, HBD 0, PSA 50.6, QED 0.35
Compound (SMILES): Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: XMOICBGWKUUJPT-BBANNHEPSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Enzyme Activity Assay: The potency of compounds against PRCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PRCP inhibitor test compounds.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 575.53, ALogP 6.99, HBA 4, HBD 0, PSA 41.37, QED 0.33
Compound (SMILES): CC(C)(O)c1cccn2c(-c3ccnc(N[C@H]4CC[C@H](CS(C)(=O)=O)CC4)n3)cnc12
InChIKey: MTPPQOCLOFVWAC-WKILWMFISA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 294.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 443.57, ALogP 3.03, HBA 8, HBD 2, PSA 109.48, QED 0.6
Compound (SMILES): CC(C)(O)c1cccn2c(-c3ccnc(N[C@H]4CC[C@H](C(=O)N5CCC(O)CC5)CC4)n3)cnc12
InChIKey: ROPJVVHMYTYFKS-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 369.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 478.6, ALogP 2.97, HBA 8, HBD 3, PSA 115.88, QED 0.52
Compound (SMILES): CC(C)(O)c1cccn2c(-c3ccnc(N[C@H]4CC[C@H](NS(C)(=O)=O)CC4)n3)cnc12
InChIKey: HPUGNNRLFGUJDY-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 123.3 nM (pChEMBL 6.909999847412109)
Descriptors: MW 444.56, ALogP 2.29, HBA 8, HBD 3, PSA 121.51, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-c3cnc4c(C(C)(C)O)cccn34)n2)CC1
InChIKey: SVKHFNLSMGXWOU-WKILWMFISA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 123.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 473.6, ALogP 2.14, HBA 8, HBD 3, PSA 124.75, QED 0.48
Compound (SMILES): CS(=O)(=O)CCCOc1cccn2c(-c3ccnc(N[C@H]4CC[C@H](C(=O)N5CCC(O)CC5)CC4)n3)cnc12
InChIKey: LZXLRJRSBFKIPI-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 556.69, ALogP 2.56, HBA 10, HBD 2, PSA 139.02, QED 0.38
Compound (SMILES): O=C([C@H]1CC[C@H](Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1)N1CCC(O)CC1
InChIKey: PDKJQLGOZQXLMW-YHBQERECSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 526.64, ALogP 4.32, HBA 8, HBD 2, PSA 104.88, QED 0.37
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1
InChIKey: XYMGBQVLIQVGBW-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 492.61, ALogP 3.64, HBA 8, HBD 2, PSA 110.51, QED 0.39
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H](Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1
InChIKey: CDCZUMXTSTZOHL-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 471.56, ALogP 4.9, HBA 8, HBD 1, PSA 90.64, QED 0.37
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-c3cnc4c(OCc5ccccc5)cccn34)n2)CC1
InChIKey: HSKWNXWRIGSISU-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 415.5, ALogP 4.09, HBA 7, HBD 2, PSA 84.57, QED 0.49
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-c3cnc4ccccn34)n2)CC1
InChIKey: NXXOMTBHZVIUJY-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: Inhibition assay using JNK kinase.
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 386.48, ALogP 2.06, HBA 7, HBD 2, PSA 101.28, QED 0.7
Compound (SMILES): O=C(Nc1cc(Oc2ccc(C(F)(F)F)nc2)ccn1)c1cccc(Cl)c1
InChIKey: OPTNUUNOOBQWMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 393.75, ALogP 5.19, HBA 4, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)Nc2cncc(Oc3cccnc3)n2)c1
InChIKey: WWGVQZDCRGVHMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 306.32, ALogP 3.22, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cncc(Oc3cccnc3)n2)c1
InChIKey: DLQVIQMKTCLGMF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 317.31, ALogP 2.79, HBA 6, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2cncc(Oc3cccnc3)n2)n1
InChIKey: IBLAJVRNAZAEQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.31, ALogP 2.62, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): Cc1ccc(Oc2cncc(NC(=O)c3cccc(Cl)c3)n2)cn1
InChIKey: LSNZOABCOXDEPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.77, ALogP 3.88, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)Nc2cncc(Oc3ccc(C)nc3)n2)c1
InChIKey: NKJKVZAUIKCFDJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 3.53, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): Cc1ccc(Oc2cncc(NC(=O)c3cccc(C#N)c3)n2)cn1
InChIKey: AIEYCJQSSISNCJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.34, ALogP 3.1, HBA 6, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): Cc1ccc(Oc2cncc(NC(=O)c3cccc(C)n3)n2)cn1
InChIKey: OWXGYCMGEFJXRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.34, ALogP 2.93, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): O=C(Nc1cccc(Oc2cncnc2)n1)c1cccc(Cl)c1
InChIKey: KFFMCQNGTCTUIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)n2)c1
InChIKey: ZRFRSIPNAPDWAY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 306.32, ALogP 3.22, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)n2)c1
InChIKey: AXPZCYBTZQITGT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 317.31, ALogP 2.79, HBA 6, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Oc3cncnc3)n2)n1
InChIKey: OKOONRHWCUKDSH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.31, ALogP 2.62, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): O=C(Nc1cncc(Oc2ccc(C(F)(F)F)nc2)n1)c1cccc(Cl)c1
InChIKey: FFWZQXJIQQIKPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.74, ALogP 4.59, HBA 5, HBD 1, PSA 77, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)Nc2cncc(Oc3ccc(C(F)(F)F)nc3)n2)c1
InChIKey: FNLIOTQQBGWBIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.32, ALogP 4.24, HBA 5, HBD 1, PSA 77, QED 0.74
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cncc(Oc3ccc(C(F)(F)F)nc3)n2)c1
InChIKey: MMCIQRLEKIZUGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.31, ALogP 3.81, HBA 6, HBD 1, PSA 100.79, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)Nc2cncc(Oc3ccc(C(F)(F)F)nc3)n2)n1
InChIKey: KPRVINNKPRDQLU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.31, ALogP 3.64, HBA 6, HBD 1, PSA 89.89, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)n2)c1
InChIKey: OJVWSABAYINWEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 305.34, ALogP 3.83, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)n2)c1
InChIKey: LRNHEKNTYHWVMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 316.32, ALogP 3.39, HBA 5, HBD 1, PSA 87.9, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)n2)n1
InChIKey: HNQZRHWEEPDVON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.33, ALogP 3.22, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): Cc1ccc(Oc2cccc(NC(=O)c3cccc(Cl)c3)n2)cn1
InChIKey: PRJQXSOQQOQPMA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.78, ALogP 4.48, HBA 4, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Oc3ccc(C)nc3)n2)c1
InChIKey: SZEKUJJHXBCXRB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.36, ALogP 4.14, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): Cc1ccc(Oc2cccc(NC(=O)c3cccc(C)n3)n2)cn1
InChIKey: YSRWWHRWKAAWBF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 320.35, ALogP 3.53, HBA 5, HBD 1, PSA 77, QED 0.8