lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(=O)(=O)c3c(F)cccc3F)c2Cl)n1
InChIKey: MAAASDSZPOGPGE-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 636.06, ALogP 5.44, HBA 8, HBD 4, PSA 150.99, QED 0.18
Compound (SMILES): CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cc(F)cc(NS(C)(=O)=O)c2Cl)[nH]1
InChIKey: VSPVANQWTANQSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.92, ALogP 3.58, HBA 6, HBD 3, PSA 126.65, QED 0.57
Compound (SMILES): CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2Cl)[nH]1
InChIKey: RNZNNJPRWLAARQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 518.98, ALogP 5.15, HBA 6, HBD 3, PSA 126.65, QED 0.34
Compound (SMILES): CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(NS(C)(=O)=O)c2Cl)[nH]1
InChIKey: VNUXNCXKHRFSIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 420.93, ALogP 3.44, HBA 6, HBD 3, PSA 126.65, QED 0.59
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)cc(F)c3)c2F)n1
InChIKey: ADIBMGVABOADNT-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 636.06, ALogP 5.44, HBA 8, HBD 4, PSA 150.99, QED 0.18
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(Cl)cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2F)n1
InChIKey: PZDWVQBLCQRYSV-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 668.07, ALogP 6.18, HBA 8, HBD 4, PSA 150.99, QED 0.15
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(C)cc(NS(=O)(=O)CC(F)(F)F)c2F)n1
InChIKey: BKHYNLDHZQREDU-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 585.58, ALogP 4.32, HBA 8, HBD 4, PSA 150.99, QED 0.26
Compound (SMILES): CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cc(F)cc(NS(=O)(=O)c3c(F)cccc3F)c2Cl)[nH]1
InChIKey: KZMYCEFLGQGPOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 536.97, ALogP 5.28, HBA 6, HBD 3, PSA 126.65, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1cc(F)cc(-c2[nH]c(C3CC3)nc2-c2ccnc(N)n2)c1Cl
InChIKey: RVTMMXBTYGGTGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.87, ALogP 3.16, HBA 6, HBD 3, PSA 126.65, QED 0.58
Compound (SMILES): Nc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(=O)(=O)c3c(F)cccc3F)c2Cl)n1
InChIKey: OOXCXAONCHLBPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 520.92, ALogP 4.86, HBA 6, HBD 3, PSA 126.65, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)cc(-c2[nH]c(C3CC3)nc2-c2ccnc(N)n2)c1Cl
InChIKey: BYEHWNZMGUJXQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 450.93, ALogP 3.94, HBA 6, HBD 3, PSA 126.65, QED 0.5
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CCC3)[nH]c2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChIKey: PWHZZYHTPVVWLA-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 552.03, ALogP 4.12, HBA 8, HBD 4, PSA 150.99, QED 0.31
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CCC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1
InChIKey: BSVDYYNBLRJPDK-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 552.03, ALogP 4.12, HBA 8, HBD 4, PSA 150.99, QED 0.31
Compound (SMILES): CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(=O)(=O)c3c(F)cccc3F)c2Cl)n1
InChIKey: ZROPISXBHMLTRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.95, ALogP 5.32, HBA 6, HBD 3, PSA 112.66, QED 0.3
Compound (SMILES): CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1
InChIKey: OBXWGHIIUPFBTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 436.9, ALogP 3.62, HBA 6, HBD 3, PSA 112.66, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)cc(-c2[nH]c(C3CC3)nc2-c2ccnc(NC)n2)c1Cl
InChIKey: NTVVSBYQCPBGLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 464.95, ALogP 4.4, HBA 6, HBD 3, PSA 112.66, QED 0.46
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(-c3ccc(F)cc3F)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1
InChIKey: GTKCEVAUHKGKKS-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 610.02, ALogP 4.8, HBA 8, HBD 4, PSA 150.99, QED 0.21
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1
InChIKey: WCVXSYJWSDABIM-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 642.04, ALogP 5.54, HBA 8, HBD 4, PSA 150.99, QED 0.17
Compound (SMILES): CS(=O)(=O)Nc1cc(Cl)cc(-c2[nH]c(C3CC3)nc2-c2ccnc(NCCC#N)n2)c1F
InChIKey: SLOWBIWRFDGYFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 475.94, ALogP 3.9, HBA 7, HBD 3, PSA 136.45, QED 0.42
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cccc(NS(=O)(=O)C3CC3)c2F)n1
InChIKey: KTEMVVIXZGQRPH-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 545.64, ALogP 4.03, HBA 8, HBD 4, PSA 150.99, QED 0.31
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cccc(NS(C)(=O)=O)c2F)n1
InChIKey: OMFUVCBTRDTPKX-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 519.6, ALogP 3.5, HBA 8, HBD 4, PSA 150.99, QED 0.35
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cccc(NS(=O)(=O)C(C)C)c2F)n1
InChIKey: MDPQVRLDMYVXFL-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 547.66, ALogP 4.28, HBA 8, HBD 4, PSA 150.99, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2[nH]c(C3CC3)nc2-c2ccnc(NCCC#N)n2)c1F
InChIKey: HEOKTLLFGNGUMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.49, ALogP 3.25, HBA 7, HBD 3, PSA 136.45, QED 0.46
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2c(F)ccc(NS(C)(=O)=O)c2Cl)n1
InChIKey: SODMQCPKFBKJIW-NSHDSACASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538, ALogP 3.73, HBA 8, HBD 4, PSA 150.99, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2[nH]c(C3CC3)nc2-c2ccnc(NCC3(C#N)CC3)n2)c1Cl
InChIKey: ZQLFVFLVTODBAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 483.99, ALogP 4.15, HBA 7, HBD 3, PSA 136.45, QED 0.44
Compound (SMILES): Nc1nccc(-c2nc(C3CC3)[nH]c2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2Cl)n1
InChIKey: ZKJBFFVDOXZLHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.93, ALogP 4.73, HBA 6, HBD 3, PSA 126.65, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cc(F)cc(-c2[nH]c(C3CC3)nc2-c2ccncn2)c1Cl)c1c(F)cccc1F
InChIKey: VDVHEBQEJCHLCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 505.91, ALogP 5.28, HBA 5, HBD 2, PSA 100.63, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cc(F)cc(-c2[nH]c(C3CC3)nc2-c2ccncn2)c1Cl
InChIKey: XJNXDPBTZPNVPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.86, ALogP 3.58, HBA 5, HBD 2, PSA 100.63, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)cc(-c2[nH]c(C3CC3)nc2-c2ccncn2)c1Cl
InChIKey: DMNKAFXXZZAQNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.91, ALogP 4.36, HBA 5, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cccc(NS(C)(=O)=O)c2F)n1
InChIKey: OLGBVGGMHKVNCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.46, ALogP 2.96, HBA 6, HBD 3, PSA 112.66, QED 0.58
Compound (SMILES): C[C@H](O)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cccc(NS(C)(=O)=O)c2F)n1
InChIKey: YMIRHCWJMCLISL-NSHDSACASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 446.51, ALogP 2.71, HBA 7, HBD 4, PSA 132.89, QED 0.42
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2[nH]c(C3CC3)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1Cl
InChIKey: PBBVBMHRDGDRRA-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 548.07, ALogP 4.37, HBA 8, HBD 4, PSA 150.99, QED 0.28
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F
InChIKey: CHJFAVOOXFQRMK-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 547.66, ALogP 4.28, HBA 8, HBD 4, PSA 150.99, QED 0.29
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2[nH]c(C3CC3)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F
InChIKey: ZXNBJUUFIKPXGS-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 531.61, ALogP 3.86, HBA 8, HBD 4, PSA 150.99, QED 0.29
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(C)cc(NS(=O)(=O)C(C)C)c2)n1
InChIKey: WHHHFMAAFLZONI-INIZCTEOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 527.65, ALogP 4.03, HBA 8, HBD 4, PSA 150.99, QED 0.31
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cccc(NS(=O)(=O)CCC(F)(F)F)c2F)n1
InChIKey: CFFDFVPWHCZKAM-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 601.63, ALogP 4.82, HBA 8, HBD 4, PSA 150.99, QED 0.24
Compound (SMILES): CCCS(=O)(=O)Nc1cc(Cl)cc(-c2[nH]c(C(C)(C)C)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F
InChIKey: AAJPLZPFHRBEMQ-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 582.1, ALogP 4.93, HBA 8, HBD 4, PSA 150.99, QED 0.26
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2[nH]c(C3CC3)nc2-c2ccnc(NCCC#N)n2)c1F
InChIKey: DIPMNTOKWOPMSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 469.55, ALogP 4.03, HBA 7, HBD 3, PSA 136.45, QED 0.38
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2[nH]c(C3CC3)nc2-c2ccnc(NCCC(N)=O)n2)c1F
InChIKey: ZUTNYYUYPPGORK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.56, ALogP 2.99, HBA 7, HBD 4, PSA 155.75, QED 0.32
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(-c2[nH]c(C(C)(C)C)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F
InChIKey: XYBNZCBBCXEJJH-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 565.65, ALogP 4.42, HBA 8, HBD 4, PSA 150.99, QED 0.28
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2[nH]c(C3CC3)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1
InChIKey: LLHLMRMVHHVTLT-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.62, ALogP 3.72, HBA 8, HBD 4, PSA 150.99, QED 0.3
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cccc(NS(C)(=O)=O)c2)n1
InChIKey: JYOIZUOEWIMHOE-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.57, ALogP 2.94, HBA 8, HBD 4, PSA 150.99, QED 0.36
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1
InChIKey: USTQEUSYKXURJE-NSHDSACASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf/Mek Amplified Luminescence Proximity Homogeneous Assay: Raf/Mek amplified luminescence proximity homogeneous assay.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 538, ALogP 3.73, HBA 8, HBD 4, PSA 150.99, QED 0.32
Compound (SMILES): COc1cc(-n2ccc(COc3ccccn3)cc2=O)ccc1OCC(C)(C)O
InChIKey: ZICDKHDGRXIGBS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Radioligand Binding Assay: Compounds were characterized in an in vitro binding assay to determine their Ki or ability to antagonized binding of a peptide agonist to the human melanin concentration hormone receptor (MCHR1).
Measurement: Ki = 2341 nM (pChEMBL 5.630000114440918)
Descriptors: MW 396.44, ALogP 2.97, HBA 7, HBD 1, PSA 82.81, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)cc1OC
InChIKey: UFGZHNAAQZTLQP-PTNGSMBKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Radioligand Binding Assay: Compounds were characterized in an in vitro binding assay to determine their Ki or ability to antagonized binding of a peptide agonist to the human melanin concentration hormone receptor (MCHR1).
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 347.44, ALogP 1.92, HBA 6, HBD 0, PSA 54.37, QED 0.78
Compound (SMILES): COc1cc(-n2ccc(CNc3ccc(Cl)cc3)cc2=O)ccc1OCC(C)(C)O
InChIKey: OWVJFLOWTRTEOY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Radioligand Binding Assay: Compounds were characterized in an in vitro binding assay to determine their Ki or ability to antagonized binding of a peptide agonist to the human melanin concentration hormone receptor (MCHR1).
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.92, ALogP 4.26, HBA 6, HBD 2, PSA 72.72, QED 0.56
Compound (SMILES): COc1cc(-n2ccc(-c3ccc(OC(F)(F)F)cc3)cc2=O)ccc1OCCO
InChIKey: JCLKKRZMUZBICB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Radioligand Binding Assay: Compounds were characterized in an in vitro binding assay to determine their Ki or ability to antagonized binding of a peptide agonist to the human melanin concentration hormone receptor (MCHR1).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.37, ALogP 3.78, HBA 6, HBD 1, PSA 69.92, QED 0.63
Compound (SMILES): COc1cc(-n2ccc(-c3ccc(C(F)(F)F)cc3)cc2=O)ccc1OCC(C)(C)O
InChIKey: HDLPZLIRDMOMBU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Radioligand Binding Assay: Compounds were characterized in an in vitro binding assay to determine their Ki or ability to antagonized binding of a peptide agonist to the human melanin concentration hormone receptor (MCHR1).
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.43, ALogP 4.68, HBA 5, HBD 1, PSA 60.69, QED 0.61
Compound (SMILES): COc1cc(-n2ccc(SCc3ccc(Cl)cc3)cc2=O)ccc1OCC(C)(C)O
InChIKey: HWSUJLBBZVSJFM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Radioligand Binding Assay: Compounds were characterized in an in vitro binding assay to determine their Ki or ability to antagonized binding of a peptide agonist to the human melanin concentration hormone receptor (MCHR1).
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.97, ALogP 4.94, HBA 6, HBD 1, PSA 60.69, QED 0.5
Compound (SMILES): CCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: HYKLZEZGHJEJET-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.54, ALogP 6.42, HBA 3, HBD 1, PSA 43.26, QED 0.33
Compound (SMILES): CCCOc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: AFDUGVKJXKJJMO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.57, ALogP 6.81, HBA 3, HBD 1, PSA 43.26, QED 0.29
Compound (SMILES): CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIKey: UJUPJZYUKBFHHO-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.57, ALogP 6.81, HBA 3, HBD 1, PSA 43.26, QED 0.3
Compound (SMILES): O=P(O)(O)CCCNCc1ccc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: PKIXUSGPPGWLFE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.4, ALogP 4.07, HBA 3, HBD 3, PSA 82.45, QED 0.4
Compound (SMILES): Cc1ccc(-c2ccc(CNCCCP(=O)(O)O)nc2-c2ccccc2)cc1
InChIKey: BWUYGRHIDKUYBU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 396.43, ALogP 4.38, HBA 3, HBD 3, PSA 82.45, QED 0.39
Compound (SMILES): CCc1ccc(-c2ccc(CNCCP(=O)(O)O)nc2-c2ccccc2)cc1
InChIKey: JBIULGDAYSRKTQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.43, ALogP 4.25, HBA 3, HBD 3, PSA 82.45, QED 0.39
Compound (SMILES): CCc1ccc(-c2ccc(CNCCCP(=O)(O)O)nc2-c2ccncc2)cc1
InChIKey: JHLMFTHTGBNHJY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.44, ALogP 4.03, HBA 4, HBD 3, PSA 95.34, QED 0.36
Compound (SMILES): CCc1ccc(-c2ccc(CNCCP(=O)(O)O)nc2-c2ccncc2)cc1
InChIKey: NAGFVWPTKPOLDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 397.42, ALogP 3.64, HBA 4, HBD 3, PSA 95.34, QED 0.4
Compound (SMILES): CCCc1ccc(-c2ccc(CNCCCP(=O)(O)O)nc2-c2ccccc2)cc1
InChIKey: ZAXCJRCTTDMVOL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 424.48, ALogP 5.03, HBA 3, HBD 3, PSA 82.45, QED 0.31
Compound (SMILES): CCc1ccc(-c2ccc(COCCCP(=O)(O)O)nc2-c2ccccc2)cc1
InChIKey: LELDVOCGBCKZHB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.44, ALogP 5.06, HBA 3, HBD 2, PSA 79.65, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(COCCCP(=O)(O)O)nc2-c2ccccc2)cc1
InChIKey: OUAMXMNQAIOJLU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 397.41, ALogP 4.81, HBA 3, HBD 2, PSA 79.65, QED 0.42
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2cc(O)ccc2n1Cc1ccccc1
InChIKey: BDEYQVQMTMIOGU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 434.49, ALogP 5.73, HBA 3, HBD 2, PSA 54.26, QED 0.41
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1c(C2CCCC2)n(Cc2ccccc2)c2ccc(O)cc12
InChIKey: ACJAPISBRPGZRJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 460.52, ALogP 6.26, HBA 3, HBD 2, PSA 54.26, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccccc2n1Cc1ccccc1
InChIKey: VDPPFAPDUWCJBC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 418.49, ALogP 6.02, HBA 2, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1c(C2CCCC2)n(Cc2ccccn2)c2ccc(O)cc12
InChIKey: JKRADZPXRBRWJR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.51, ALogP 5.66, HBA 4, HBD 2, PSA 67.15, QED 0.39
Compound (SMILES): CCc1ccc(-c2ccc(CNCCCP(=O)(O)O)nc2-c2ccccc2)cc1
InChIKey: MCWJCIUAPMNQAZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: FLIPR Assay: FLIPR assay using S1P3 receptor inhibitor.
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 410.45, ALogP 4.64, HBA 3, HBD 3, PSA 82.45, QED 0.35
Compound (SMILES): C[C@H]1CCCN(C(=O)CCc2[nH]nc3ccnc(NC4CCOCC4)c23)C1
InChIKey: MWDNZQJQNNVTLR-AWEZNQCLSA-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 371.49, ALogP 2.74, HBA 5, HBD 2, PSA 83.14, QED 0.84
Compound (SMILES): O=C(CCc1[nH]nc2ccnc(OC3CCCCC3)c12)N1CCC[C@H](c2ccccc2)C1
InChIKey: ROSWHAOMLIHKPD-FQEVSTJZSA-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 432.57, ALogP 5.01, HBA 4, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): O=C(CCc1[nH]nc2ccnc(NC3CCCCC3)c12)N1CCN(C2CC2)CC1
InChIKey: WRNPZGCADNYDDY-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 396.54, ALogP 2.94, HBA 5, HBD 2, PSA 77.15, QED 0.79
Compound (SMILES): c1cc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)cc(N2CCOCC2)n1
InChIKey: QOUDVGHKRPBIKE-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 380.45, ALogP 2.45, HBA 7, HBD 2, PSA 88.19, QED 0.72
Compound (SMILES): CN1CCN(c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)CC1
InChIKey: HJMQDFUMPHYZNE-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 394.48, ALogP 2.33, HBA 7, HBD 1, PSA 79.4, QED 0.73
Compound (SMILES): c1cc2n[nH]c(C3CC3)c2c(OC2CCCCC2)n1
InChIKey: LFIGCLVAJIJACO-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 257.34, ALogP 3.55, HBA 3, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): c1cc2n[nH]c(C3CC3)c2c(OC2CCOCC2)n1
InChIKey: WSKARHFRNLFQNI-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 259.31, ALogP 2.39, HBA 4, HBD 1, PSA 60.03, QED 0.92
Compound (SMILES): CCC(C)Oc1nccc2n[nH]c(C3CC3)c12
InChIKey: ZVRBCNZRHUJABS-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 nM (pChEMBL 7.110000133514404)
Descriptors: MW 231.3, ALogP 3.01, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): Cc1[nH]nc2ccnc(OC3CCOC3)c12
InChIKey: MFVJTACFJBMOAU-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 219.24, ALogP 1.43, HBA 4, HBD 1, PSA 60.03, QED 0.83
Compound (SMILES): c1coc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)c1
InChIKey: CVZJXEMLVIGEFY-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 285.3, ALogP 2.78, HBA 5, HBD 1, PSA 73.17, QED 0.8
Compound (SMILES): c1cc2[nH]nc(-c3cnn(C4CCCC4)c3)c2c(OC2CCOCC2)n1
InChIKey: REWYYRDPMFBIQK-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 353.43, ALogP 3.49, HBA 6, HBD 1, PSA 77.85, QED 0.78
Compound (SMILES): c1cc2[nH]nc(-c3cnn(CC4CCC4)c3)c2c(OC2CCCCC2)n1
InChIKey: RLTFAWDTSASPLO-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 351.45, ALogP 4.33, HBA 5, HBD 1, PSA 68.62, QED 0.74
Compound (SMILES): CC(C)Oc1nccc2[nH]nc(-c3cc(C(=O)N(C)C)n(C(C)C)c3)c12
InChIKey: ASRUZXIOSOTWSC-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 355.44, ALogP 3.5, HBA 5, HBD 1, PSA 76.04, QED 0.76
Compound (SMILES): CC(C)Oc1nccc2[nH]nc(-c3cc(C(=O)N4CCCCC4)n(C(C)C)c3)c12
InChIKey: RVSIJMWEOSAEIN-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 395.51, ALogP 4.42, HBA 5, HBD 1, PSA 76.04, QED 0.69
Compound (SMILES): COc1nccc2[nH]nc(-c3cc(C(=O)N(C)C)n(C(C)C)c3)c12
InChIKey: NMBRILIUFIEYFN-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 327.39, ALogP 2.72, HBA 5, HBD 1, PSA 76.04, QED 0.8
Compound (SMILES): COc1nccc2[nH]nc(-c3cc(C(=O)NC4COC4)n(C(C)C)c3)c12
InChIKey: UNCUUEARSIMAAD-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 355.4, ALogP 2.14, HBA 6, HBD 2, PSA 94.06, QED 0.73
Compound (SMILES): CC(C)n1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc1C(=O)N1CCOCC1
InChIKey: YTWYTEJBKQVNEL-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 439.52, ALogP 3.04, HBA 7, HBD 1, PSA 94.5, QED 0.66
Compound (SMILES): CC(C)n1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc1C(=O)N(C)C
InChIKey: KATZVXKQECVLSC-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 397.48, ALogP 3.27, HBA 6, HBD 1, PSA 85.27, QED 0.71
Compound (SMILES): CC(C)n1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc1C(=O)NC1COC1
InChIKey: MGPJUSBOJZVCPN-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 425.49, ALogP 2.69, HBA 7, HBD 2, PSA 103.29, QED 0.63
Compound (SMILES): O=C(c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)ccn1)N1CCOCC1
InChIKey: UUGUZTUFVNGSHH-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 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 409.45, ALogP 2.05, HBA 7, HBD 1, PSA 102.46, QED 0.7
Compound (SMILES): FC(F)(F)COc1nccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c12
InChIKey: XZYUQDWDBKIDHU-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.34, ALogP 2.8, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): CC(C)n1cc(-c2n[nH]c3ccnc(OCC(F)(F)F)c23)cn1
InChIKey: LIELTINCDSBFHI-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 325.29, ALogP 3.34, HBA 5, HBD 1, PSA 68.62, QED 0.8
Compound (SMILES): CC(C)n1cc(-c2n[nH]c3ccnc(OC(C)C(F)(F)F)c23)cn1
InChIKey: GUMPWULEVGVOEL-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 339.32, ALogP 3.73, HBA 5, HBD 1, PSA 68.62, QED 0.79
Compound (SMILES): c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)nc(N2CCOCC2)n1
InChIKey: FKZBPSZMLSWMGD-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 382.42, ALogP 1.81, HBA 8, HBD 1, PSA 98.28, QED 0.73
Compound (SMILES): COc1nccc2[nH]nc(-c3cnn(C4COC4)c3)c12
InChIKey: XHZISOOPGOOWAU-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 271.28, ALogP 1.4, HBA 6, HBD 1, PSA 77.85, QED 0.78
Compound (SMILES): COc1nccc2[nH]nc(-c3cnn(CC(F)(F)F)c3)c12
InChIKey: DHPMJYXBZJTTHK-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 297.24, ALogP 2.39, HBA 5, HBD 1, PSA 68.62, QED 0.81
Compound (SMILES): COc1nccc2[nH]nc(-c3cnn(CC4(C)COC4)c3)c12
InChIKey: PFCUYAGDDVLYIC-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 299.33, ALogP 1.87, HBA 6, HBD 1, PSA 77.85, QED 0.8
Compound (SMILES): c1cc2[nH]nc(-c3cnn(CC4CCOCC4)c3)c2c(OC2CCOCC2)n1
InChIKey: POPBBIJKTHNGSX-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 383.45, ALogP 2.81, HBA 7, HBD 1, PSA 87.08, QED 0.73
Compound (SMILES): FC(F)(F)Cn1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cn1
InChIKey: VWOXQOWMJVTUCD-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 367.33, ALogP 2.94, HBA 6, HBD 1, PSA 77.85, QED 0.77
Compound (SMILES): c1cc2[nH]nc(-c3cnn(C4CCOC4)c3)c2c(OC2CCOCC2)n1
InChIKey: SOJQRAOMVSSHID-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 355.4, ALogP 2.34, HBA 7, HBD 1, PSA 87.08, QED 0.77
Compound (SMILES): Cc1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc(C)n1
InChIKey: DXZPXAGWNZTVPO-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 324.38, ALogP 3.19, HBA 5, HBD 1, PSA 72.92, QED 0.8
Compound (SMILES): COc1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)ccn1
InChIKey: WIXFHOPNPSRMJG-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 326.36, ALogP 2.59, HBA 6, HBD 1, PSA 82.15, QED 0.79
Compound (SMILES): Fc1c(-c2n[nH]c3ccnc(OC4CCOCC4)c23)ccnc1N1CCOCC1
InChIKey: ZXLICVWNVIJTPH-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 399.43, ALogP 2.55, HBA 7, HBD 1, PSA 85.39, QED 0.72
Compound (SMILES): COc1cc(-c2n[nH]c3ccnc(OC)c23)ccn1
InChIKey: AAJWREVOQDWFCD-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 256.26, ALogP 2.04, HBA 5, HBD 1, PSA 72.92, QED 0.78
Compound (SMILES): COc1nccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c12
InChIKey: JRONHPPZBYOMIU-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 311.35, ALogP 1.87, HBA 6, HBD 1, PSA 76.16, QED 0.8
Compound (SMILES): COc1nccc2[nH]nc(-c3ccnc(C(F)(F)F)c3)c12
InChIKey: TUPPOTHYPUUJMI-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 294.24, ALogP 3.05, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): COc1nccc2n[nH]c(-c3ccc(C(=O)N4CCOCC4)c(Cl)c3)c12
InChIKey: NQZQTTIBSUIKNW-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 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 372.81, ALogP 2.76, HBA 5, HBD 1, PSA 80.34, QED 0.76