lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2cc(O)c(CN)cc2C(c2ccccc2)C1
InChIKey: MEJNSTSZPFFDHJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 2.47, HBA 3, HBD 2, PSA 49.49, QED 0.89
Compound (SMILES): CN1CCc2cc(N)ccc2C(c2ccccc2)C1
InChIKey: GZCUMTDIYBMHMP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 252.36, ALogP 2.89, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CN1CCc2ccc(N)cc2C(c2ccccc2)C1
InChIKey: JNDPGFKINLFTLJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 252.36, ALogP 2.89, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CNc1ccc2c(c1)C(c1ccccc1)CN(C)CC2
InChIKey: CUSZCLNHUVAVNP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 266.39, ALogP 3.35, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CN1CCc2ccc(N(C)C)cc2C(c2ccccc2)C1
InChIKey: XHBCNWXFDIVQPC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 280.42, ALogP 3.37, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN1CCc2cc3oc(=O)[nH]c3cc2C(c2ccccc2)C1
InChIKey: USQVNDTUQKYGMB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 294.35, ALogP 2.74, HBA 3, HBD 1, PSA 49.24, QED 0.75
Compound (SMILES): CN1CCc2cc3c(cc2C(c2ccccc2)C1)NC(=O)CO3
InChIKey: YSGKLWGOMLHFLD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.64, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CN1CCc2cc3ocnc3cc2C(c2ccccc2)C1
InChIKey: OBHRXPIOBQKIDU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 278.36, ALogP 3.45, HBA 3, HBD 0, PSA 29.27, QED 0.68
Compound (SMILES): CN1CCN(c2nc3cc4c(cc3o2)CCN(C)CC4c2ccccc2)CC1
InChIKey: CQGFBLASKNNFBS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cell membranes by liquid scintillation counting based competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.5, ALogP 3.2, HBA 5, HBD 0, PSA 35.75, QED 0.69
Compound (SMILES): CCCCn1c(Cc2ccc(Cl)c(Cl)c2)nc2cc(C(F)(F)F)ccc21
InChIKey: BFKQXTMJTDBGEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 401.26, ALogP 6.75, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): COCCn1c(Cc2ccc(Cl)c(Cl)c2)nc2cc(C(F)(F)F)ccc21
InChIKey: MHNJPEVGTJNARB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.23, ALogP 5.6, HBA 3, HBD 0, PSA 27.05, QED 0.55
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: STODTOIHYHWPGO-FBGQUBCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: STODTOIHYHWPGO-HQPOOZHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): CN[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: GRIXTDHIYXACON-HFSDZXIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 364.46, ALogP 4.76, HBA 2, HBD 2, PSA 37.05, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCO[C@]31CC[C@](c2ccccc2)(N(C)C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: MCVNRHSPNBARTO-UAYJJFOUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 374.53, ALogP 5.28, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(O)ccc3[nH]c12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: QXBVQCJOISMXAH-FBGQUBCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOP receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 376.5, ALogP 4.67, HBA 3, HBD 2, PSA 48.49, QED 0.68
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCO[C@]31CC[C@](c2ccccc2)(N(C)C)CC1.Cl
InChIKey: FDFLFJKAMLZRLE-UAYJJFOUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 390.53, ALogP 4.98, HBA 3, HBD 1, PSA 37.49, QED 0.69
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: KAAPXWSYROPAEL-MXVIHJGJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 514.65, ALogP 3.2, HBA 9, HBD 2, PSA 122.47, QED 0.44
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: NDWOEUVAOGUXGP-MEMLXQNLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.66, ALogP 3.81, HBA 8, HBD 2, PSA 109.58, QED 0.44
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(F)c3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: DCFNMFYAKVXCLN-MEMLXQNLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 544.7, ALogP 3.86, HBA 8, HBD 2, PSA 103.59, QED 0.42
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)ncc34)c(F)c2)CC1
InChIKey: LFOWPAZJQIZNHI-MEMLXQNLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 556.71, ALogP 3.86, HBA 8, HBD 2, PSA 103.59, QED 0.43
Compound (SMILES): CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MJSHVHLADKXCML-RQNOJGIXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 476.67, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)ncc34)cc2)CC1
InChIKey: LBEJYFVJIPQSNX-SOAUALDESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) by Off-chip Mobility Shift Assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.68, ALogP 4.53, HBA 7, HBD 2, PSA 69.45, QED 0.49
Compound (SMILES): CCCCN(C)c1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: WIVPSHFRGVZOQV-SOAUALDESA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase activity by an active compound as described herein is determined at the Km for ATP using a microfluidic capillary electrophoresis (MCE) assay in which phosphorylated and unphosphorylated substrate peptides were separated and analyzed using a LabChip EZ Reader.Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μl, of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 mM incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.7, ALogP 4.56, HBA 7, HBD 1, PSA 60.66, QED 0.5
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3ccc(N)cc3)nc3scc(-c4ccccc4)c23)C1=O
InChIKey: LGPYEWAEQHUNAE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 427.49, ALogP 4.25, HBA 7, HBD 2, PSA 101.21, QED 0.37
Compound (SMILES): COc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIKey: JSYYDYRFKWHSMH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 386.46, ALogP 3.38, HBA 8, HBD 1, PSA 84.42, QED 0.69
Compound (SMILES): COC(=O)c1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIKey: JEKBAXDTXLAZIB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.47, ALogP 3.16, HBA 9, HBD 1, PSA 101.49, QED 0.52
Compound (SMILES): COC(=O)Cc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIKey: VRNPMAOCAAMMQG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 428.5, ALogP 3.09, HBA 9, HBD 1, PSA 101.49, QED 0.49
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(CO)c(C)c23)C1=O
InChIKey: VLMDCAYEZKYPJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 386.46, ALogP 2.86, HBA 8, HBD 2, PSA 95.42, QED 0.67
Compound (SMILES): COCc1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C
InChIKey: YGRRTPIAWXVHNB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.49, ALogP 3.52, HBA 8, HBD 1, PSA 84.42, QED 0.66
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(C(N)=O)c(C)c23)C1=O
InChIKey: GCAJSUGVGYEWPI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 399.46, ALogP 2.47, HBA 8, HBD 2, PSA 118.28, QED 0.65
Compound (SMILES): COc1ccc(-c2sc3nc(-c4cccs4)nc(NN4C(=O)C=C(C)C4=O)c3c2C)cc1
InChIKey: OMYUIDHRLIJKFR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 462.56, ALogP 5.05, HBA 8, HBD 1, PSA 84.42, QED 0.42
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(O)cc4)c(C)c23)C1=O
InChIKey: WHVDYKJZVFPZQX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 448.53, ALogP 4.74, HBA 8, HBD 2, PSA 95.42, QED 0.44
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4cccc(O)c4)c(C)c23)C1=O
InChIKey: RQQGAGUNUPHXHN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.53, ALogP 4.74, HBA 8, HBD 2, PSA 95.42, QED 0.44
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc([N+](=O)[O-])cc4)c(C)c23)C1=O
InChIKey: MHQJUGVMKPVCDZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.53, ALogP 4.95, HBA 9, HBD 1, PSA 118.33, QED 0.25
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(Cc4ccc(O)cc4)c(C)c23)C1=O
InChIKey: PSSURWWYDIMEIU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using 10 uM ATP
Measurement: IC50 = 3286 nM (pChEMBL 5.480000019073486)
Descriptors: MW 462.56, ALogP 4.67, HBA 8, HBD 2, PSA 95.42, QED 0.42
Compound (SMILES): COc1ccc(/C=N/N2CCOCC2)cc1OC1CCCC1
InChIKey: GHGFTLOVVTXFHN-QGOAFFKASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D3 expressed in baculoviral system
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 304.39, ALogP 2.68, HBA 5, HBD 0, PSA 43.29, QED 0.78
Compound (SMILES): COc1ccc(/C=N/N2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: NDQMTNKRDQKQQZ-RGVLZGJSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D3 expressed in baculoviral system
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 332.44, ALogP 3.46, HBA 5, HBD 0, PSA 43.29, QED 0.77
Compound (SMILES): COc1ccc(/C=N/OCC(O)CN2CCC(O)CC2)cc1OC1CCCC1
InChIKey: JTRVWRBYTGUGGK-LPYMAVHISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D3 expressed in baculoviral system
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 392.5, ALogP 2.18, HBA 7, HBD 2, PSA 83.75, QED 0.5
Compound (SMILES): COc1ccc(/C=N/OCC(O)CNN2CCOCC2)cc1OC1CCCC1
InChIKey: XRDGDVJELSEKQQ-LPYMAVHISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D3 expressed in baculoviral system
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.48, ALogP 1.56, HBA 8, HBD 2, PSA 84.78, QED 0.46
Compound (SMILES): COc1ccc(/C=N/OCC(O)CNN2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: SNNRYCYAVMGNPZ-BHGWPJFGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D3 expressed in baculoviral system
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.54, ALogP 2.34, HBA 8, HBD 2, PSA 84.78, QED 0.44
Compound (SMILES): CCN(CC)CCCNc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccsc12
InChIKey: KVQXSRPPMDSZLB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 509.08, ALogP 6.8, HBA 6, HBD 3, PSA 82.18, QED 0.21
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIKey: CXXFFIHMLWJXEX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 364.43, ALogP 3.96, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4ccccn4)n3n2)c1
InChIKey: LNYHSAYUBONNKM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 365.42, ALogP 3.35, HBA 8, HBD 0, PSA 74.43, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4cccnc4)n3n2)c1
InChIKey: FTRLBZPMRZYJES-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 365.42, ALogP 3.35, HBA 8, HBD 0, PSA 74.43, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4ccncc4)n3n2)c1
InChIKey: OAACVCNPDITKNE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 365.42, ALogP 3.35, HBA 8, HBD 0, PSA 74.43, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4cnccn4)n3n2)c1
InChIKey: CSXIZIXESHLUAV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 366.41, ALogP 2.75, HBA 9, HBD 0, PSA 87.32, QED 0.53
Compound (SMILES): COc1cncc(-c2nnc3ccc(Sc4cc(OC)ccc4OC)nn23)c1
InChIKey: ACILOMYAPHBUOV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 395.44, ALogP 3.36, HBA 9, HBD 0, PSA 83.66, QED 0.49
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(C4CC4)n3n2)c1
InChIKey: JQLFVEJOQBMKMD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 328.4, ALogP 3.17, HBA 7, HBD 0, PSA 61.54, QED 0.72
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(C4CCOC4)n3n2)c1
InChIKey: SGWNMURRZGGZDG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 2489 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.42, ALogP 2.8, HBA 8, HBD 0, PSA 70.77, QED 0.69
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(C4CCN(C)C4)n3n2)c1
InChIKey: GVZQFFRWPPGWJK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.47, ALogP 2.71, HBA 8, HBD 0, PSA 64.78, QED 0.68
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(Cc4cnn(C)c4)n3n2)c1
InChIKey: WGZKHHXQWKDFNO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 382.45, ALogP 2.62, HBA 9, HBD 0, PSA 79.36, QED 0.51
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4ccon4)n3n2)c1
InChIKey: GANROOZHEAMCAB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.38, ALogP 2.95, HBA 9, HBD 0, PSA 87.57, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4ccsn4)n3n2)c1
InChIKey: DRAQCIFUQZUNID-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 371.45, ALogP 3.42, HBA 9, HBD 0, PSA 74.43, QED 0.53
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4cncs4)n3n2)c1
InChIKey: ABIZBRXTCBQITR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 371.45, ALogP 3.42, HBA 9, HBD 0, PSA 74.43, QED 0.53
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4ccn(C)n4)n3n2)c1
InChIKey: KKRQBSOWBUDWFB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 368.42, ALogP 2.69, HBA 9, HBD 0, PSA 79.36, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4cnn(C)c4)n3n2)c1
InChIKey: RAHGVIZTQAHVRX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 368.42, ALogP 2.69, HBA 9, HBD 0, PSA 79.36, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4cn(C)nc4C)n3n2)c1
InChIKey: QLCNPAADINOYLN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.45, ALogP 3, HBA 9, HBD 0, PSA 79.36, QED 0.52
Compound (SMILES): COc1ccccc1Sc1ccc2nnc(-c3ccccc3)n2n1
InChIKey: NQTZEJILKYZEPR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 334.4, ALogP 3.95, HBA 6, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): COc1cccc(Sc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIKey: NQRIOISUZBMCTP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 334.4, ALogP 3.95, HBA 6, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): COc1ccc(C#N)cc1Sc1ccc2nnc(-c3cnn(C)c3)n2n1
InChIKey: DAZZIOGSINHESK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 363.41, ALogP 2.56, HBA 9, HBD 0, PSA 93.92, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1Sc1ccc2nnc(-c3cnn(C)c3)n2n1
InChIKey: SCQLLXPAJSBFIA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 372.84, ALogP 3.34, HBA 8, HBD 0, PSA 70.13, QED 0.55
Compound (SMILES): Cn1cc(-c2nnc3ccc(Sc4cc(Cl)ccc4Cl)nn23)cn1
InChIKey: CHZHXTTVVIBLII-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.26, ALogP 3.98, HBA 7, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): COc1ccc(C(C)C)cc1Sc1ccc2nnc(-c3cnn(C)c3)n2n1
InChIKey: YMUAMHPCWQSSOK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 380.48, ALogP 3.81, HBA 8, HBD 0, PSA 70.13, QED 0.52
Compound (SMILES): COc1cc(Sc2ccc3nnc(-c4cnn(C)c4)n3n2)c(OC)nn1
InChIKey: FQLJEULSDZJFRY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 12635 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.4, ALogP 1.48, HBA 11, HBD 0, PSA 105.14, QED 0.52
Compound (SMILES): COc1ccc(OC)c(Oc2ccc3nnc(-c4ccccc4)n3n2)c1
InChIKey: SKAPKZFIERRURY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 348.36, ALogP 3.6, HBA 7, HBD 0, PSA 70.77, QED 0.55
Compound (SMILES): COc1ccc(OC)c(Oc2ccc3nnc(-c4cnn(C)c4)n3n2)c1
InChIKey: XDHMQNKAYYPGFE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.35, ALogP 2.33, HBA 9, HBD 0, PSA 88.59, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Cc2ccc3nnc(-c4cnn(C)c4)n3n2)c1
InChIKey: BBZXOXPQYOQLSM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 6202 nM (pChEMBL 5.210000038146973)
Descriptors: MW 350.38, ALogP 2.13, HBA 8, HBD 0, PSA 79.36, QED 0.55
Compound (SMILES): COc1ccc(OC)c(C(O)c2ccc3nnc(-c4cnn(C)c4)n3n2)c1
InChIKey: MKJVOWVZHGLSKT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 9124 nM (pChEMBL 5.039999961853027)
Descriptors: MW 366.38, ALogP 1.62, HBA 9, HBD 1, PSA 99.59, QED 0.57
Compound (SMILES): COc1ccc(OC)c(C(=O)c2ccc3nnc(-c4cnn(C)c4)n3n2)c1
InChIKey: LCEGSJLWCSYPQD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.37, ALogP 1.77, HBA 9, HBD 0, PSA 96.43, QED 0.5
Compound (SMILES): COc1ccc(OC)c(C(F)(F)c2ccc3nnc(-c4cnn(C)c4)n3n2)c1
InChIKey: PQCIJYJIWKAJIJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.36, ALogP 2.68, HBA 8, HBD 0, PSA 79.36, QED 0.52
Compound (SMILES): COc1ccc(OC)c(N(C)c2ccc3nnc(-c4cnn(C)c4)n3n2)c1
InChIKey: BDBVJRYWOOISHQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 21858 nM (pChEMBL 4.659999847412109)
Descriptors: MW 365.4, ALogP 2.31, HBA 9, HBD 0, PSA 82.6, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2nn3c(-c4cnn(C)c4)nnc3cc2C)c1
InChIKey: HUMORWWJVFKVPB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 382.45, ALogP 3, HBA 9, HBD 0, PSA 79.36, QED 0.52
Compound (SMILES): COc1ccc(OC)c(Sc2cc(C)c3nnc(-c4cnn(C)c4)n3n2)c1
InChIKey: FPZILUYGNOJXAJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 382.45, ALogP 3, HBA 9, HBD 0, PSA 79.36, QED 0.52
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnc(-c4cnn(C)c4)n3c2)c1
InChIKey: AKDXVPDKFZGYBR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 1461 nM (pChEMBL 5.829999923706055)
Descriptors: MW 367.43, ALogP 3.3, HBA 8, HBD 0, PSA 66.47, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3ncc(-c4cnn(C)c4)n3n2)c1
InChIKey: JCYIJNNJXPQREM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.43, ALogP 3.3, HBA 8, HBD 0, PSA 66.47, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccn3ncc(-c4cnn(C)c4)c3n2)c1
InChIKey: DBFXDNNNPXFRPX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 367.43, ALogP 3.3, HBA 8, HBD 0, PSA 66.47, QED 0.5
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nnn(-c4cnn(C)c4)c3n2)c1
InChIKey: WJLXVWHIKZULBT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 368.42, ALogP 2.72, HBA 9, HBD 0, PSA 79.88, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3ncn(-c4cnn(C)c4)c3n2)c1
InChIKey: XPZRGTXEGYPYKG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 367.43, ALogP 3.32, HBA 8, HBD 0, PSA 66.99, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3ncc(-c4cnn(C)c4)n3c2)c1
InChIKey: OFQPICHKSZGJBA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 366.45, ALogP 3.9, HBA 7, HBD 0, PSA 53.58, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Sc2ccc3nc(C)c(-c4cnn(C)c4)n3n2)c1
InChIKey: BKKOZLDYSVFAJU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 381.46, ALogP 3.61, HBA 8, HBD 0, PSA 66.47, QED 0.53
Compound (SMILES): COc1ccc(OC)c(Sc2ccn3nc(C)c(-c4cnn(C)c4)c3n2)c1
InChIKey: KERYTLFANGWICP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.46, ALogP 3.61, HBA 8, HBD 0, PSA 66.47, QED 0.49
Compound (SMILES): O=C(NNC(=O)c1occ(-c2ccccc2)c1-c1ccccc1)c1ccc(O)cc1
InChIKey: GQJHYPHEWSEWRW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 398.42, ALogP 4.39, HBA 4, HBD 3, PSA 91.57, QED 0.44
Compound (SMILES): O=C(NNC(=O)c1occ(-c2ccccc2)c1-c1ccccc1)c1ccc(O)nc1
InChIKey: JMZBTZXSVLHCDM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 399.41, ALogP 3.79, HBA 5, HBD 3, PSA 104.46, QED 0.45
Compound (SMILES): O=C(NNC(=O)c1occ(-c2ccccc2)c1-c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PLYSNOFHTSAANX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.41, ALogP 4.53, HBA 4, HBD 3, PSA 91.57, QED 0.43
Compound (SMILES): O=C(NNC(=O)c1occ(-c2ccccc2)c1-c1ccccc1)c1ccc(O)c(Cl)c1
InChIKey: IRTXEYKCKYWOBN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 432.86, ALogP 5.05, HBA 4, HBD 3, PSA 91.57, QED 0.39
Compound (SMILES): O=C(NNC(=O)c1occ(-c2ccccc2)c1-c1ccccc1)c1ccc(O)c(Br)c1
InChIKey: ZVKCPZAQZVTZAS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 477.31, ALogP 5.16, HBA 4, HBD 3, PSA 91.57, QED 0.35
Compound (SMILES): O=C(NNC(=O)c1occ(-c2ccccc2)c1-c1ccccc1)c1ccc(O)c(C(F)(F)F)c1
InChIKey: YFKJFXJIVQHGHP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.42, ALogP 5.41, HBA 4, HBD 3, PSA 91.57, QED 0.35
Compound (SMILES): O=C(NNC(=O)c1occ(-c2ccccc2)c1-c1ccccc1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: HWMNYSSRAMHIFI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 443.42, ALogP 4.3, HBA 6, HBD 3, PSA 134.71, QED 0.31
Compound (SMILES): COc1cc(C(=O)NNC(=O)c2occ(-c3ccccc3)c2-c2ccccc2)ccc1O
InChIKey: WRJKILCSUXIMOP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 428.44, ALogP 4.4, HBA 5, HBD 3, PSA 100.8, QED 0.41
Compound (SMILES): O=C(NNC(=O)c1occ(-c2ccccc2)c1-c1ccccc1)c1ccc(O)c(-c2ccccc2)c1
InChIKey: QPZXJVVKDGOAEQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.52, ALogP 6.06, HBA 4, HBD 3, PSA 91.57, QED 0.27
Compound (SMILES): O=C(NNC(=O)c1occc1-c1ccccc1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: BUDXBKRZWUDJFO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.32, ALogP 2.64, HBA 6, HBD 3, PSA 134.71, QED 0.48
Compound (SMILES): Cc1cccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)c1
InChIKey: LNKZJKAEWJRGOF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 381.34, ALogP 2.94, HBA 6, HBD 3, PSA 134.71, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: SHPBKXRTJSRXOJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 381.34, ALogP 2.94, HBA 6, HBD 3, PSA 134.71, QED 0.47
Compound (SMILES): COc1ccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: WLWGUKLSXBGTKX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 397.34, ALogP 2.64, HBA 7, HBD 3, PSA 143.94, QED 0.44
Compound (SMILES): O=C(NNC(=O)c1occc1-c1ccc(F)cc1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: CPDZXQLZWXDRGY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 385.31, ALogP 2.77, HBA 6, HBD 3, PSA 134.71, QED 0.47
Compound (SMILES): CCc1ccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: SSZMEBZRSSEYHK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 395.37, ALogP 3.2, HBA 6, HBD 3, PSA 134.71, QED 0.45
Compound (SMILES): CCCc1ccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: HIIHXFJANMZVSX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.4, ALogP 3.59, HBA 6, HBD 3, PSA 134.71, QED 0.42
Compound (SMILES): CC(C)c1ccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: LXZWYGKYMHGWRT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 409.4, ALogP 3.76, HBA 6, HBD 3, PSA 134.71, QED 0.43
Compound (SMILES): CCCCc1ccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: FDQHGPBWDBHZML-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 423.43, ALogP 3.98, HBA 6, HBD 3, PSA 134.71, QED 0.39
Compound (SMILES): CCCCCc1ccc(-c2ccoc2C(=O)NNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: XOVVMEVNXYGYEG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Displacement of [125I]glucagon from glucagon receptor in rat hepatocyte membranes after 30 mins by gamma-counting
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 437.45, ALogP 4.37, HBA 6, HBD 3, PSA 134.71, QED 0.27
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@H](N2CCOCC2)CC1.Cl
InChIKey: QHZBJTFVNNCNIJ-GNXQHMNLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 288.44, ALogP 2.72, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NC(=O)CCC2CCCC2)CC1.Cl
InChIKey: POYPDTXDBVYRTA-PGAIPDLDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 342.53, ALogP 4.47, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CN(C)C1(c2ccccc2)CCC(NCc2c[nH]c3ccccc23)CC1
InChIKey: SIMLFUJOTUODCL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 347.51, ALogP 4.66, HBA 2, HBD 2, PSA 31.06, QED 0.7
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NCCc2c[nH]c3ccccc23)CC1.Cl.Cl
InChIKey: ZDSRRNGYNZJQML-ICUYOSJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as stimulation of [35S]-GTPgammaS binding by scintillation proximity assay
Measurement: EC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 361.53, ALogP 4.7, HBA 2, HBD 2, PSA 31.06, QED 0.67
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@@H](NCCc2c[nH]c3ccc(F)cc23)CC1.Cl.Cl
InChIKey: ZWAUCSZYTUGMNU-ICUYOSJYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells after 90 mins
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 379.52, ALogP 4.84, HBA 2, HBD 2, PSA 31.06, QED 0.64