lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: YFLMLLFWUBMJHP-IRXDYDNUSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 466.56, ALogP 3.17, HBA 7, HBD 2, PSA 130.88, QED 0.44
Compound (SMILES): COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIKey: MFNRPVDJVZFOAE-IONYDWJHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 464.38, ALogP 0.08, HBA 12, HBD 6, PSA 192.44, QED 0.26
Compound (SMILES): COc1cc2c(c(OC)c1OC)[C@@H]1O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIKey: SMZVBROFVIWBJB-VKUPYFBZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.44, ALogP 1.27, HBA 10, HBD 2, PSA 129.98, QED 0.61
Compound (SMILES): COc1cc2c(c(OC)c1OC)[C@@H]1O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIKey: SOHPUUSQOUJRII-VKUPYFBZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate by Dixon plot analysis
Measurement: Ki = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 476.43, ALogP 0.98, HBA 11, HBD 3, PSA 150.21, QED 0.51
Compound (SMILES): COc1ccc(C(=O)OC[C@H]2O[C@H]3c4c(cc(OC)c(OC)c4OC)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc1
InChIKey: ZRKCDECVTHSDDS-WVIAUDPISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.46, ALogP 1.28, HBA 11, HBD 2, PSA 139.21, QED 0.54
Compound (SMILES): COc1cc2c(c(OC)c1OC)[C@@H]1O[C@H](COC(=O)c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIKey: XGYWJVNPPYQJFJ-VKUPYFBZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate by Dixon plot analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 492.43, ALogP 0.68, HBA 12, HBD 4, PSA 170.44, QED 0.33
Compound (SMILES): COc1ccc(C(=O)OC[C@H]2O[C@H]3c4c(cc(OC)c(OC)c4OC)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc1OC
InChIKey: KPYMWCYPYURTMO-LMXJMXIWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.49, ALogP 1.29, HBA 12, HBD 2, PSA 148.44, QED 0.48
Compound (SMILES): COc1cc(C(=O)OC[C@H]2O[C@H]3c4c(cc(OC)c(OC)c4OC)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)ccc1O
InChIKey: FDUGBWLAYRSJFX-WVIAUDPISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.46, ALogP 0.98, HBA 12, HBD 3, PSA 159.44, QED 0.46
Compound (SMILES): COc1ccc(C(=O)OC[C@H]2O[C@H]3c4c(cc(OC)c(OC)c4OC)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc1O
InChIKey: PVUCCSMGXSBYIC-WVIAUDPISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 506.46, ALogP 0.98, HBA 12, HBD 3, PSA 159.44, QED 0.46
Compound (SMILES): COc1cc(OC)cc(C(=O)OC[C@H]2O[C@H]3c4c(cc(OC)c(OC)c4OC)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)c1
InChIKey: DGISRGBHLPFQFH-LMXJMXIWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.49, ALogP 1.29, HBA 12, HBD 2, PSA 148.44, QED 0.48
Compound (SMILES): COc1cc(C(=O)OC[C@H]2O[C@H]3c4c(cc(OC)c(OC)c4OC)C(=O)O[C@@H]3[C@@H](O)[C@@H]2O)cc(OC)c1O
InChIKey: SRMDVTYUOHMUAQ-UNWCYWIFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.49, ALogP 0.99, HBA 13, HBD 3, PSA 168.67, QED 0.41
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CCCCl
InChIKey: YQXBYNPDPJTCPP-APYUEPQZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of 20S proteasome in HEK293 cells after 24 hrs by microscopic analysis
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.82, ALogP 1.75, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)C1CC1)NC(=O)[C@@H]2CCCl
InChIKey: VKEICTONBXTKAQ-OSTYVCCYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of 20S proteasome in HEK293 cells after 24 hrs by microscopic analysis
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 273.72, ALogP 0.19, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)Cc1ccccc1)NC(=O)[C@@H]2CCCl
InChIKey: HRTPTHJSXUCSAM-APYUEPQZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of 20S proteasome in HEK293 cells after 24 hrs by microscopic analysis
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 323.78, ALogP 1.02, HBA 4, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): C[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CC=O
InChIKey: ZKNUZDCMDFZBBY-GVARAGBVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome after 1 hr by luminescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 295.33, ALogP 0.32, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): COC(=O)C[C@H]1C(=O)N[C@@]2([C@@H](O)C3CCCCC3)C(=O)O[C@@]12C
InChIKey: VHQHZJZEZIDPLM-LVLWZLKYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome after 1 hr by luminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.36, ALogP 0.29, HBA 6, HBD 2, PSA 101.93, QED 0.72
Compound (SMILES): CC(C)(C)CN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: MZGSBTMNRARQLF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.55, ALogP 6.82, HBA 5, HBD 2, PSA 75.72, QED 0.38
Compound (SMILES): CC(C)CN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: WCFRBYYXLPOTLD-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500.52, ALogP 6.43, HBA 5, HBD 2, PSA 75.72, QED 0.39
Compound (SMILES): CCCN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: KGUGISQSUXCELA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 486.49, ALogP 6.18, HBA 5, HBD 2, PSA 75.72, QED 0.42
Compound (SMILES): CCN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: IBEOCEFZBWUPGD-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 472.47, ALogP 5.79, HBA 5, HBD 2, PSA 75.72, QED 0.47
Compound (SMILES): CC(C)N1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: ZRFOBQYMFDZANF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 486.49, ALogP 6.18, HBA 5, HBD 2, PSA 75.72, QED 0.44
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCNC2
InChIKey: RGFDGPZOFYWCTE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 444.41, ALogP 5.06, HBA 5, HBD 3, PSA 84.51, QED 0.51
Compound (SMILES): CC(C)(C)CCN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: CYVNFPFWQDJUSR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 528.58, ALogP 7.21, HBA 5, HBD 2, PSA 75.72, QED 0.34
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(Cc1ccccc1)C2
InChIKey: IJIDVLDTQYWFHT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 534.54, ALogP 6.97, HBA 5, HBD 2, PSA 75.72, QED 0.27
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(CCc1ccccc1)C2
InChIKey: FJJYRUPBDUQRHT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 548.57, ALogP 7.02, HBA 5, HBD 2, PSA 75.72, QED 0.25
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(Cc1ccccn1)C2
InChIKey: AAIWAZWDQMGABY-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 535.53, ALogP 6.37, HBA 6, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(Cc1cccnc1)C2
InChIKey: WOEQVMHBWZODLK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 535.53, ALogP 6.37, HBA 6, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(Cc1ccncc1)C2
InChIKey: PHCFRSQWJBBONG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 535.53, ALogP 6.37, HBA 6, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(Cc1ccccc1O)C2
InChIKey: DWAKQNBLHMBOPL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 550.54, ALogP 6.68, HBA 6, HBD 3, PSA 95.95, QED 0.24
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(Cc1cccc(O)c1)C2
InChIKey: LFXBSJJXYYSCJX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 550.54, ALogP 6.68, HBA 6, HBD 3, PSA 95.95, QED 0.24
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(Cc1ccc(O)cc1)C2
InChIKey: WVPLACJWBZEWJI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 550.54, ALogP 6.68, HBA 6, HBD 3, PSA 95.95, QED 0.24
Compound (SMILES): CC(C)(C)CN1Cc2cccc(Oc3ncccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C1
InChIKey: ZQYCYGZSRBLFBG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 500.52, ALogP 6.78, HBA 5, HBD 2, PSA 75.72, QED 0.39
Compound (SMILES): CC(C)CN1Cc2cccc(Oc3ncccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C1
InChIKey: OWHCVXJZOJEJCT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.49, ALogP 6.39, HBA 5, HBD 2, PSA 75.72, QED 0.4
Compound (SMILES): CN1Cc2cccc(Oc3ncccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C1C(C)(C)C
InChIKey: GHKPMDDCMGRGGC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 500.52, ALogP 6.95, HBA 5, HBD 2, PSA 75.72, QED 0.4
Compound (SMILES): CN1Cc2cccc(Oc3ncccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C1
InChIKey: ADXUNEPQWWLDEC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 444.41, ALogP 5.36, HBA 5, HBD 2, PSA 75.72, QED 0.55
Compound (SMILES): CC(C)(C)CN1CCC(c2ccccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KNECEHLDOUTFJU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 542.6, ALogP 7.64, HBA 5, HBD 2, PSA 75.72, QED 0.32
Compound (SMILES): CC(C)CN1CCC(c2ccccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: AQTOUSPLFRWUSY-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 528.58, ALogP 7.25, HBA 5, HBD 2, PSA 75.72, QED 0.32
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1ccccc1C1CCN(Cc2ccccc2)CC1
InChIKey: GTTXZQJMEXLDGZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells after 1 hr by scintillation counting method
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 562.59, ALogP 7.8, HBA 5, HBD 2, PSA 75.72, QED 0.23
Compound (SMILES): c1ccc(COc2ccc3c(c2)CCN(C2CCC2)CC3)cc1
InChIKey: IFLIPLANALCYLX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.44, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cc1
InChIKey: LRVWWERANFVJRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 293.41, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): c1cncc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)c1
InChIKey: DHTRCVPEAVZZEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 294.4, ALogP 3.83, HBA 3, HBD 0, PSA 25.36, QED 0.86
Compound (SMILES): c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: VLMHLPVAVZOVRR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 295.39, ALogP 3.22, HBA 4, HBD 0, PSA 38.25, QED 0.87
Compound (SMILES): c1cnc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIKey: AJPHJCCNCSJAFJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHOK1 cells assessed as inhibition of GTPgammaS binding
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 295.39, ALogP 3.22, HBA 4, HBD 0, PSA 38.25, QED 0.87
Compound (SMILES): c1cnn(-c2ccc(Oc3ccc4c(c3)CCN(C3CCC3)CC4)nc2)c1
InChIKey: ZQUHCMSLRYODBS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 360.46, ALogP 4.01, HBA 5, HBD 0, PSA 43.18, QED 0.7
Compound (SMILES): c1cc(-c2ccc(Oc3ccc4c(c3)CCN(C3CCC3)CC4)nc2)[nH]n1
InChIKey: UNXMMFNRDHRUHR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 360.46, ALogP 4.22, HBA 4, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): O=C1CCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: YFRBKEVUUCQYOW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to recombinant human H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 377.49, ALogP 3.95, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=C1OCCN1c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
InChIKey: QGVCGPOWPXHRNR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-R-alpha-ethylhistamine from histamine H3 receptor in rat cerebral cortical tissue membranes after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 379.46, ALogP 3.78, HBA 5, HBD 0, PSA 54.9, QED 0.81
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)CCC=C(CO)CO
InChIKey: ANARYCKWNGFEKA-IAAPYCHFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.64, ALogP 6.24, HBA 4, HBD 3, PSA 69.92, QED 0.35
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: QGDDDSACMVNOTI-TYYBOLKZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.61, ALogP 5.93, HBA 4, HBD 3, PSA 69.92, QED 0.38
Compound (SMILES): CC(=O)CN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O
InChIKey: UDHWNQLFPSBGMZ-CNXQJNQVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by spectrophotometry
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.57, ALogP 3.84, HBA 5, HBD 2, PSA 87.07, QED 0.73
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)Cc1ccc(O)c(Cl)c1
InChIKey: LNFDGLKYPWLQGX-CFWNRGJUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using z-Gly-Pro-Arg-4MbetaNA-acetate as substrate preincubated for 20 mins before substrate addition measured after 20 mins
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 643.19, ALogP 1.19, HBA 7, HBD 8, PSA 201.1, QED 0.09
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/CCCCCC/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: NTVOERCQNQYSIK-YHARCJFQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 382.42, ALogP 4.6, HBA 6, HBD 0, PSA 111, QED 0.24
Compound (SMILES): Oc1ccccc1CNCCCCNCc1ccccc1O
InChIKey: AVYDEJXAPPCWJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 300.4, ALogP 2.76, HBA 4, HBD 4, PSA 64.52, QED 0.54
Compound (SMILES): Oc1ccccc1CNCCCCCNCc1ccccc1O
InChIKey: JBHUFIMLAGWSDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 314.43, ALogP 3.15, HBA 4, HBD 4, PSA 64.52, QED 0.51
Compound (SMILES): Oc1ccccc1CNCCCCCCNCc1ccccc1O
InChIKey: DHSAOPPPTOFPHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 328.46, ALogP 3.54, HBA 4, HBD 4, PSA 64.52, QED 0.48
Compound (SMILES): Oc1ccccc1CNc1ccccc1NCc1ccccc1O
InChIKey: HGBSHORRPLIYFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 320.39, ALogP 4.32, HBA 4, HBD 4, PSA 64.52, QED 0.55
Compound (SMILES): Oc1ccccc1/C=N/CCCCC/N=C/c1ccccc1O
InChIKey: JDTPWGFQNPGGKT-OZNQKUEASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 310.4, ALogP 3.81, HBA 4, HBD 2, PSA 65.18, QED 0.58
Compound (SMILES): COc1cccc(/C=N/CC/N=C/c2cccc(OC)c2O)c1O
InChIKey: POOCDAFRRKDABS-AYKLPDECSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 328.37, ALogP 2.65, HBA 6, HBD 2, PSA 83.64, QED 0.6
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: FGQLNLNSOMKVOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor expressed in HEK293 cells coexpressing EBNA assessed as inhibition of 5-HT-induced IP metabolism incubated for 20 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 251.29, ALogP 1.67, HBA 1, HBD 2, PSA 81.47, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)oc1ccccc12
InChIKey: GVBZJGQHOZHADK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 253.26, ALogP 2, HBA 2, HBD 2, PSA 94.61, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)[nH]c1ccccc12
InChIKey: FVDABCZASVVGEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 252.28, ALogP 1.73, HBA 1, HBD 3, PSA 97.26, QED 0.45
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)Nc1ccccc1O2
InChIKey: JLNVKEUTCWCEKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 268.28, ALogP 1.95, HBA 3, HBD 3, PSA 102.73, QED 0.46
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)Oc1ccccc1N2
InChIKey: SWANADFGMOOSBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 268.28, ALogP 1.95, HBA 3, HBD 3, PSA 102.73, QED 0.46
Compound (SMILES): NC(N)=NC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: MYUBWXIRYYRNNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 265.27, ALogP 1.31, HBA 2, HBD 2, PSA 98.54, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C(O)c1ccccc1-2
InChIKey: KJPICQIEXXARFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor expressed in HEK293 cells coexpressing EBNA assessed as inhibition of 5-HT-induced IP metabolism incubated for 20 mins prior to substrate addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 267.29, ALogP 1.16, HBA 2, HBD 3, PSA 101.7, QED 0.53
Compound (SMILES): Cl.NC(N)=NC(=O)c1cccc2c1Cc1ccccc1-2
InChIKey: VPYKKGSVLOVFNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 251.29, ALogP 1.67, HBA 1, HBD 2, PSA 81.47, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)-c1ccccc1C2O
InChIKey: XOEJKNIOZRXCRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 267.29, ALogP 1.16, HBA 2, HBD 3, PSA 101.7, QED 0.53
Compound (SMILES): Cl.NC(N)=NC(=O)c1cccc2c1-c1ccccc1C2
InChIKey: HAQQGIBKDBQUPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 251.29, ALogP 1.67, HBA 1, HBD 2, PSA 81.47, QED 0.51
Compound (SMILES): Cl.NC(N)=NC(=O)/C=C/c1ccc2c(c1)C(O)c1ccccc1-2
InChIKey: GGLMMEQMJXWWBU-WVLIHFOGSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 293.33, ALogP 1.56, HBA 2, HBD 3, PSA 101.7, QED 0.44
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCC2CCNCC2)n1
InChIKey: HVIDXJFXDHKCMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.48, ALogP 3.16, HBA 6, HBD 3, PSA 74.76, QED 0.64
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@@H]2CC[C@@H](O)C2)n1
InChIKey: PUNWZJKAQIQKQL-ZIAGYGMSSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 327.43, ALogP 3.08, HBA 6, HBD 3, PSA 82.96, QED 0.68
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@H]2C[C@H](O)C2)n1
InChIKey: ZUKWHYJJSUVIEH-JOCQHMNTSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 313.41, ALogP 2.69, HBA 6, HBD 3, PSA 82.96, QED 0.68
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCCCO)n1
InChIKey: BQWLIDAUTKRGNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 301.39, ALogP 2.54, HBA 6, HBD 3, PSA 82.96, QED 0.62
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NCCCCO)n1
InChIKey: KKAICBOHJLVDCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 315.42, ALogP 2.94, HBA 6, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N2CCNCC2)n1
InChIKey: RTCOZPJVISFGRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.42, ALogP 2.16, HBA 6, HBD 2, PSA 65.97, QED 0.8
Compound (SMILES): CSc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: KUEUDYJDIPJMFW-HAQNSBGRSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.43, ALogP 2.98, HBA 6, HBD 2, PSA 70.93, QED 0.67
Compound (SMILES): CNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: JUUYWFQCWXBEPH-HAQNSBGRSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 299.38, ALogP 2.3, HBA 6, HBD 3, PSA 82.96, QED 0.8
Compound (SMILES): CCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: VMVCKKNFEIDAEX-JOCQHMNTSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 313.41, ALogP 2.69, HBA 6, HBD 3, PSA 82.96, QED 0.79
Compound (SMILES): CCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: IPLZGPIOLOENJW-HDJSIYSDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.43, ALogP 3.08, HBA 6, HBD 3, PSA 82.96, QED 0.76
Compound (SMILES): CCCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DBWBCGYTGWUQRF-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 355.49, ALogP 3.86, HBA 6, HBD 3, PSA 82.96, QED 0.62
Compound (SMILES): CCCC(C)Nc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: GJZCXJLZZFATOM-KURUOMIPSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 355.49, ALogP 3.85, HBA 6, HBD 3, PSA 82.96, QED 0.7
Compound (SMILES): CCCCN(C)c1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NZKWELHADKRVPQ-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.49, ALogP 3.49, HBA 6, HBD 2, PSA 74.17, QED 0.79
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(N3CCCCC3)ncc2-c2ccccn2)CC1
InChIKey: BXVCQFJVWUUMKU-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.47, ALogP 3.24, HBA 6, HBD 2, PSA 74.17, QED 0.88
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(NC3CCCCC3)ncc2-c2ccccn2)CC1
InChIKey: YYCBPQHVOAJHLZ-QAQDUYKDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 367.5, ALogP 4, HBA 6, HBD 3, PSA 82.96, QED 0.74
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)ncc2-c2ccccn2)CC1
InChIKey: OVPGPUIOPKYMQR-IYARVYRRSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.48, ALogP 3.87, HBA 6, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(NCCc3ccccc3)ncc2-c2ccccn2)CC1
InChIKey: MXSXJVUUCUTMAN-WGSAOQKQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.5, ALogP 3.91, HBA 6, HBD 3, PSA 82.96, QED 0.57
Compound (SMILES): OCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: CTKKZYMHCDCJTB-JOCQHMNTSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.4, ALogP 1.66, HBA 7, HBD 4, PSA 103.19, QED 0.64
Compound (SMILES): OCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: ISCXJKAZTPOPNW-HDJSIYSDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 343.43, ALogP 2.05, HBA 7, HBD 4, PSA 103.19, QED 0.57
Compound (SMILES): OCCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: RTLVYUQCERXOJO-SHTZXODSSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 357.46, ALogP 2.44, HBA 7, HBD 4, PSA 103.19, QED 0.54
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: DMDQOCLVSGUEJT-SHTZXODSSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.46, ALogP 3.47, HBA 6, HBD 3, PSA 82.96, QED 0.67
Compound (SMILES): CCCCNc1ncc(-c2cccnc2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: QFFRGXIFYGLMLF-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 341.46, ALogP 3.47, HBA 6, HBD 3, PSA 82.96, QED 0.67
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NC[C@H]2CC[C@H](N)CC2)n1
InChIKey: WORRXRIVSMTSEB-WKILWMFISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 354.5, ALogP 3.68, HBA 6, HBD 3, PSA 88.75, QED 0.63
Compound (SMILES): CCCCNc1ncc(-c2cc(CN3CCOCC3)ccn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: QBCMBQCPRNSFJE-MXVIHJGJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 440.59, ALogP 3.3, HBA 8, HBD 3, PSA 95.43, QED 0.51
Compound (SMILES): CCCCNc1ncc(-c2cccc(CN3CCOCC3)n2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: ZTFAJUAGQGVBCO-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 440.59, ALogP 3.3, HBA 8, HBD 3, PSA 95.43, QED 0.51
Compound (SMILES): CCCCNc1ncc(-c2ccc(CN3CCC(F)(F)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NEZRLVDPFUFEKB-MXVIHJGJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 474.6, ALogP 4.7, HBA 7, HBD 3, PSA 86.2, QED 0.45
Compound (SMILES): CCCCNc1ncc(-c2ccc(CN(C)C)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WQLWLOMHWYQNFN-IYARVYRRSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 398.56, ALogP 3.53, HBA 7, HBD 3, PSA 86.2, QED 0.56
Compound (SMILES): CCCCNc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: XEHHSTXCXVSYIR-IYARVYRRSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.63, ALogP 2.49, HBA 9, HBD 3, PSA 129.57, QED 0.45
Compound (SMILES): CCCCNc1ncc(-c2ccc(C(=O)NC3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WZSUDZDKYJWJPS-XUTJKUGGSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 481.65, ALogP 3.29, HBA 8, HBD 4, PSA 115.3, QED 0.4
Compound (SMILES): CCCCNc1ncc(-c2ccc(NC(=O)C3CCN(C)CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: BONBXBPLENOTTM-XUTJKUGGSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 481.65, ALogP 3.75, HBA 8, HBD 4, PSA 115.3, QED 0.4
Compound (SMILES): CCCCNc1ncc(-c2ccc(CNC3CCCCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: WERQRDFKILOXSK-HZCBDIJESA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.65, ALogP 4.89, HBA 7, HBD 4, PSA 94.99, QED 0.38
Compound (SMILES): CCCCNc1ncc(-c2ccc(CNC3CC3)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: PWOIRDUWFWWFMT-WGSAOQKQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.57, ALogP 3.72, HBA 7, HBD 4, PSA 94.99, QED 0.44
Compound (SMILES): CCCCNc1ncc(-c2ccc(CNCCO)cn2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: NLXWFBBYANWXPR-IYARVYRRSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.55, ALogP 2.55, HBA 8, HBD 5, PSA 115.22, QED 0.36
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(NC2CCCCC2)n1
InChIKey: CURNCKHFJSIYBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.46, ALogP 4.5, HBA 5, HBD 2, PSA 62.73, QED 0.73
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: JNYMZWUOQWXOII-SHTZXODSSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro-3 kinase (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by microfluidic capillary electrophoresis assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.48, ALogP 3.43, HBA 6, HBD 3, PSA 88.75, QED 0.67