lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: FQYDWPUFKSYEEG-ONGXEEELSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Tight binding inhibition of human matriptase expressed in Drosophila melanogaster S2 cells using Boc-QAR-AMC as substrate incubated for 15 mins prior to substrate addition measured for 30 mins by fluorimetric analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 362.46, ALogP 0.57, HBA 6, HBD 5, PSA 146.98, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)c1nc2ccccc2s1
InChIKey: MAJHCCQPIDXPAN-QMMMGPOBSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Mixed inhibition of human matriptase expressed in Drosophila melanogaster S2 cells using Boc-QAR-AMC as substrate by fluorimetric analysis
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 291.38, ALogP 1.07, HBA 5, HBD 4, PSA 117.88, QED 0.27
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(Cl)cc2NC(=S)C1c1ccc(Cl)cc1
InChIKey: NEXMNIQEJWBCSO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 519.84, ALogP 6.5, HBA 4, HBD 1, PSA 58.64, QED 0.31
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cccc(Cl)c2NC(=S)C1c1ccc(Cl)cc1
InChIKey: FALALMAPVFZVGJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 519.84, ALogP 6.5, HBA 4, HBD 1, PSA 58.64, QED 0.31
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)ccc2NC(=S)C1c1ccc(Cl)cc1
InChIKey: ROCKDFSXPIQWDD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 519.84, ALogP 6.5, HBA 4, HBD 1, PSA 58.64, QED 0.31
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(F)cc2NC(=S)C1c1ccc(Cl)cc1
InChIKey: CIUSCLQUSDSXLH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 503.38, ALogP 5.98, HBA 4, HBD 1, PSA 58.64, QED 0.35
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(F)c(F)cc2NC(=S)C1c1ccc(Cl)cc1
InChIKey: WRYKQKGTDQVJIF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 521.37, ALogP 6.12, HBA 4, HBD 1, PSA 58.64, QED 0.33
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JRNGHBUUFQDBPT-ONIAQPFYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Tight binding inhibition of human matriptase expressed in Drosophila melanogaster S2 cells using Boc-QAR-AMC as substrate incubated for 15 mins prior to substrate addition measured for 30 mins by fluorimetric analysis
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 646.78, ALogP -1.93, HBA 10, HBD 11, PSA 310.17, QED 0.03
Compound (SMILES): C[C@@H](Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-LLVKDONJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@H](Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-NSHDSACASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cells after 30 mins by scintillation counting
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O
InChIKey: CTXXRFMWLCYUQN-UHFFFAOYSA-N
Target: Snake venom metalloproteinase BaP1 (SINGLE PROTEIN), Bothrops asper
UniProt: P83512
Assay: Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectrophotometry
Measurement: IC50 = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: VADJYDCOPHYGLE-PMVMPFDFSA-N
Target: Snake venom metalloproteinase BaP1 (SINGLE PROTEIN), Bothrops asper
UniProt: P83512
Assay: Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectrophotometry
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 479.58, ALogP 1.8, HBA 5, HBD 6, PSA 149.34, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NO
InChIKey: UOKONXVVADNCNQ-IHPCNDPISA-N
Target: Snake venom metalloproteinase BaP1 (SINGLE PROTEIN), Bothrops asper
UniProt: P83512
Assay: Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectrophotometry
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 469.55, ALogP 0.52, HBA 6, HBD 7, PSA 178.02, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NO
InChIKey: DZWQLLAUWXWUFB-PMVMPFDFSA-N
Target: Snake venom metalloproteinase BaP1 (SINGLE PROTEIN), Bothrops asper
UniProt: P83512
Assay: Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectrophotometry
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 495.58, ALogP 1.51, HBA 6, HBD 7, PSA 169.57, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: PDCBRTORNXRNSI-ACRUOGEOSA-N
Target: Snake venom metalloproteinase BaP1 (SINGLE PROTEIN), Bothrops asper
UniProt: P83512
Assay: Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.54, ALogP 1.32, HBA 5, HBD 5, PSA 133.55, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NO
InChIKey: NMHCQKUAHBPADP-ACRUOGEOSA-N
Target: Snake venom metalloproteinase BaP1 (SINGLE PROTEIN), Bothrops asper
UniProt: P83512
Assay: Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectrophotometry
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 456.54, ALogP 1.03, HBA 6, HBD 6, PSA 153.78, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NO
InChIKey: DRLJMSOIEJVVCY-ULQDDVLXSA-N
Target: Snake venom metalloproteinase BaP1 (SINGLE PROTEIN), Bothrops asper
UniProt: P83512
Assay: Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incubated for 30 mins prior to substrate addition by fluorescence spectrophotometry
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 449.56, ALogP -0.66, HBA 6, HBD 8, PSA 195.45, QED 0.06
Compound (SMILES): N#Cc1cccc(C#Cc2cccc(C#N)n2)c1
InChIKey: BKFUPPQEMJGYAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 229.24, ALogP 2.22, HBA 3, HBD 0, PSA 60.47, QED 0.65
Compound (SMILES): N#Cc1cccc(C#Cc2cccc(CO)n2)c1
InChIKey: IMARDXBCTPJHPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 234.26, ALogP 1.85, HBA 3, HBD 1, PSA 56.91, QED 0.77
Compound (SMILES): COc1cccc(C#Cc2cccc(C#N)c2)n1
InChIKey: SPSDUBTYNMELGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 234.26, ALogP 2.36, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): CC(=O)c1cccc(C#Cc2cccc(C#N)c2)n1
InChIKey: GSBDMXMGXBSJIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 246.27, ALogP 2.56, HBA 3, HBD 0, PSA 53.75, QED 0.57
Compound (SMILES): N#Cc1cccc(C#Cc2cccc(F)n2)c1
InChIKey: HSNCZSOZYYJFJF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 222.22, ALogP 2.49, HBA 2, HBD 0, PSA 36.68, QED 0.51
Compound (SMILES): CCc1cccc(C#Cc2cccc(C#N)c2)n1
InChIKey: MTBVFNCLKSREOT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 232.29, ALogP 2.92, HBA 2, HBD 0, PSA 36.68, QED 0.71
Compound (SMILES): CCCCc1cccc(C#Cc2cccc(C#N)c2)n1
InChIKey: AFBPMPLJMLNEHH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 260.34, ALogP 3.7, HBA 2, HBD 0, PSA 36.68, QED 0.79
Compound (SMILES): COc1cc(C#N)cc(C#Cc2cccc(C)n2)c1
InChIKey: LVHUZRZGIPPLFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 248.28, ALogP 2.67, HBA 3, HBD 0, PSA 45.91, QED 0.73
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2cccc(C#N)n2)c1
InChIKey: DUKGFMFYZDDUHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 247.23, ALogP 2.36, HBA 3, HBD 0, PSA 60.47, QED 0.67
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2cccc(CO)n2)c1
InChIKey: HLZCPHUETPPBIE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 252.25, ALogP 1.98, HBA 3, HBD 1, PSA 56.91, QED 0.79
Compound (SMILES): COc1cccc(C#Cc2cc(F)cc(C#N)c2)n1
InChIKey: ZWPRHYQYMBGZFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 252.25, ALogP 2.5, HBA 3, HBD 0, PSA 45.91, QED 0.73
Compound (SMILES): CC(=O)c1cccc(C#Cc2cc(F)cc(C#N)c2)n1
InChIKey: RCPZMEJYUMYIEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 264.26, ALogP 2.69, HBA 3, HBD 0, PSA 53.75, QED 0.59
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2cccc(F)n2)c1
InChIKey: CQTXFPRATVIFMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 240.21, ALogP 2.63, HBA 2, HBD 0, PSA 36.68, QED 0.52
Compound (SMILES): N#Cc1cncc(C#Cc2cccc(C#N)n2)c1
InChIKey: UVEUCGSHWPPLCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 230.23, ALogP 1.62, HBA 4, HBD 0, PSA 73.36, QED 0.64
Compound (SMILES): N#Cc1cncc(C#Cc2cccc(CO)n2)c1
InChIKey: AORKAQCDGHWTHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 235.25, ALogP 1.24, HBA 4, HBD 1, PSA 69.8, QED 0.75
Compound (SMILES): COc1cccc(C#Cc2cncc(C#N)c2)n1
InChIKey: KAPLCNUZQYUZNG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 235.25, ALogP 1.76, HBA 4, HBD 0, PSA 58.8, QED 0.71
Compound (SMILES): N#Cc1cccc(C#Cc2cc(F)cc(C(N)=O)c2)n1
InChIKey: ICKZZSYLGSPEHR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.25, ALogP 1.59, HBA 3, HBD 1, PSA 79.77, QED 0.79
Compound (SMILES): N#Cc1cccc(C#Cc2cccc(C(N)=O)c2)n1
InChIKey: MHNXPHGNQWOBOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.26, ALogP 1.45, HBA 3, HBD 1, PSA 79.77, QED 0.77
Compound (SMILES): Cn1c(C(=O)O)cc2cc(O)c(O)cc21
InChIKey: LKKBPYKGIFSFTQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 207.19, ALogP 1.29, HBA 4, HBD 3, PSA 82.69, QED 0.62
Compound (SMILES): CCn1c(C(=O)O)cc2cc(O)c(O)cc21
InChIKey: UEDKWJDOUGYJQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 221.21, ALogP 1.77, HBA 4, HBD 3, PSA 82.69, QED 0.67
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2n1Cc1ccccc1
InChIKey: IWVQUUVAGPAIOO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 283.28, ALogP 2.8, HBA 4, HBD 3, PSA 82.69, QED 0.65
Compound (SMILES): Cc1ccc(Cn2c(C(=O)O)cc3cc(O)c(O)cc32)cc1
InChIKey: MDNFKSMUNQDUEM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 297.31, ALogP 3.11, HBA 4, HBD 3, PSA 82.69, QED 0.65
Compound (SMILES): O=C(Cn1c(C(=O)O)cc2cc(O)c(O)cc21)c1ccccc1
InChIKey: KGNDSSNOKGLXAQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 311.29, ALogP 2.63, HBA 5, HBD 3, PSA 99.76, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Cn2c(C(=O)O)cc3cc(O)c(O)cc32)cc1
InChIKey: HZQATECBCJGZIB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.32, ALogP 2.94, HBA 5, HBD 3, PSA 99.76, QED 0.51
Compound (SMILES): O=C(O)c1[nH]c2cc(O)c(O)cc2c1Br
InChIKey: IWDWNSIBYXXQMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 272.05, ALogP 2.04, HBA 3, HBD 4, PSA 93.55, QED 0.6
Compound (SMILES): COC(=O)C(c1ccc(F)cc1)N1C(=O)c2ccc(Cl)cc2NC(=S)C1c1ccc(F)cc1
InChIKey: WHRXCDSWFWIGGJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 486.93, ALogP 5.47, HBA 4, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): COC(=O)C(c1ccc(F)cc1)N1C(=O)c2cc(Cl)ccc2NC(=S)C1c1ccc(Cl)cc1
InChIKey: IIVLCPFWULYALQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 503.38, ALogP 5.98, HBA 4, HBD 1, PSA 58.64, QED 0.35
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cccc(OC)c2NC(=S)C1c1ccc(Cl)cc1
InChIKey: HNXXHZFPVSIOQQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 515.42, ALogP 5.85, HBA 5, HBD 1, PSA 67.87, QED 0.34
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(C(F)(F)F)cc2NC(=S)C1c1ccc(Cl)cc1
InChIKey: KBEGAMLYWGDXDB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 553.39, ALogP 6.86, HBA 4, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): COC(=O)C(c1ccc(F)cc1)N1C(=O)c2ccc(C(F)(F)F)cc2NC(=S)C1c1ccc(Cl)cc1
InChIKey: CEJQMALQGMVVLS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 536.93, ALogP 6.35, HBA 4, HBD 1, PSA 58.64, QED 0.24
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(OC)cc2NC(=S)C1c1ccc(Cl)cc1
InChIKey: SOCGYKSWZHVIGP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 515.42, ALogP 5.85, HBA 5, HBD 1, PSA 67.87, QED 0.34
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cccc(C)c2NC(=S)C1c1ccc(Cl)cc1
InChIKey: FETFMRQTYAUOQK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 499.42, ALogP 6.15, HBA 4, HBD 1, PSA 58.64, QED 0.34
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(C)ccc2NC(=S)C1c1ccc(Cl)cc1
InChIKey: AZLVYDXEKJXNQE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 499.42, ALogP 6.15, HBA 4, HBD 1, PSA 58.64, QED 0.34
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(F)ccc2NC(=S)C1c1ccc(Cl)cc1
InChIKey: VTEPOEPLGVFUFO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 503.38, ALogP 5.98, HBA 4, HBD 1, PSA 58.64, QED 0.35
Compound (SMILES): COC(=O)C(c1ccc(F)cc1)N1C(=O)c2ccc(F)cc2NC(=S)C1c1ccc(Cl)cc1
InChIKey: PXPKFVPMLRMAMU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 486.93, ALogP 5.47, HBA 4, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(Br)cc2NC(=S)C1c1ccc(Cl)cc1
InChIKey: MEGSHHRTRATOHX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 564.29, ALogP 6.61, HBA 4, HBD 1, PSA 58.64, QED 0.29
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(Cl)cc2NC(=S)C1c1ccc(C(F)(F)F)cc1
InChIKey: NLDNWZLFIYLVPW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 553.39, ALogP 6.86, HBA 4, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): Nc1n[nH]c2nc(Nc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)ncc12
InChIKey: GAOZHXLWEXPTEU-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 412.82, ALogP 4.12, HBA 6, HBD 5, PSA 133.64, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(Nc2ncc3c(N)n[nH]c3n2)c1)c1ccccc1
InChIKey: BUVVCBTZYXTSHY-GFCCVEGCSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 388.44, ALogP 3.56, HBA 6, HBD 5, PSA 133.64, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncc4c(N)n[nH]c4n3)c2)n[nH]1
InChIKey: AORPMCLTISKSFU-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.45, ALogP 3.34, HBA 7, HBD 6, PSA 162.32, QED 0.3
Compound (SMILES): Nc1n[nH]c2nc(Nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)ncc12
InChIKey: CMZDJOPDAAAGNZ-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.82, ALogP 4.12, HBA 6, HBD 5, PSA 133.64, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)Nc1ccc(Nc2ncc3c(N)n[nH]c3n2)cc1)c1ccccc1
InChIKey: XUUHPPLVUFQCHZ-GFCCVEGCSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.44, ALogP 3.56, HBA 6, HBD 5, PSA 133.64, QED 0.35
Compound (SMILES): O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1ccccc1
InChIKey: NWFBRGQEFHGLGI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.26, ALogP 2.94, HBA 3, HBD 4, PSA 93.55, QED 0.54
Compound (SMILES): O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1cccc(Cl)c1
InChIKey: KRXIDEWTHYLAES-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 303.7, ALogP 3.6, HBA 3, HBD 4, PSA 93.55, QED 0.54
Compound (SMILES): O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1cccnc1
InChIKey: VHTLJBKAJXBJBY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 270.24, ALogP 2.34, HBA 4, HBD 4, PSA 106.44, QED 0.53
Compound (SMILES): O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1ccsc1
InChIKey: BXECWMMWBPCAOY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 275.29, ALogP 3.01, HBA 4, HBD 4, PSA 93.55, QED 0.54
Compound (SMILES): O=C(O)c1cccc(-c2c(C(=O)O)[nH]c3cc(O)c(O)cc23)c1
InChIKey: OZUWFBGVKCANNG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.27, ALogP 2.64, HBA 4, HBD 5, PSA 130.85, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-c2c(C(=O)O)[nH]c3cc(O)c(O)cc23)cc1
InChIKey: PAASXQYAKXYCKY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.27, ALogP 2.64, HBA 4, HBD 5, PSA 130.85, QED 0.47
Compound (SMILES): O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1cc(Cl)cc(Cl)c1
InChIKey: XAOPRVDPOFFIAN-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 338.15, ALogP 4.25, HBA 3, HBD 4, PSA 93.55, QED 0.53
Compound (SMILES): O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1cc(F)cc(F)c1
InChIKey: DFOHFXJPRRQDAG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 305.24, ALogP 3.22, HBA 3, HBD 4, PSA 93.55, QED 0.55
Compound (SMILES): O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1ccc(Cl)cc1
InChIKey: SKDZDWQIIWQUEP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 303.7, ALogP 3.6, HBA 3, HBD 4, PSA 93.55, QED 0.54
Compound (SMILES): O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1ccc(C(F)(F)F)cc1
InChIKey: GPQXWAUBDAJQPK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.25, ALogP 3.96, HBA 3, HBD 4, PSA 93.55, QED 0.53
Compound (SMILES): Cc1c(C(=O)O)oc2cc(O)c(O)cc12
InChIKey: CPHQVYHVVKBTJH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 208.17, ALogP 1.85, HBA 4, HBD 3, PSA 90.9, QED 0.62
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2s1
InChIKey: WXMGXZXENPTLLY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells measured after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 210.21, ALogP 2.01, HBA 4, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): Cc1c(C(=O)O)sc2cc(O)c(O)cc12
InChIKey: VLRACFLLFIANHE-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in U2OS cells coexpressing Gal4-VP16/beta-arrestin fusion protein after 5 hrs by tango beta-arrestin translocation reporter gene assay
Measurement: EC50 = 90600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 224.24, ALogP 2.32, HBA 4, HBD 3, PSA 77.76, QED 0.65
Compound (SMILES): Cc1c(C(=O)O)sc2cc(Br)c(O)c(Br)c12
InChIKey: UFLZBPZSKYZRRI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in U2OS cells coexpressing Gal4-VP16/beta-arrestin fusion protein after 5 hrs by tango beta-arrestin translocation reporter gene assay
Measurement: EC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 366.03, ALogP 4.14, HBA 3, HBD 2, PSA 57.53, QED 0.8
Compound (SMILES): CCOc1nc(NCCc2ccccc2)cc(N)c1C#N
InChIKey: ZCRBGKLRDJDKNG-UHFFFAOYSA-N
Target: Small ribosomal subunit protein eS27 (SINGLE PROTEIN), Homo sapiens
UniProt: P42677
Assay: Inhibition of Mps1-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.35, ALogP 2.59, HBA 5, HBD 2, PSA 83.96, QED 0.85
Compound (SMILES): CCOc1nc(Nc2ccccc2)cc(N)c1C#N
InChIKey: SDLRWVPQOBBMSJ-UHFFFAOYSA-N
Target: Small ribosomal subunit protein eS27 (SINGLE PROTEIN), Homo sapiens
UniProt: P42677
Assay: Inhibition of Mps1-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 254.29, ALogP 2.68, HBA 5, HBD 2, PSA 83.96, QED 0.88
Compound (SMILES): CCOc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
InChIKey: JUNWGTQNFTURHK-UHFFFAOYSA-N
Target: Small ribosomal subunit protein eS27 (SINGLE PROTEIN), Homo sapiens
UniProt: P42677
Assay: Inhibition of Mps1-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 297.32, ALogP 1.78, HBA 6, HBD 3, PSA 127.05, QED 0.77
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
InChIKey: XDEFNAWAKYQBQY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: TTK Enzyme Assay: The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP® assay (Molecular Devices, Sunnyvale, Calif., U.S.A.). Compounds were dissolved in 100% dimethylsulfoxide (DMSO). At the day of the experiment, the compound stock was diluted in 3.16 fold steps in 100% DMSO, to obtain a 10-point dilution series, followed by further dilution in IMAP reaction buffer, which consists of 10 mM Tris-HCl, pH 7.5, 10 mM MgCl2, 0.01% Tween-20, 0.1% NaN3 and 1 mM freshly prepared dithiothreitol. Compound solution was mixed with an equal volume of full-length TTK enzyme in IMAP reaction buffer. After pre-incubation of 1 hour in the dark at room temperature, fluorescein-labeled MBP-derived substrate peptide (Molecular Devices) was added and ATP to start the reaction. Final enzyme concentration was 3.9 nM, final substrate concentration 50 nM, and final ATP concentration was 5 μM. The reaction was allowed to proceed for 2 hours at room temperature in the dark. The reaction was stopped by quenching with IMAP progressive binding solution according to the protocol of the manufacturer (Molecular Devices). Fluorescein polarization was measured on an Envision multimode reader (Perkin Elmer, Waltham, Mass., USA). Dose-response curves were fitted to a four-parameter logarithmic equation in XLfit 5 (ID Business Solutions, Ltd., Guildford, U.K.).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 324.39, ALogP 2.59, HBA 6, HBD 4, PSA 129.85, QED 0.68
Compound (SMILES): Nc1nc2nc(C(=O)NCc3c[nH]nn3)cnc2c(=O)[nH]1
InChIKey: IOLZYHQWMHJFBL-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricinus communis ricin toxin A after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 287.24, ALogP -1.66, HBA 8, HBD 4, PSA 168.22, QED 0.44
Compound (SMILES): Nc1nc2nc(C(=O)NCc3ccc(C(=O)NCCNc4ccccc4)o3)cnc2c(=O)[nH]1
InChIKey: ISNYIRUAGWRLMS-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricinus communis ricin toxin A after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 448.44, ALogP 0.66, HBA 9, HBD 5, PSA 180.92, QED 0.24
Compound (SMILES): Nc1nc2nc(C(=O)NCc3cn(CSc4ccccc4)nn3)cnc2c(=O)[nH]1
InChIKey: PXFUTODXOIIQJL-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Inhibition of Ricinus communis ricin toxin A after 90 mins by luciferase reporter gene assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 409.44, ALogP 0.57, HBA 10, HBD 3, PSA 157.36, QED 0.39
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(Cl)cc2NC(=S)C1c1ccc(OC)cc1
InChIKey: JYOIWJYTIQLODF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 515.42, ALogP 5.85, HBA 5, HBD 1, PSA 67.87, QED 0.34
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(Cl)cc2N=C(SC)C1c1ccc(Cl)cc1
InChIKey: QECOUAYDVXYVCR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 533.86, ALogP 7.15, HBA 5, HBD 0, PSA 58.97, QED 0.33
Compound (SMILES): CCOC(=O)CSC1=Nc2cc(OC)ccc2C(=O)N(C(C(=O)OC)c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIKey: QPTHMRDIMGXPRI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 601.51, ALogP 6.44, HBA 8, HBD 0, PSA 94.5, QED 0.27
Compound (SMILES): CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: OYNJUFHNXILXDR-NFIDOXACSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 361.41, ALogP 1.18, HBA 7, HBD 3, PSA 96.09, QED 0.59
Compound (SMILES): CNc1nc(C#Cc2ccccc2Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: BMBOCACXLYBILE-RBGFHWGBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 395.85, ALogP 1.83, HBA 7, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): CONc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: BLFOHLWQFMLDAJ-NFIDOXACSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.4, ALogP 1.11, HBA 8, HBD 3, PSA 105.32, QED 0.46
Compound (SMILES): CONc1nc(C#Cc2ccccc2Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: XJRDLTFJYSVTSU-RBGFHWGBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 8.52 nM (pChEMBL 8.069999694824219)
Descriptors: MW 411.85, ALogP 1.77, HBA 8, HBD 3, PSA 105.32, QED 0.45
Compound (SMILES): CCNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: ZLBANYBSLCWBMC-MFVLPEOLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.43, ALogP 1.57, HBA 7, HBD 3, PSA 96.09, QED 0.6
Compound (SMILES): CCNc1nc(C#Cc2ccccc2Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: LJBWDPHNRHYITG-KFNRRLBXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 409.88, ALogP 2.22, HBA 7, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(C#Cc3ccccc3)nc21
InChIKey: VWOHRLFZGZDIDJ-CQRLQNNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 471.95, ALogP 3.4, HBA 7, HBD 3, PSA 96.09, QED 0.39
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(C#Cc3ccc(F)c(F)c3)nc21
InChIKey: XKRDCKIVPOWNFM-QSJAHPCTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 507.93, ALogP 3.68, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): CC(=O)NCC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: XNXGFQKHBSEETN-CWNQJQRUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 454.57, ALogP 1.8, HBA 6, HBD 3, PSA 103.67, QED 0.59
Compound (SMILES): CC(=O)N(C)CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: NQPGXETXUWTMSR-PVTQMLBVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 468.6, ALogP 2.15, HBA 6, HBD 2, PSA 94.88, QED 0.65
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CNC(N)=O)cc2ccccc21
InChIKey: BUZNVPUKPLGXLL-SKDQJUDHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.56, ALogP 1.34, HBA 6, HBD 4, PSA 129.69, QED 0.5
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN(C)C(N)=O)cc2ccccc21
InChIKey: AVZUGRHTQHJRHT-RKZNWXTNSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.59, ALogP 1.68, HBA 6, HBD 3, PSA 120.9, QED 0.57
Compound (SMILES): CNC(=O)NCC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: KGYFYWOINIACPZ-RKZNWXTNSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 469.59, ALogP 1.6, HBA 6, HBD 4, PSA 115.7, QED 0.49
Compound (SMILES): CNC(=O)N(C)CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: BEBXQYPZPVPBBW-CWNQJQRUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 483.61, ALogP 1.94, HBA 6, HBD 3, PSA 106.91, QED 0.56
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN(C)C(=O)N(C)C)cc2ccccc21
InChIKey: NTAPIBLFXPPPJL-PVTQMLBVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.64, ALogP 2.28, HBA 6, HBD 2, PSA 98.12, QED 0.61
Compound (SMILES): COC(=O)N(C)CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIKey: OUSYXDUCRXSRPV-CWNQJQRUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.6, ALogP 2.37, HBA 7, HBD 2, PSA 104.11, QED 0.63
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CNS(C)(=O)=O)cc2ccccc21
InChIKey: HQAAHXXATSZWOJ-RKZNWXTNSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.63, ALogP 1.22, HBA 7, HBD 3, PSA 120.74, QED 0.51
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: HXLOHDZQBKCUCR-CWNQJQRUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.65, ALogP 1.56, HBA 7, HBD 2, PSA 111.95, QED 0.56
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@H](O)CN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: HXLOHDZQBKCUCR-PLACYPQZSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.65, ALogP 1.56, HBA 7, HBD 2, PSA 111.95, QED 0.56
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: HXLOHDZQBKCUCR-WOZUAGRISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 504.65, ALogP 1.56, HBA 7, HBD 2, PSA 111.95, QED 0.56
Compound (SMILES): O=C(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIKey: KTZBSMNIDRHAES-OYOASDFGSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant KLK5 expressed in insect cell/baculovirus using Abz-KLYSSKQ-EDDnp as substrate by FRET analysis
Measurement: IC50 = 99200 nM (pChEMBL 4)
Descriptors: MW 490.58, ALogP 3.39, HBA 6, HBD 2, PSA 85.89, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIKey: CYVGMEDOAWDGPP-OYOASDFGSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant KLK5 expressed in insect cell/baculovirus using Abz-KLYSSKQ-EDDnp as substrate by FRET analysis
Measurement: IC50 = 99100 nM (pChEMBL 4)
Descriptors: MW 474.51, ALogP 2.92, HBA 6, HBD 2, PSA 99.03, QED 0.49