lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2nc(N3CCOCC3)n3nc(-c4ccco4)nc3c21
InChIKey: IBTVWJBTRQGRMW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.33, ALogP 1.11, HBA 9, HBD 0, PSA 86.51, QED 0.55
Compound (SMILES): CN1CCN(c2nc3cnn(C)c3c3nc(-c4ccco4)nn23)CC1
InChIKey: DGFOJUXGIXXUMW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.38, ALogP 1.02, HBA 9, HBD 0, PSA 80.52, QED 0.54
Compound (SMILES): Cn1ncc2nc(N3CCN(c4ccccc4)CC3)n3nc(-c4ccco4)nc3c21
InChIKey: TUNDWJHORKLNNE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production by competition protein binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.45, ALogP 2.6, HBA 9, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2)NO
InChIKey: PTSASYUIHCGRFT-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 using carboxyfluorescein-labeled peptide as substrate after 17 hrs by fluorescence assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 392.45, ALogP 3.21, HBA 5, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)ccc12
InChIKey: CQKHENXHLAUMBH-JKNOJPNLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 322.31, ALogP 0.31, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)ccc12
InChIKey: JWIYLOHVJDJZOQ-QZKOUSHUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 308.29, ALogP -0.08, HBA 7, HBD 3, PSA 109.36, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: JWIYLOHVJDJZOQ-KAOXEZKKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 308.29, ALogP -0.08, HBA 7, HBD 3, PSA 109.36, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: UQYNRUGJGAGAFC-QVMZXLCESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 500.45, ALogP -2.9, HBA 13, HBD 7, PSA 208.74, QED 0.2
Compound (SMILES): COc1cc2oc(=O)ccc2cc1C(O)CC(C)C
InChIKey: ZRXJDVGAMZQYJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 after 6 hrs by stopped flow CO2 hydration assay
Measurement: Ki = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 262.31, ALogP 2.88, HBA 4, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): Clc1ccc(OCCCN2CC=CCC2)c(Cl)c1
InChIKey: BDBKTQWAORGGJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells using kynuramine as substrate by Kitz-Wilson plot analysis
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 286.2, ALogP 4.02, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)NC(c1ccc(Cl)cc1)C(F)F
InChIKey: HFGYUSWPDIQUCY-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated conversion of Ang3 to Ang(2-7) in mouse plasma
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.9, ALogP 5.03, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCCCCCCCCCO[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIKey: OVELKYFJTHHGDH-WDSOQIARSA-N
Target: Glutathione S-transferase Mu 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09488
Assay: Competitive inhibition of human GSTM1 using GSH as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 356.46, ALogP 2.31, HBA 6, HBD 2, PSA 93.06, QED 0.41
Compound (SMILES): NC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: DZFFBPVWOUUHPX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 354.44, ALogP 2.48, HBA 6, HBD 2, PSA 94.47, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: JNNQSTULXLHQBB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 368.46, ALogP 2.74, HBA 6, HBD 2, PSA 80.48, QED 0.74
Compound (SMILES): CCNC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: MWEYUGKSUFPEAR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 382.49, ALogP 3.13, HBA 6, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): Nc1ncc(C(=O)Nc2ccccc2)c2sc(-c3ccc(N4CCOCC4)cc3)cc12
InChIKey: JCLVRHLKXKPHHX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.53, ALogP 4.63, HBA 6, HBD 2, PSA 80.48, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: XLCLFBILYNYYBD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.54, ALogP 3.91, HBA 6, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): CN(C)C(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12
InChIKey: VBGSAFBRLRCZEW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 382.49, ALogP 3.08, HBA 6, HBD 1, PSA 71.69, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccccc3)sc12
InChIKey: VKVXEWNGPFYOGR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 283.36, ALogP 2.91, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(C)cc3)sc12
InChIKey: YGCHDCFSEVMWGM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.38, ALogP 3.21, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(C(C)(C)C)cc3)sc12
InChIKey: YOVOSWQKQOPRCG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.46, ALogP 4.2, HBA 4, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(OC(F)(F)F)cc3)sc12
InChIKey: ZYYHYWCLONWJSJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.35, ALogP 3.8, HBA 5, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(C(C)(C)C#N)cc3)sc12
InChIKey: XISWHQQHCZRLLC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 350.45, ALogP 3.71, HBA 5, HBD 2, PSA 91.8, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
InChIKey: FVVCSMCEMMLEGG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.54, ALogP 2.98, HBA 6, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCO)c3s2)cc1
InChIKey: CXVHVGLFXSFLSB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 448.57, ALogP 2.34, HBA 7, HBD 4, PSA 134.41, QED 0.46
Compound (SMILES): COCCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
InChIKey: PYAGKUPDMHSDNB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 462.6, ALogP 3, HBA 7, HBD 3, PSA 123.41, QED 0.46
Compound (SMILES): CN(C)CCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
InChIKey: NBIYPVUMBLBZST-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 475.64, ALogP 2.91, HBA 7, HBD 3, PSA 117.42, QED 0.48
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCN4CCCCC4)c3s2)cc1
InChIKey: LBLDKNCNFRSBBM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 515.71, ALogP 3.84, HBA 7, HBD 3, PSA 117.42, QED 0.44
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCN4CCOCC4)c3s2)cc1
InChIKey: ILYLHLOBPWMKMH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 517.68, ALogP 2.68, HBA 8, HBD 3, PSA 126.65, QED 0.44
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCCN4CCOCC4)c3s2)cc1
InChIKey: DDQMAQPUXCDQSZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant N-terminal GST-tagged TYK2 expressed in Sf9 cells using Biotin-LC-EQEDEPEGDYFEWLE as substrate after 90 mins by TR-FRET assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 531.7, ALogP 3.07, HBA 8, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: CAIGVNVLJGDZSF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 381.86, ALogP 4.26, HBA 4, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1
InChIKey: LIPNXDIBECKOMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 30 mins prior to substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.98, ALogP 5.25, HBA 5, HBD 1, PSA 61.61, QED 0.41
Compound (SMILES): CN1CCN(C(=O)c2cc3cccnc3[nH]2)CC1
InChIKey: MKMUUKGWFRDCJE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.3, ALogP 0.95, HBA 3, HBD 1, PSA 52.23, QED 0.81
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)CC1
InChIKey: KCVMRCBFSCVBTH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 2788 nM (pChEMBL 5.550000190734863)
Descriptors: MW 500.58, ALogP 5.88, HBA 6, HBD 3, PSA 91.41, QED 0.29
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: WLTMYDRAYRGWMO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.58, ALogP 3.82, HBA 8, HBD 2, PSA 107.01, QED 0.39
Compound (SMILES): CN(c1ccccc1-c1cc(Cl)c2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIKey: DUKPHDKHHJUGAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 568.1, ALogP 3.85, HBA 8, HBD 2, PSA 125.93, QED 0.33
Compound (SMILES): CO[C@H]1CC[C@@H](n2nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: NDFKHRWYNVKHBS-SLFFLAALSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human recombinant FPR1 in expressed in HEK293 cells assessed as inhibition of FMLP-stimulated intracellular calcium mobilisation after 1 hr by FLIPR assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.67, ALogP 4.6, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: RFWSNJBXMGANOQ-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.65, ALogP 4.39, HBA 6, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: FJLLCFOEVGFGGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 288.3, ALogP 3.38, HBA 4, HBD 1, PSA 85.23, QED 0.53
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C)c1C
InChIKey: GWAMSPSBBZHZRN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 302.33, ALogP 3.39, HBA 5, HBD 0, PSA 74.37, QED 0.49
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(-c2ccccc2)c1C
InChIKey: FSSQIHUVFUXSIC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 4.85, HBA 5, HBD 0, PSA 74.37, QED 0.37
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: CSRPJQSEAQGGNZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 378.43, ALogP 4.91, HBA 5, HBD 0, PSA 74.37, QED 0.35
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CC2CCCCC2)c1C
InChIKey: WVFUTQGXQMYXGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 384.48, ALogP 5.44, HBA 5, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CCc2ccccc2)c1C
InChIKey: YISCUJVWOCQXGL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 5.1, HBA 5, HBD 0, PSA 74.37, QED 0.32
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C(=O)c2ccccc2)c1C
InChIKey: MVNIYTMIQYQCPO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 392.41, ALogP 4.55, HBA 6, HBD 0, PSA 91.44, QED 0.36
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(S(=O)(=O)c2ccccc2)c1C
InChIKey: HGLOBLYGOSCYIW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.47, ALogP 4.09, HBA 7, HBD 0, PSA 108.51, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: LXWRILRNBOXLJS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 364.4, ALogP 4.52, HBA 5, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): Cc1c(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: QCONXDTVGZBBCZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.37, ALogP 4.43, HBA 4, HBD 1, PSA 85.37, QED 0.54
Compound (SMILES): Cc1c(CO)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: GGFDZIYIMIQGQP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 4.22, HBA 4, HBD 1, PSA 68.3, QED 0.56
Compound (SMILES): CC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: PWYQJOKDOYINBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 348.4, ALogP 4.93, HBA 4, HBD 0, PSA 65.14, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: CVDJDRAWVYKTHO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 306.37, ALogP 4.73, HBA 3, HBD 0, PSA 48.07, QED 0.52
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c(C)n(Cc2ccccc2)c1C
InChIKey: IMCAVVBMLNWDHV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 319.4, ALogP 4.61, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: JUXWNWZQJCZNMT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.41, ALogP 4.48, HBA 4, HBD 0, PSA 55.02, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2ccccc2)c1C
InChIKey: QHWMJSSCJIDRQU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 412.41, ALogP 5.5, HBA 4, HBD 0, PSA 55.02, QED 0.53
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccccc1
InChIKey: ADPDINVHVCYFSE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 311.39, ALogP 4.56, HBA 3, HBD 0, PSA 52.51, QED 0.71
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cccnc1
InChIKey: JPZKWDFVGUHCCG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 312.38, ALogP 3.96, HBA 4, HBD 0, PSA 65.4, QED 0.73
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)nc1
InChIKey: DPXPYXUNICXZGV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 346.82, ALogP 4.61, HBA 4, HBD 0, PSA 65.4, QED 0.65
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cncc(CO)c1
InChIKey: RIFOOQKXMRKWKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 342.4, ALogP 3.45, HBA 5, HBD 1, PSA 85.63, QED 0.79
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIKey: IZCIDCXQRIZGGM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.85, ALogP 4.1, HBA 5, HBD 1, PSA 85.63, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(C#N)cc2)c(C#N)cn1Cc1cnc(Cl)c(CO)c1
InChIKey: HXNGLJMNMVEDSS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 85.63, QED 0.72
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)cn1Cc1cnc(Cl)c(CO)c1
InChIKey: PGVYHCQLTIGGKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor W741C mutant expressed in COS7 cells assessed as inhibition of DHT-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 85.63, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: UEIFAMIUBPSKHA-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q4U3Q4
Assay: Agonist activity at dog PPARgamma
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1
InChIKey: IJPAKYRAIQFUJK-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged PPARgamma (unknown origin)
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 435.55, ALogP 4.52, HBA 5, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): COCCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: ADRZQEOBUFIYAZ-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 401.57, ALogP 4.19, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
InChIKey: MCIKCKGVVBUURA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.03, ALogP 7.03, HBA 5, HBD 1, PSA 50.28, QED 0.25
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: WTAIERVWPQNXDM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 374.63, ALogP 4.49, HBA 2, HBD 2, PSA 61.54, QED 0.52
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
InChIKey: PVEUUUJZCFCCIZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 480.21, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: IFSUDRKRFIOLEE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 494.23, ALogP 4.25, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(Cl)cc1
InChIKey: VFALVCAGLMEJLW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 514.65, ALogP 4.6, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: WLACYMKJIFQEMV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 537.26, ALogP 3.9, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: JAALGXQNNUUENT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 505.22, ALogP 3.81, HBA 4, HBD 3, PSA 102.22, QED 0.28
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(I)cc1
InChIKey: VQRZUDVUZCFTDO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 606.1, ALogP 4.55, HBA 3, HBD 3, PSA 78.43, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1C
InChIKey: FDDOLFDMTDIZNX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.26, ALogP 4.56, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: OUDVCJKXBXYAJV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): CCc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)c1
InChIKey: BPSRISCSIVKJDI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 508.26, ALogP 4.5, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2cn(-c3ccccc3)nn2)cc1
InChIKey: DEECQNVLWFLNTJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 623.35, ALogP 5.19, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIKey: GESAHKRRNZDSAD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 604.35, ALogP 6.84, HBA 3, HBD 3, PSA 78.43, QED 0.09
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: NRJBJQJGONXISQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 563.32, ALogP 5.07, HBA 5, HBD 3, PSA 91.32, QED 0.23
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2cnnn2-c2ccccc2)cc1
InChIKey: DAIFBJJFPUJAIH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 623.35, ALogP 5.19, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc2ccccc12
InChIKey: CXTGQWXMAKACCU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 530.27, ALogP 5.1, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: RFDGYNNXFQVRFM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2ccccc2c1
InChIKey: RRWQSJCXNLQODI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 530.27, ALogP 5.1, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1-c1ccccc1
InChIKey: AQHUSSNCQKXHOD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2cc3ccccc3cc2c1
InChIKey: JUVWQWOADPQPFM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cc2ccccc2c2ccccc12
InChIKey: HJRQSMKNJOBECK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc2cc3ccccc3cc12
InChIKey: OOPMTJXKNGQOOY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
InChIKey: MOKUJYDZSIDWRN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-L-Lys(trifluoroacetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 540.3, ALogP 6.08, HBA 2, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: PXYUUQSMMYUYSP-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.42, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: CUMDJLVCVBQTKA-YSSOQSIOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 329.44, ALogP 2.8, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1
InChIKey: YPQYVVMLRSSTFW-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 3.19, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1O
InChIKey: SDJKQYUTPDOVQI-JLHYYAGUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 274.32, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O
InChIKey: MUMVNZHARHFSLP-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 430.51, ALogP 4.1, HBA 6, HBD 2, PSA 109.5, QED 0.48
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S
InChIKey: DAYICSHGSODSCK-BKUYFWCQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate
Measurement: IC50 = 20910 nM (pChEMBL 4.679999828338623)
Descriptors: MW 471.56, ALogP 4.98, HBA 6, HBD 1, PSA 75.43, QED 0.33
Compound (SMILES): CS(=O)(=O)CCCOc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: QEWJHGKQGHFKCH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.55, ALogP 3.21, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): O=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: OZMRAMSUYZLMIG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.56, ALogP 3.35, HBA 5, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): O=S1(=O)CCC(COc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: BITWXVYTBYRISR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.59, ALogP 3.6, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): CN(C)C(=O)CN1CCCC(c2nc3ccccc3n2Cc2ccc(F)cc2)C1
InChIKey: XRZMHKTZJWSXPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 394.49, ALogP 3.49, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): Fc1ccc(Cn2c(C3CCCN(Cc4ncco4)C3)nc3ccccc32)cc1
InChIKey: LUFOXAFMTZDQHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 390.46, ALogP 4.59, HBA 5, HBD 0, PSA 47.09, QED 0.5
Compound (SMILES): CN(C)C(=O)CN1CCCC(c2nc3ccccc3n2CCOc2ccccc2)C1
InChIKey: ZFUMGFQOKSXSLS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 406.53, ALogP 3.38, HBA 5, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): Fc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1
InChIKey: XFQZALCRWJDNNK-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by whole cell patch clamp electrophysiology
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 311.36, ALogP 2.88, HBA 4, HBD 1, PSA 39.08, QED 0.81
Compound (SMILES): Cc1ccc(Cn2c(C3CNCCO3)nc3ccccc32)cc1C
InChIKey: LXOHJARDVFSOPS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 321.42, ALogP 3.36, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): Cc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: MCVGJQYUOLRXOM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 323.47, ALogP 3.77, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): Fc1ccc(Cn2c(C3CNCCS3)nc3ccccc32)cc1
InChIKey: SWFSQSZMVIJILA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 327.43, ALogP 3.6, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): Fc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1
InChIKey: SWFSQSZMVIJILA-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by whole cell patch clamp electrophysiology
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.43, ALogP 3.6, HBA 4, HBD 1, PSA 29.85, QED 0.8
Compound (SMILES): COc1ccc(Cn2c([C@H]3CNCCS3)nc3ccccc32)cc1
InChIKey: SWDWBOARDFBZAD-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by whole cell patch clamp electrophysiology
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.46, ALogP 3.47, HBA 5, HBD 1, PSA 39.08, QED 0.79
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccoc4)ccc23)CC1
InChIKey: ZULPGIJFVSVHRG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in HEK293T cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 1, PSA 71.42, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccsc4)ccc23)CC1
InChIKey: PRWLDKKWXOINJS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in HEK293T cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 325.44, ALogP 2.69, HBA 6, HBD 1, PSA 58.28, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)nc3cc(-c4ccco4)ccc23)CC1
InChIKey: ICIGFIHEQAKGAX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in HEK293T cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 1, PSA 71.42, QED 0.78
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccc(-c3ccco3)cc2n1
InChIKey: UBEJREHBDACTGD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in HEK293T cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 295.35, ALogP 1.88, HBA 6, HBD 2, PSA 80.21, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCCOC1)NCC3
InChIKey: OVDCCBDDPCBOAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from full length rat 5HT6 receptor
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 401.46, ALogP 3.56, HBA 5, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3cn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: JCTPGWIOTVQRJJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in forskolin-stimulated CHO cells assessed as inhibition of Cl-IB-MECA-induced cAMP production by competition protein binding assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 403.4, ALogP 3.53, HBA 8, HBD 2, PSA 111.51, QED 0.47