lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1CO2
InChIKey: QCIKADXJBBMAHM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Receptor Coactivator Assay: Purchasing invitrogen PV4833 kits. The procedure refers to LanthaScreen TR-FRET Farnesoid X Receptor Coactivator AssayFirst, the required amount of the compound was weighed and dissolved in 100% DMSO at the maximum concentration of 3000 μM. The solution at the maximum concentration was diluted by 3-fold serial dilution in DMSO to get 10 concentrations;Second, the above prepared solutions of different concentrations were diluted to 50-fold with a buffer supplied with the kit, to 2× compound solution, followed by mixing and then 10 μL of the diluted solution was added to a 384 well plate;Third, FXR-LBD was diluted with a buffer to 4× solution, and 5 μL of the diluent was added to the 384 well plate of second step;Fourth, Fluorescein-SRC2-2 and Tb anti-GST antibody were diluted to 4× Fluorescein-SRC2-2 and Tb anti-GST antibody solution. Then two reagents were mixed together, and 5 μL of the mixture was added to the 384 well plate of third step;Finally, the solution of the 384 well above was mixed uniformly by centrifuging, and then incubated at room temperature for 1 h. Then the TR-FRET Endpoint method was used for measuring the solution at wavelengths of 520 nm, 495 nm and 337 nm. EC50 values were calculated according to the measured value of ER=520 nm/495 nm.
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 525.34, ALogP 6.88, HBA 7, HBD 1, PSA 103.91, QED 0.29
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCCc4cccnc4)c3)cc2)cc(C)c1Cl
InChIKey: HYLLTCUSKJQRPN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-xL (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 745.64, ALogP 7.88, HBA 10, HBD 2, PSA 158.35, QED 0.09
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)nc2c1
InChIKey: VNFNYBBLPFNLBF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 440.46, ALogP 3.43, HBA 6, HBD 2, PSA 109.96, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1cc2ccccc2o1)B(O)O
InChIKey: BXHOGNGAVFOEGS-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 10148 nM (pChEMBL 4.989999771118164)
Descriptors: MW 323.16
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cccc(OC)n4)c(C)c3c2)CC1
InChIKey: LBVDTAALQWYENW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at ODN2006 stimulated human TRL9 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by ODN2006 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.52, ALogP 3.95, HBA 4, HBD 2, PSA 53.18, QED 0.68
Compound (SMILES): CCNNC(=O)c1ccc(Cn2nnnc2-c2cccs2)cc1
InChIKey: YGNUESYWCKCMEX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 328.4, ALogP 1.7, HBA 7, HBD 2, PSA 84.73, QED 0.67
Compound (SMILES): COc1ccc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccc(OC)cc3)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n2cnc3c(N)ncnc32)cc1
InChIKey: RKFOOQRRMNOARS-UMCMBGNQSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 775.45, ALogP 2.12, HBA 18, HBD 5, PSA 309.73, QED 0.09
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@@](C)(O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: WGFFIKTUXPKKAT-QINQMWDZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 3.46, HBA 7, HBD 3, PSA 125.85, QED 0.49
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)ccc1O
InChIKey: HDXNOXGBBUGQSX-YCRREMRBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET-based fluorometric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 378.31, ALogP 4.52, HBA 6, HBD 1, PSA 77.61, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)NC(=O)Cc2ccc(F)cc2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: HYTINAIANCXBTN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 460.47, ALogP 4.01, HBA 7, HBD 2, PSA 111.03, QED 0.45
Compound (SMILES): CC1(C)c2cc(OCCN3CC4(COC4)C3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: XYWFZNZTTHKFPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 574.68, ALogP 5.6, HBA 7, HBD 0, PSA 74.03, QED 0.27
Compound (SMILES): CC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(NC(=O)c3cccc(-c4cnn(CC(F)(F)F)c4)n3)c2)C1
InChIKey: QFKKWZVCSJUTOA-OAHLLOKOSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) assessed as substrate phosphorylation using coumarin and fluorescein-labeled peptide as substrate incubated for 1 hr by Z'-LYTE kinase assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 542.48, ALogP 4.77, HBA 7, HBD 2, PSA 96.17, QED 0.44
Compound (SMILES): Cc1nc(N)oc1CCCN/C(N)=N/C(=O)NCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CHVSQMVJWYLHBP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 330.39, ALogP 1.31, HBA 4, HBD 4, PSA 131.56, QED 0.36
Compound (SMILES): Cn1c(=O)c(/C=C/c2ccccn2)nc2ccccc21
InChIKey: QRDWMCYHLUVDDX-MDZDMXLPSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 2.5, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1
InChIKey: RUZZTBSPLOGDOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 447.47, ALogP 3.53, HBA 6, HBD 2, PSA 120.61, QED 0.49
Compound (SMILES): Cn1nc2c(NCc3ccccc3)nncc2c1-c1ccccc1
InChIKey: DZYBKMYRXKUZSF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from NLuc human A1 receptor expressed in HEK293 cells assessed as inhibition constant by NanoBRET binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)C[C@H](C(=O)NC2CCN(C)CC2)O1
InChIKey: BDIGEVODPAZVFS-FZKQIMNGSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at R848 stimulated TRL9 in HEK-Blue hTLR9 cells assessed as inhibition of NF kappa B/Ap-1 activation measured after 20 hrs by SEAP reporter assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.46, ALogP 1.15, HBA 7, HBD 1, PSA 85.9, QED 0.83
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1C(=O)NCCNc1ccc(S(=O)(=O)N(C)C)c2nonc12
InChIKey: CNPCRUAYPJDJGN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to HDAC6 (unknown origin) by biolayer interferometry assay
Measurement: Kd = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 607.65, ALogP 2.45, HBA 11, HBD 4, PSA 180.92, QED 0.1
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](CN(CCI)CCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: RJVFQYHZKQOEQT-UQMYLEDRSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 535.34, ALogP -1.04, HBA 11, HBD 5, PSA 185.87, QED 0.18
Compound (SMILES): S=c1[nH]nc(-c2ccc3[nH]c(-c4ccc(Oc5ccccc5)cc4)nc3c2)o1
InChIKey: JNVAVIXHRVMILI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 assessed as inhibition of FLAP-dependent 5-LO product LTB4 formation preincubated for 15 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 386.44, ALogP 5.73, HBA 5, HBD 2, PSA 79.73, QED 0.39
Compound (SMILES): COc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: LZBGRORDASXWIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 556.76, ALogP 5.75, HBA 7, HBD 1, PSA 89.7, QED 0.21
Compound (SMILES): C/C(=N\NC(N)=S)c1cccc(Cl)c1
InChIKey: FOUDFBGIMTWDEF-WUXMJOGZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate measured after 10 mins
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 227.72, ALogP 1.9, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(NC(=O)C4CCCC4)cc3)c2c1
InChIKey: YNMPTQWELNNZCW-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 350.37, ALogP 4.32, HBA 4, HBD 2, PSA 92.43, QED 0.73
Compound (SMILES): C[N+]1(C)CCC[C@H]1COc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: RCXIROMSFPNTIA-QCTSMGTKSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: TUYFAVZJFJPPQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 486.02, ALogP 4.23, HBA 6, HBD 1, PSA 95.05, QED 0.31
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccc(Br)c(F)c1
InChIKey: XEDSGSRYSSNECI-HZGVNTEJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 230.08, ALogP 2.4, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2cc(-c3ccc(Cl)cc3)no2)c(F)c1
InChIKey: ZBQIOUGPINNZBH-DJJJIMSYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) transfected in CHO cells by cAMP assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.82, ALogP 3.98, HBA 5, HBD 2, PSA 76.39, QED 0.65
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1C
InChIKey: FPKSAJTWJYHTQB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.36, ALogP 3.97, HBA 4, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2nc(N)nc(N)n2)CC1
InChIKey: IBPKFKZAYBVENB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 372.48, ALogP 1.06, HBA 9, HBD 3, PSA 118.45, QED 0.58
Compound (SMILES): CC(=O)c1c[nH]c(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)c1
InChIKey: JWCFTUVQGAKKDZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 335.39, ALogP 0.94, HBA 4, HBD 3, PSA 122.12, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2csc3ccccc23)cc1
InChIKey: KAQRASNRSBSXMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 346.48, ALogP 2.88, HBA 4, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(=N)N[C@@H](CN5C(=O)CNC5=O)[C@@H]5NC(=N)N[C@@]54C3(O)O)cccc21
InChIKey: ZYIDVGBHOFGXRR-AJYHCQFMSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 541.57, ALogP -2.51, HBA 8, HBD 9, PSA 215.23, QED 0.14
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3ccc(NC(=O)C4CC4)cc3)c2n1
InChIKey: VKVAXJYSVRIXBS-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Induction of AKT3 degradation in human NCI-H1975 cells assessed as reduction in AKT3 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 885.21, ALogP 9.94, HBA 10, HBD 3, PSA 133.72, QED 0.07
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CC[C@@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-YUTCNCBUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccccc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: SGVKMHGESLELKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of EHMT2 (unknown origin) methyltransferase activity measured
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 1.47, HBA 7, HBD 1, PSA 80.87, QED 0.67
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CCC4(C3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: SOKYMLHPKZYWKI-KBPBESRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.44, ALogP 2.83, HBA 5, HBD 1, PSA 79.6, QED 0.83
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3cccc(Cl)c3Cl)cc2c1=O
InChIKey: KQQSEJGPLMJGJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His-tagged HIV-1 NL4-3 integrase expressed in Escherichia coli BL21 pLys using GTGTGGAAAATCTCTAGCA/ACTGCTAGAGATTTTCCACAC as DNA substrate incubated for 2 hrs by densitometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.3, ALogP 5.77, HBA 4, HBD 1, PSA 68.53, QED 0.39
Compound (SMILES): Cn1cc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)cn1
InChIKey: WIMYXIDFXOAJPL-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 325.42, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.92
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: QBRQTJMZEYORSP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R (unknown origin) assessed as dissociation constant by competition binding assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 632.74, ALogP 5.82, HBA 10, HBD 2, PSA 112, QED 0.19
Compound (SMILES): Cc1cnc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3cccnc34)CC2)n1C
InChIKey: DROQVECQSRMSSA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.48, ALogP 2.44, HBA 6, HBD 1, PSA 70.05, QED 0.55
Compound (SMILES): C[C@@]1(C(F)F)C(=N)N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O
InChIKey: UTJCZTUJQZPFNJ-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG expressed in HEK membrane by radio ligand binding competition assay
Measurement: IC50 = 24240 nM (pChEMBL 4.619999885559082)
Descriptors: MW 466.45, ALogP 1.97, HBA 7, HBD 3, PSA 148.69, QED 0.62
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(CCC(C)C)=C1CCC(C)C
InChIKey: SXJCTSSRCWXFCW-XGDCXREESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD (T225 to T462 residues) assessed as binding constant by isothermal titration calorimetry
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.6, ALogP 7.8, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)c1ccccc1n2Cc1ccc(F)cc1
InChIKey: KURFGJRCMKHKQC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.57, ALogP 6.31, HBA 2, HBD 2, PSA 28.99, QED 0.38
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cc(OC)cc(C(F)(F)F)c2)cc1OC
InChIKey: MKVPVLKPHPIKOM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by PatchXpress assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 611.99, ALogP 5.7, HBA 8, HBD 2, PSA 135.89, QED 0.26
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)cn1
InChIKey: FTBZYYASIWGXBA-HXUWFJFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 4.32, HBA 5, HBD 2, PSA 82.32, QED 0.56
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCC(CO)CC5)n4c3)c3ccccc32)cc1
InChIKey: JUCVIQPUESHERW-IOWSJCHKSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of recombinant human full length His-tagged p38gamma expressed in baculovirus expression system preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 648.81, ALogP 6.51, HBA 9, HBD 3, PSA 121.84, QED 0.18
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1
InChIKey: NCUKHCVLPLTPSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 426.54, ALogP 3.74, HBA 4, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): CCN1CCN(c2ccc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c4c3O[C@](C)(CN3CCOCC3)O4)cn2)CC1
InChIKey: OMRNALVBPNPCDM-UUWRZZSWSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Displacement of [3H]-SAM from EZH1 (unknown origin) using histone H3 as substrate incubated for 2 hrs by cell-free assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 616.76, ALogP 3.25, HBA 9, HBD 2, PSA 112.26, QED 0.39
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: MCXCWEALGGVJMJ-ZBHTZQFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 692.54, ALogP 1.54, HBA 18, HBD 5, PSA 248.73, QED 0.15
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1
InChIKey: QFHBCQDCRSSNQH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 4.36, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNc2nc(N)nc(N)n2)CC1
InChIKey: LXKSIEBMEPDEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 7704 nM (pChEMBL 5.110000133514404)
Descriptors: MW 400.53, ALogP 1.84, HBA 9, HBD 3, PSA 118.45, QED 0.51
Compound (SMILES): CN(Cc1c(-c2c(Cl)cccc2C(F)(F)F)noc1-c1cc[nH]c1)c1ccc(C(=O)O)cc1
InChIKey: ZOLJOOYIWDJCHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inverse agonist activity at C-terminal His-tagged RORgammat LBD (265 to 507 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as N-terminal biotinylated SRC1 box2 coactivator peptide recruitment by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.85, ALogP 6.34, HBA 4, HBD 2, PSA 82.36, QED 0.34
Compound (SMILES): COc1ccc(-c2noc(-c3cc(Cl)ccc3-n3cncn3)n2)cc1OC
InChIKey: OSVORJSIGHIQJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G protein-regulated inwardly rectifying potassium channels (GIRKs) assessed as inhibition of L-AP4-induced response measured by thallium flux assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.8, ALogP 3.65, HBA 8, HBD 0, PSA 88.09, QED 0.52
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccc2ccccc2c1
InChIKey: RYEDVOSIHSQPHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 316.38, ALogP 4.7, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): NC(c1ccccc1)c1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: JABFRGYJMKKWKF-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of human recombinant TPO (1 to 839 residues) expressed in baculovirus-infected insect cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 362.46, ALogP 3.48, HBA 4, HBD 3, PSA 79.6, QED 0.49
Compound (SMILES): Cl.NCC(=CF)C1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC3CCNCC3)nc12
InChIKey: FPQBGLUWBCLXFG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of phosphorylation of eIF4E (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.54, ALogP 3.49, HBA 8, HBD 3, PSA 101.06, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: AIDRTMBYXKHLKS-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 5 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.49, ALogP 6.02, HBA 7, HBD 3, PSA 98.41, QED 0.22
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2c1C(=O)N(C1CCC1)CC2
InChIKey: NTZZVPFINNIFIF-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as inhibition of SMAD1 phosphorylation
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 366.47, ALogP 2, HBA 6, HBD 2, PSA 89.07, QED 0.87
Compound (SMILES): CCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIKey: GMKDBZSWCAEANI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 in human PBMC assessed as inhibition of GM-CSF-stimulated phosphorylation of STAT5
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.4, ALogP 3.16, HBA 5, HBD 3, PSA 96.01, QED 0.6
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(F)(F)F)cc1
InChIKey: OXYQSXBVQOKJMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 443.43, ALogP 6.44, HBA 4, HBD 1, PSA 59.39, QED 0.33
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(Cc4cccc5ccccc45)CC3)nc12
InChIKey: YYOPOVUCRKBUKY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 444.6, ALogP 4.9, HBA 5, HBD 1, PSA 48.47, QED 0.46
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
InChIKey: HUUCUGRZFSMNOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using FL-Ahx-QSPKKG-CONH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.55, ALogP 3.24, HBA 5, HBD 1, PSA 74.23, QED 0.69
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)cc1
InChIKey: MPUAPPQVLLLHKH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.35, ALogP 4.24, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481S mutant (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CCc1cc2ncc(CN3CCn4c(cnc4C(=O)NC)C3)cc2[nH]c1=O
InChIKey: LCKFRXLDDGHRAM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 366.43, ALogP 1.06, HBA 6, HBD 2, PSA 95.91, QED 0.72
Compound (SMILES): N#Cc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: KVHZYPAKMFWHKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 551.74, ALogP 5.61, HBA 7, HBD 1, PSA 104.26, QED 0.23
Compound (SMILES): COCc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)cc1
InChIKey: RZAUWGVJQTZWAS-PMERELPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 648.83, ALogP 3.76, HBA 6, HBD 5, PSA 166.71, QED 0.16
Compound (SMILES): CN1CCN(c2ccc(-c3cnc(Nc4ccc(-c5ccsc5)cn4)nc3Nc3cccc(C(F)(F)F)c3)cc2)CC1
InChIKey: XYOHWVORCBBKOF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 587.67, ALogP 7.52, HBA 8, HBD 2, PSA 69.21, QED 0.2
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C[C@@H](C)C(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: KJYUOIUFXMFLLE-OXQOHEQNSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.01, ALogP 2.69, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: ZCXHDGANXIWOBA-LDAIJWBXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 958.1, ALogP -0.15, HBA 12, HBD 8, PSA 335.9, QED 0.06
Compound (SMILES): COc1ccc(Cc2nnc(Cc3c[nH]c4ccc(OC)cc34)n2CCCc2c[nH]cn2)cc1
InChIKey: HYZDNKBSAADONB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 456.55, ALogP 4.31, HBA 6, HBD 2, PSA 93.64, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CMKWAAKJKOZNBH-YZXGFTLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 3109.73
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2
InChIKey: LQKOTGTWBANJBS-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 103.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 299.34, ALogP 2.3, HBA 5, HBD 0, PSA 55.96, QED 0.65
Compound (SMILES): Cc1cc2nnccc2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C
InChIKey: IWUSAMFKHBZSJS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by electrophysiological assay based automated patch clamp method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 404.48, ALogP 2.39, HBA 9, HBD 1, PSA 93.76, QED 0.56
Compound (SMILES): Oc1ccc(Oc2ccccc2Cl)c(Cc2nnn[nH]2)c1
InChIKey: DYKHACGUKFLZOC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 302.72, ALogP 2.94, HBA 5, HBD 2, PSA 83.92, QED 0.77
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FWDJGOHQYSBTRO-GUOSAUPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 583.71, ALogP 2.02, HBA 6, HBD 6, PSA 162.65, QED 0.18
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: RTMZCLGDDPXSLJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 394.48, ALogP 3.09, HBA 5, HBD 0, PSA 69.93, QED 0.56
Compound (SMILES): Cc1c(-c2ccc(-c3c[nH]nc3-c3ccncc3)cc2)ccc(S(N)(=O)=O)c1C
InChIKey: KCCVMXZDTSCVME-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.5, ALogP 4.07, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): CCCCCCNNC(=O)c1cnc(NCc2ccccc2)nc1
InChIKey: DTLAOALSJUULQM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.43, ALogP 2.9, HBA 5, HBD 3, PSA 78.94, QED 0.46
Compound (SMILES): CC1(NCC(=O)NCc2ccc(/C=C/C(=O)NO)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: DADBALWTMMVAKC-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant his-tagged human HDAC1 using Ac-LeuGlyLys (Ac) AMC substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 584.51, ALogP 3.82, HBA 8, HBD 5, PSA 145.5, QED 0.15
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C(C)C)c1
InChIKey: PFMLEOTUGGRUNG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 432.55, ALogP 4.88, HBA 4, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): Cc1cn(C)c(SCC2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)n1
InChIKey: NBAJUUMIEBLYEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.56, ALogP 2.86, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@H]2Nc1cc2c(-c3ccncc3)n[nH]c2cc1C(F)(F)F
InChIKey: HKHVSDQNMUSJBV-HXUWFJFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 433.44, ALogP 6, HBA 4, HBD 2, PSA 77.39, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(COC2CCN(Cc3ccc4[nH]ncc4c3)CC2)c1
InChIKey: VWIJXNRUNDGWHS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 389.42, ALogP 4.76, HBA 3, HBD 1, PSA 41.15, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)cc4)ccc32)cc1
InChIKey: GAXVYKWKQSGVIF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TrKA expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 454.57, ALogP 5.52, HBA 5, HBD 1, PSA 59.39, QED 0.4
Compound (SMILES): CCOc1ccc(/C=C/c2cc(OCC)cc(OCc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIKey: ZUXZFCBTVFNOJR-AATRIKPKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta measured by dual luciferase reporter gene assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 466.51, ALogP 5.84, HBA 5, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2nccn2C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: VFAZKJWIROMCEC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.67, ALogP 4.37, HBA 10, HBD 2, PSA 105.37, QED 0.26
Compound (SMILES): O=C1NC(c2cccc(NCc3ccc(F)cc3)n2)(c2cccc(Nc3ccc(F)c(F)c3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: XLIRIXDHTSWQIN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 660.12, ALogP 8.23, HBA 7, HBD 4, PSA 99.17, QED 0.13
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: DEGARPIDHOFUNT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length wild type LRRK2 transfected in HEK293 cells using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.47, ALogP 3.76, HBA 4, HBD 2, PSA 101.73, QED 0.55
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCn2cc(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)/C=C/CN3CCCCC3)nn2)C(C)(C)C)cc1
InChIKey: RBUUUIFZYMVDPT-DLMBMICPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A-431 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1133.84
Compound (SMILES): Cc1cccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIKey: BOTOTAFWXOQROJ-KRWDZBQOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.18
Compound (SMILES): NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: PYTZPYCAZLSMRX-LUKCZKMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in CHO-K1 cell membrane assessed as [35S]GTPgammaS binding
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 713.84, ALogP 0.25, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(ccc(=O)n3CCN3CCCCC3)c2)cc1
InChIKey: KEFLKWVDEZWQCI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav 1.5 expressed in HEK293 cells at -90 mV holding potential by Whole cell voltage clamp electrophysiology assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.46, ALogP 4.15, HBA 5, HBD 0, PSA 58.26, QED 0.67
Compound (SMILES): Cc1c(-c2c(-c3ccco3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIKey: XDYLIYOOERYQTB-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) assessed as inhibition constant by fluorescence polarisation assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 811.28, ALogP 7.62, HBA 12, HBD 1, PSA 128.21, QED 0.11
Compound (SMILES): CC1(O)CCC(N2CCc3c(-c4cnn(C5CCNCC5)c4)cnc(N)c3C2=O)CC1
InChIKey: MNCBGNHYCLQCSA-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as inhibition of SMAD1 phosphorylation
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 424.55, ALogP 2.14, HBA 7, HBD 3, PSA 109.3, QED 0.7
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1cccc(Cl)c1Cl
InChIKey: WYUIJDCKOPRFJO-HXPMCKFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.34, ALogP 3.18, HBA 6, HBD 1, PSA 73.38, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2cccc(c2)CSCC[C@H](C(N)=O)NC1=O
InChIKey: UKQXFLRWJYDSTM-QVKFSNMJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1347.68
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(CC(F)(F)F)CCN31
InChIKey: LLWSSGBFYYSLTH-ZBFHGGJFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 10 uM using diclofenac as substrate preincubated for 10 mins followed by NADPH addition by LC/MS analysis
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 539.52, ALogP 6.02, HBA 6, HBD 1, PSA 53.52, QED 0.4