lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JOWNADRSJZHOEJ-PVNTZXDCSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1979.22
Compound (SMILES): CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.Cl
InChIKey: ARRVBLHOZYTNSM-IUFJOMBNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 540.06, ALogP 5.73, HBA 6, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OC1(CC1)CN3S(C)(=O)=O
InChIKey: PIDBXHZRDRHTMU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 458.51, ALogP 3.99, HBA 5, HBD 1, PSA 88.85, QED 0.64
Compound (SMILES): Cc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1ccc([C@H]2C[C@@H]2C(=O)O)nc1
InChIKey: PVPOQEISXYZGNC-NLJOTIRTSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.63, ALogP 6.33, HBA 5, HBD 3, PSA 91.68, QED 0.31
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ccc(C(F)(F)F)nc4)C3)ccc2n1
InChIKey: BRGSHTLQRJQDNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 400.4, ALogP 3.88, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(c2nnc(-c3ccccc3)o2)[C@H]2CCC[C@H]21
InChIKey: PWLXLYBQSUHDSX-KJWPAHLWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change preincubated for 10 mins followed by DK-PGD2 addition measured after 4 mins by flow cytometry
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 472.55, ALogP 4.95, HBA 6, HBD 1, PSA 99.77, QED 0.52
Compound (SMILES): CCCCCCCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: YCPMQTFIOCKGEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 370.5, ALogP 3.23, HBA 5, HBD 2, PSA 76.02, QED 0.63
Compound (SMILES): CCN1CCC(C(C)c2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIKey: GBEYAFWVKVHZSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 502.64, ALogP 5.89, HBA 8, HBD 1, PSA 84.65, QED 0.34
Compound (SMILES): C#CCN(CCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C(C)C)cc1
InChIKey: YGXHQBJGMHWIIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 389.5, ALogP 4.82, HBA 4, HBD 0, PSA 42.68, QED 0.3
Compound (SMILES): CC(C)n1cc(-c2cc(C(=O)O)[nH]n2)c2ccccc21
InChIKey: GBRCYKRELWMHSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human full-length carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 269.3, ALogP 3.31, HBA 3, HBD 2, PSA 70.91, QED 0.77
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCC(O)c4ccccc43)c(Cl)c2)n1
InChIKey: QSKJZSKXHAFOQI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 381.86, ALogP 4.31, HBA 4, HBD 1, PSA 58.36, QED 0.72
Compound (SMILES): Cn1c(Cl)c2c(c1C(=O)NCc1ccncc1OCC(F)(F)F)CCC(C)(C)C2
InChIKey: FADOETCGECQIPP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.87, ALogP 4.46, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): N#C[Se]CCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SDXFBJMDKNBGSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 470.56
Compound (SMILES): O=Cc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: FFIYGSPFXYFMHU-RZDIXWSQSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.4, ALogP 4.91, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CO)CN3S(C)(=O)=O
InChIKey: LEGFVEQZPWXYTI-WFASDCNBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.5, ALogP 2.82, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)C2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: QTEUEHCBKPPFLJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using FS3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 8.44 nM (pChEMBL 8.069999694824219)
Descriptors: MW 465.33, ALogP 4.61, HBA 4, HBD 2, PSA 95.94, QED 0.65
Compound (SMILES): CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ccn3)cn2)CC1
InChIKey: DIJLSYRZXZRGJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 488.62, ALogP 4.8, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1ccccc1Br
InChIKey: TTXUQBWLXULOAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 2077 nM (pChEMBL 5.679999828338623)
Descriptors: MW 439.38, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2CCc3ccccc3C(O)C2)CC1
InChIKey: PTSAIMNAHINXFZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.46, ALogP 2.88, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GXFFZTMASA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): CCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIKey: SLAPQSNZDWCBOC-RIYZIHGNSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human Vgamma9 Vdelta2 T cells mixed with human K562 cells pretreated with compound for 4 hrs assessed as INF-gamma production measured after 20 hrs by ELISA
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 341.34, ALogP 2.74, HBA 5, HBD 2, PSA 84.86, QED 0.39
Compound (SMILES): CC(C)C1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: CDYWHQTYQFZHCV-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Per2 Assay: Compounds were screened by using a high-throughput circadian assay system as previously described in Zhang, E. E. et al. Cell, 2009, 139, 199-210. In brief, stable U20S reporter cells harboring Per2-dLuc were plated at a density of 30,000 cells/well in Corning 96-well, solid white, flat bottom, TC-treated microplates (Corning), and incubated for 48 hours at 37° C. in the presence of 5% CO2 in a medium of Dulbecco's Modified Eagle Medium (DMEM) supplemented with 10% fetal bovine serum (FBS) and penicillin (100 units/mL)-streptomycin (100 μg/mL). Compounds of formula I are solubilized in dimethylsulfoxide (DMSO), typically at a concentration of 2 mg/mL. DMSO stocks are then serially diluted in DMSO, typically diluting 3-fold for each dilution step. Following the 48 h period, cell culture medium is removed from plated cells and cells are synchronized with 200 μL/well of complete cell culture medium (described above), supplemented with 5 μM forskolin (Tocris) and 1 mM beetle luciferin (Promega). Immediately following synchronization, 1 μL of compound dilution is added to each well. Plates are sealed, shaken briefly, and gene expression was monitored by measuring luminescence (Tecan Infinite M200 or Tecan Infinite M200 Pro) continuously for a minimum of 3 days at 35° C. Raw luminescence data (counts) are first analyzed using Multicycle software (Actimetrics, Inc.) to determine the amplitude (amp), period, and phase (phz) for each compound concentration. The period length for control wells (i.e. no compound, DMSO only) should be 26-30 h. Amp data are then plotted against the logarithm compound concentration (M) and analyzed by nonlinear regression analysis to determine the EC50.
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.47, ALogP 4.33, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCOc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: URSSZOMTJAECIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 570.07, ALogP 4.08, HBA 7, HBD 2, PSA 129.72, QED 0.28
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2F)c(C2CC2)c1Br
InChIKey: SQUNSKHKMIEJHJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.3, ALogP 5.52, HBA 4, HBD 1, PSA 56.15, QED 0.42
Compound (SMILES): CCCCc1cc(-c2ccoc2)nc(N2CCN(C)CC2)n1
InChIKey: HLPZIBGYIXVOLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in HEK293 cell membranes incubated for 1 hr
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 300.41, ALogP 2.83, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cn(C)nc5C#N)ncc34)nn2C2CCOCC2)C1
InChIKey: CIFDKAKCZSECHS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 481.56, ALogP 3.63, HBA 8, HBD 0, PSA 101.86, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(O)CN(CCCc1ccccc1)CC2
InChIKey: XMRXQKGLHQPYKW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 326.4, ALogP 3.12, HBA 4, HBD 1, PSA 66.61, QED 0.68
Compound (SMILES): Cn1cnc(-c2cnc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1
InChIKey: XBJKLAZNUXEFFR-UHFFFAOYSA-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 503.48, ALogP 3.09, HBA 7, HBD 1, PSA 112.57, QED 0.53
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(Cl)cc3)n2)cc1
InChIKey: VKVABISVWJMPRR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 368.87, ALogP 3.83, HBA 4, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(NS(C)(=O)=O)CC2)n1
InChIKey: FSGCPCNEYHITDA-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 538.58, ALogP 1.51, HBA 11, HBD 1, PSA 127.6, QED 0.47
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: KICVUDSTIPHJRJ-FCQBLWMMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 511.61, ALogP 3.59, HBA 5, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2c(-c3cccs3)nc3c(Br)cc(Br)cn23)cc1
InChIKey: UEVAWVLUFSBGAY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18506
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 549.29, ALogP 7.02, HBA 5, HBD 1, PSA 55.63, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)C(C)C2)cc1
InChIKey: KZIBRANFIUFCCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.48, ALogP 2.42, HBA 8, HBD 2, PSA 109.5, QED 0.7
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3cncnc3)ccc2N1C(C)=O
InChIKey: DNPDFQOIMWICRC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.47, ALogP 4.3, HBA 4, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]ncc3c2)cnc1Cl)c1ccccc1
InChIKey: VFNUYVJFDQOTNJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 385.84, ALogP 3.47, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): CC(C)=CCC/C(C)=C\CCn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: YBGYJINSIKVFSV-VWHRHGOESA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) using GPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of [14C]-IPP by liquid scintillation counting method
Measurement: IC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.33
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2cc(O)no2)cc1
InChIKey: MMFHAQQUKUKHTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.5, ALogP 4.14, HBA 6, HBD 2, PSA 104.9, QED 0.6
Compound (SMILES): Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(-c2cccc(N3CCc4cc(C5CC5)ccc4C3=O)c2CO)n1
InChIKey: DWNXPORGPDDUSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 563.66, ALogP 4.27, HBA 9, HBD 3, PSA 129.73, QED 0.3
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(F)(c4cccc(F)c4)C3)c(N)c2c1C
InChIKey: TYUOZIKLBHKFBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 374.42, ALogP 3.35, HBA 5, HBD 1, PSA 72.11, QED 0.75
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4F)ccc3OCC)nc12
InChIKey: GQTBRXQKYSJCQL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 479.51, ALogP 3.52, HBA 7, HBD 3, PSA 122.13, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: JSHLVPHPAJFVPY-IXSVIWPTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1531.85
Compound (SMILES): COc1ccccc1C1NCCOC1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: SBDKQPIIGWPUDN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.51, ALogP 2.69, HBA 9, HBD 2, PSA 111.67, QED 0.53
Compound (SMILES): CC(C)(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O
InChIKey: FFAAEZPNESRLLN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.38, ALogP 3.68, HBA 5, HBD 2, PSA 107.44, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3cnc(OC(F)F)cn3)cs2)CO1
InChIKey: DVDAZKKMTJRHDZ-GSRNSYJJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells for 5 mins at -80 mV holding potential by patch clamp method
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 456.5, ALogP 2.47, HBA 10, HBD 2, PSA 124.61, QED 0.7
Compound (SMILES): COC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: OFGIBWCLPDGDIF-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.36, ALogP 3.27, HBA 5, HBD 2, PSA 103.78, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1
InChIKey: XAJRDFVVIXWATE-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Antagonist activity at prolink-tagged TrkB in human U2OS cells assessed as inhibition of BDNF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by BDNF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 502.49, ALogP 3.7, HBA 6, HBD 1, PSA 99.68, QED 0.53
Compound (SMILES): COc1nc2ccc(C(O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: DPALWDIXSPZKOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 555.04, ALogP 4.13, HBA 10, HBD 1, PSA 108.7, QED 0.32
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCNCC2)cc(=O)n2nccc12
InChIKey: AMLAVNFTULBNSG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 using H-Gly-Pro-AMC as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 0.83, HBA 7, HBD 1, PSA 78.36, QED 0.77
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cc(C(F)(F)F)ccn4)ccc3C)ccc2n1
InChIKey: RDRRLTKYMVDKDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human A375 cells assessed as reduction in ERK phosphorylation
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 453.42, ALogP 4.93, HBA 5, HBD 2, PSA 88.39, QED 0.46
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c1
InChIKey: SJFOFKHJRXMTCK-GQYFIECQSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome using Boc-LRR-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1291.66
Compound (SMILES): COc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC(=O)CC3)c2c1
InChIKey: GNXFWEBORXFSCX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 26410 nM (pChEMBL 4.579999923706055)
Descriptors: MW 436.51, ALogP 2.11, HBA 6, HBD 0, PSA 83.05, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C
InChIKey: AOPORIRPXVMWSL-DEOSSOPVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of DY647 from SNAP-tagged V1A receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Ki = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 531.69, ALogP 4.2, HBA 6, HBD 2, PSA 85.74, QED 0.49
Compound (SMILES): CC(N)B1OC(C)(C)C(C)(C)O1
InChIKey: FOTALVKQMXVWDC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 171.05
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cccs2)CO1
InChIKey: XHKFJNRNJSGHFB-AUTRQRHGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 268.41, ALogP 2.43, HBA 5, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)[C@@H](C)CC
InChIKey: VZDVAJCKWPNISD-WIFDXGDKSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 848.14, ALogP 1.42, HBA 9, HBD 6, PSA 232.45, QED 0.09
Compound (SMILES): CCCCCCCCCCCCC/C=C/C(=O)N1CCCCC1
InChIKey: VXMNUDFIHMERAX-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as inhibition constant for enzyme-substrate-inhibitor complex preincubated for 20 mins followed by acetylthiocholine iodide substrate addition and measured for 30 mins at 1 min intervals by Ellman's method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.55, ALogP 6.26, HBA 1, HBD 0, PSA 20.31, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1C2CCC(O)(CC2)C1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: RTSYLXJCADNYDU-FESHILLLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.59, ALogP 1.23, HBA 7, HBD 4, PSA 145.27, QED 0.42
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5cccc(Cl)c5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AOSZTAHDEDLTLQ-AZKQZHLXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 546.05, ALogP 4.25, HBA 5, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): COc1cnc2c(c1)c(C(N)=O)nn2-c1cccc(C#C[C@]2(O)CCN(C)C2=O)c1
InChIKey: GWAKKMHJHVKVNT-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc assessed as reduction in NFkB signal after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.41, ALogP 0.47, HBA 7, HBD 2, PSA 123.57, QED 0.61
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIKey: TZRAOJUJLIQHRQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B using OMFP as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.98, ALogP 5.25, HBA 6, HBD 1, PSA 69.04, QED 0.36
Compound (SMILES): COc1cc(/C=C/c2ccc(OS(=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)cc(OC)c1
InChIKey: XHKLZVBLMBBATN-SMNHOFDOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 598.67, ALogP 6.14, HBA 8, HBD 2, PSA 111.52, QED 0.17
Compound (SMILES): O=C(Nc1cc(F)ccc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: MLUCBNZUVZVZSJ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to wild type recombinant FLAG tagged-ULK1 (unknown origin) after 360 secs by SPR assay
Measurement: Kd = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 533.44, ALogP 6.67, HBA 2, HBD 3, PSA 53.16, QED 0.25
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: HCTJSELELLHDAA-JIJYKOJWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 1045.22
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4c3CC(=O)NC4)nn2C2CCOCC2)C1
InChIKey: VHDHDYHHHUDYMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.48, ALogP 1.98, HBA 5, HBD 1, PSA 76.46, QED 0.85
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CSc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: XIMFWIRJXOUBJW-LJLRIERRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 528.07, ALogP 5.79, HBA 6, HBD 2, PSA 85.08, QED 0.38
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(F)cc2)C(=O)CN1S(=O)(=O)c1ccc(F)cc1
InChIKey: VBWOPNFOLDOQMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 185.54 nM (pChEMBL 6.730000019073486)
Descriptors: MW 430.41, ALogP 0.71, HBA 6, HBD 0, PSA 108.9, QED 0.71
Compound (SMILES): Cc1ccccc1C1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21
InChIKey: LUQGMCFATGXFJD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.48, ALogP 3.27, HBA 6, HBD 1, PSA 82.91, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: HVPNFTRGBIFUKY-GJBVVGORSA-N
Target: cAMP-dependent protein kinase type II-alpha regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P13861
Assay: Binding affinity to recombinant human full length PKA-R2alpha expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 2021.61
Compound (SMILES): COC1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4cccc(F)c4)c3n2)CC1
InChIKey: AZTXNGBQBIWUIH-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 508.51, ALogP 4.34, HBA 8, HBD 2, PSA 96.78, QED 0.35
Compound (SMILES): Cn1ccc2cc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cnc21
InChIKey: QAUUDKFMRPRUCS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 381.39, ALogP 3.28, HBA 5, HBD 1, PSA 64.74, QED 0.58
Compound (SMILES): CC1C2Cc3ccc(NC=O)cc3C1(C)CCN2CC1CC1
InChIKey: GRERSJXDCJKLDU-UHFFFAOYSA-N
Target: G_PROTEIN_RECEP_F1_2 domain-containing protein (SINGLE PROTEIN), Cavia porcellus
UniProt: A0A286XTF2
Assay: Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 298.43, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1ccccc1CN1CC(C2CC2)N(C(C)=O)c2ccccc21
InChIKey: ZPDGQUMBUIPPPL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.44, ALogP 3.85, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCCCCC(=O)NO)ccc34)n2)cn1
InChIKey: UHZVQVQDXDCANZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using biotinylated lysine 9 acetylated histone H3 (1 to 21 residues) as substrate incubated for 5 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 492.54, ALogP 2.72, HBA 10, HBD 2, PSA 133.39, QED 0.18
Compound (SMILES): c1ccc2c(NCCCCC[Se][Se]CCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: QUFGTPYSVLYXQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 692.71
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)-c1cc(CS(C)(=O)=O)ccc1N(c1ccc(F)cc1F)C2
InChIKey: JAXJTEWEPNDQLB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 455.49, ALogP 4.01, HBA 5, HBD 1, PSA 75.17, QED 0.51
Compound (SMILES): OC1CN(CCc2ccccc2)CCc2ccccc21
InChIKey: DCLXNOJGWJJAOU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 267.37, ALogP 2.82, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Nc1cccc(CNc2ccnc3oc4ccc([N+](=O)[O-])cc4c23)c1
InChIKey: YJQXKYKSVGTLJN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human GST-tagged IGF1R expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 334.34, ALogP 4.08, HBA 6, HBD 2, PSA 107.22, QED 0.33
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(F)c4F)ccc3o2)cc1
InChIKey: PRSGYDHKSWNSGX-ZDUSSCGKSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.4, ALogP 5.19, HBA 5, HBD 1, PSA 73.59, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(Nc5ccc(C(=O)Nc6ccccc6N)nc5)ccc34)n2)cn1
InChIKey: OWTPWQUSKAAQEF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using biotinylated lysine 9 acetylated histone H3 (1 to 21 residues) as substrate incubated for 5 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 573.62, ALogP 4.24, HBA 11, HBD 3, PSA 154.87, QED 0.22
Compound (SMILES): CC1=C(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: GLJNTGMICWRYRF-YDZHTSKRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 510.61, ALogP 4.57, HBA 4, HBD 2, PSA 112.32, QED 0.47
Compound (SMILES): CN1C(=O)C(c2ccccc2)Oc2cc3c(cc21)OCO3
InChIKey: WOYJYJSZSDVLKR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.28, ALogP 2.51, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@@](O)(c3ccc(F)cc3)CC1)N2
InChIKey: NCRZDERILSVITP-MEMLXQNLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.49, ALogP 3.9, HBA 5, HBD 4, PSA 90.04, QED 0.51
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)NC(=O)CN3S(C)(=O)=O
InChIKey: QVYDSTSPZGBXPN-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.47, ALogP 2.56, HBA 5, HBD 2, PSA 108.72, QED 0.64
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2cc(F)c3scc(-c4ccccc4C)c3c2)cc1
InChIKey: FXSSGJSINDBWPD-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.58, ALogP 6.46, HBA 5, HBD 1, PSA 63.69, QED 0.27
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1=NN(c1ccccc1)c1ccccc1
InChIKey: ZRAKIYKWIWZNJS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.8, ALogP 4.83, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): Fc1ccc(Cl)c(COc2cccc3onc(Nc4cccnc4)c23)c1
InChIKey: VZWFUUUUCXTDJT-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of human SMS1 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 369.78, ALogP 5.34, HBA 5, HBD 1, PSA 60.18, QED 0.51
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CCCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: LORZDNSPSSPDTC-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.58, ALogP 1.83, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(N=C=S)cc2)n1
InChIKey: GCTHORYVLNGOSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 483, ALogP 5.16, HBA 9, HBD 1, PSA 75.11, QED 0.37
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: PMTCZGYPVZCNQI-PNUMOUSNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 497.58, ALogP 3.6, HBA 5, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(C(=O)OCc2ccccc2)C2CCCC21
InChIKey: CZPLLQFPEKLFCE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in HEK cells assessed as inhibition of DK-PGD2-mediated attenuation of forskolin-induced intracellular cAMP accumulation preincubated for 10 mins followed by forskolin stimulation measured after 10 to 60 mins by ELISA based chemiluminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.55, ALogP 4.91, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cnn(CCC(=O)O)c1
InChIKey: WYKWDGQGMIYCQD-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.3, ALogP 2.3, HBA 6, HBD 2, PSA 112.37, QED 0.68
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: SAEGVASGMTZGFI-AQYVVDRMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant wild type human FLT3 (R571 to S993 residues) expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.66, ALogP 4.2, HBA 9, HBD 3, PSA 106.15, QED 0.45