lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSC1CC(=O)N(CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)(C)C)C(N)=O)C1=O
InChIKey: PCOWDDGIHOEONK-QEKHXFHNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 6.01 nM (pChEMBL 8.220000267028809)
Descriptors: MW 3032.57
Compound (SMILES): c1ccc(-c2ccc(Cn3nnc4ccccc43)cc2)cc1
InChIKey: FAFBDZAJPWABST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 285.35, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): O=C(CCC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: YSKAMRMNCLLBOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 2894 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.97
Compound (SMILES): COc1ccc(NS(=O)(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: XOHSQHQFKDLSOB-ZHACJKMWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of ED-tagged Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.8, ALogP 3.76, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): CN(C(=O)Nc1ccc(C(F)(F)F)nc1)[C@@H]1CCN(C#N)C1
InChIKey: YPLVMGYIAMUYAZ-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 313.28, ALogP 2.12, HBA 4, HBD 1, PSA 72.26, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(Cl)c(F)c3)no2)cc1
InChIKey: XBMQGJBWDIACKV-AWNIVKPZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.87, ALogP 6.61, HBA 4, HBD 0, PSA 52.33, QED 0.24
Compound (SMILES): CCNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: LADINSLSXUQSSS-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 455.5, ALogP 4.21, HBA 7, HBD 3, PSA 129.61, QED 0.4
Compound (SMILES): O=C(CN1C(=O)CNC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCC3(CC3)C2)c1
InChIKey: MBIJLKDVOSALOM-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.88, ALogP 1, HBA 5, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CC(CF)C3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OXWBLBDJUUJFFV-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 489.54, ALogP 5.2, HBA 6, HBD 2, PSA 71.39, QED 0.5
Compound (SMILES): O=C(NCC1(c2ccc(Cl)nc2)CCCCC1)c1c(Cl)ccc2[nH]ccc12
InChIKey: HZVCQFHFPSLEKP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced calcium mobilization incubated for 90 mins in presence of ATP by YO-PRO-1 dye based tetra FLIPR assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 402.33, ALogP 5.5, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): CCCN1CC(c2ccc(N)nc2)OC[C@@H]1C
InChIKey: DFTCYTDJDXZFSK-NUHJPDEHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 235.33, ALogP 1.84, HBA 4, HBD 1, PSA 51.38, QED 0.87
Compound (SMILES): COc1cc(CNc2ccc(C(=N)N)cc2)ccc1OCCC(C)C
InChIKey: RNRSEOCVSAMSIV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 341.46, ALogP 4.02, HBA 4, HBD 3, PSA 80.36, QED 0.48
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1)c1ccc(Cl)c(Br)c1
InChIKey: XHQFNTHKFDVQAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly (Glu, Tyr) 4:1 as substrate preincubated with substrate followed by enzyme challenge for 1 hr by ELISA
Measurement: IC50 = 542.2 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.15, ALogP 6.55, HBA 2, HBD 2, PSA 57.78, QED 0.36
Compound (SMILES): CCCCCCCCCCOc1cc(C(=O)NO)on1
InChIKey: RGWYNCCRXZPBHZ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 284.36, ALogP 3.31, HBA 5, HBD 2, PSA 84.59, QED 0.37
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(C#N)ccc1C(=O)O)c(=O)n2C
InChIKey: XSOZTGIFZLFOJE-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 475.51, ALogP 0.47, HBA 10, HBD 2, PSA 152.17, QED 0.51
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4cc(OCCO)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: OXQCNDDWRHBCGM-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 432.53, ALogP 2.94, HBA 8, HBD 2, PSA 102.32, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: WGRFVTZNPPVXBJ-XBUABPDJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2676.11
Compound (SMILES): CCCCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: JEYPEAGDZJHCFS-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 321.22, ALogP 1.53, HBA 3, HBD 5, PSA 127.09, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: KYENXKDRIQKRJP-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 472.47, ALogP 6.64, HBA 4, HBD 1, PSA 59.29, QED 0.32
Compound (SMILES): CONC(=O)CC(C)c1cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(C)nc2cc1C
InChIKey: HUKUEBOFXLTXHK-YSSOQSIOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.5, ALogP 5.61, HBA 5, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): O=C(C/N=C1/S/C(=C\c2ccccc2)C(=O)N1c1ccccc1)Nc1ccccc1
InChIKey: UFZFOOVAUPVZFC-KCBWDOQGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 413.5, ALogP 4.8, HBA 4, HBD 1, PSA 61.77, QED 0.61
Compound (SMILES): Cc1cc(C(=O)N[C@H](Cc2ccccc2)C(N)=O)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: VFNSABNZYLMXCA-QGZVFWFLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 545.99, ALogP 4.36, HBA 5, HBD 3, PSA 118.36, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1C(F)(F)F
InChIKey: OJEAYTLHOJKPMI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 481.48, ALogP 4.7, HBA 6, HBD 2, PSA 95.06, QED 0.43
Compound (SMILES): Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1cccc(Cl)c1
InChIKey: ILXPAZADFOFIPN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.93, ALogP 6.48, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): COc1cc(Cl)ccc1S(=O)(=O)Nc1ccc2oc(=O)ccc2c1
InChIKey: YOZZAZWFOXQBAU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 365.79, ALogP 3.26, HBA 5, HBD 1, PSA 85.61, QED 0.72
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2cc(C#N)ccc2F)CC1
InChIKey: KJKUDTIUWYEPIP-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 474.5, ALogP 2.28, HBA 9, HBD 1, PSA 123.1, QED 0.58
Compound (SMILES): Cl.Cl.O=C(CN1CCCCC1)Nc1ccc(OC2CCN(C3CCCC3)CC2)cc1
InChIKey: PQLJYFPOJCHBNB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 385.55, ALogP 3.9, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O=C(NC1CC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: QXULJGYMRHLVGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 428.41, ALogP 3.71, HBA 4, HBD 2, PSA 76.02, QED 0.63
Compound (SMILES): Fc1ccc2nc(-c3cn[nH]c3)n(C3CC3)c2c1
InChIKey: WXKWLZQQQRGZDD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 242.26, ALogP 2.9, HBA 3, HBD 1, PSA 46.5, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: LRDNFUOROHPOLN-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 383.83, ALogP 4.71, HBA 4, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5OC)c5n(c4=O)CCCC5)C3)c2c1
InChIKey: FHKKWZHYXCTIQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 556.71, ALogP 5.17, HBA 7, HBD 1, PSA 81.49, QED 0.29
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccc(F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: QCFQPLRYJXIOOO-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 391.21
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: FGOKSIFDAFMBBE-MBLBTYFOSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1392.59
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2c1CCC2
InChIKey: GMTNGZBVLODQBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 531.68, ALogP 4.73, HBA 8, HBD 1, PSA 108.21, QED 0.47
Compound (SMILES): NC1=N[C@@]2(COc3ccc(NC(=O)c4cnc(OCC(F)(F)F)cn4)cc32)[C@H](C(F)(F)F)C1
InChIKey: NHPOYCGIZBWSCG-CXAGYDPISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli preincubated for 1 hr followed by Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH substrate addition by spectroflurimetric assay
Measurement: IC50 = 7079 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.35, ALogP 3.2, HBA 7, HBD 2, PSA 111.72, QED 0.66
Compound (SMILES): COc1ccc(N(C(=S)NCCCn2cncc2C)C(C)C)cc1OC
InChIKey: UTKVFQVLGCOVFT-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 376.53, ALogP 3.39, HBA 5, HBD 1, PSA 51.55, QED 0.56
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1cccc(F)c1
InChIKey: WFEMKVDDNYAIHJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.35, ALogP 4.01, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: LBJZTOSGZWXDRK-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 620.65, ALogP 4.42, HBA 8, HBD 1, PSA 100.29, QED 0.29
Compound (SMILES): COc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3scnc3c2)C2CCC2)c(Cl)c1
InChIKey: FQJCNJNXJOVYNW-ZDZQMEADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 502.04, ALogP 7.82, HBA 4, HBD 1, PSA 59.42, QED 0.21
Compound (SMILES): Cc1cccc(Cn2cc(Cn3c4ccccc4c4ccccc43)nn2)c1
InChIKey: OVDJCQXWZCWBSR-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q04844
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 10 secs measured at 30 s intervals for two minutes by Ellman's method
Measurement: IC50 <= 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 352.44, ALogP 4.79, HBA 4, HBD 0, PSA 35.64, QED 0.47
Compound (SMILES): CN1CCN(c2nc(-c3ccc(O)cc3)nc3[nH]cnc23)CC1
InChIKey: IYLPCMQBTWUXLQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO-A1 cells incubated for 60 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.36, ALogP 1.48, HBA 6, HBD 2, PSA 81.17, QED 0.75
Compound (SMILES): O=C(NCCCC[C@H]1CN=C(c2cccc(O)c2O)N1)c1ccccc1O
InChIKey: VJUCJUUVCOKKEG-ZDUSSCGKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase using arachidonic acid as substrate preincubated for 10 mins followed by susbtrate addition and measured after 10 mins by reverse phase HPLC method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 369.42, ALogP 2.12, HBA 6, HBD 5, PSA 114.18, QED 0.38
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](Cc1nn[nH]n1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: NWIKOXMHEHTGNY-BKHJTQGXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 806.16, ALogP 4.05, HBA 9, HBD 7, PSA 233.18, QED 0.08
Compound (SMILES): O=C1CC(NC(=O)OCc2ccccc2)C(=O)N1
InChIKey: QRQMHYISDDHZBY-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.24, ALogP 0.33, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1cc(C3CC3)nn1C)CC2
InChIKey: KMQHITDJALBWNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 426.53, ALogP 3.93, HBA 8, HBD 2, PSA 99.47, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(OCCN3CC(CF)C3)cc1)C1=C2CCOc2ccc(O)cc21
InChIKey: ZAOKUTVDZUKXHT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 489.54, ALogP 5.2, HBA 6, HBD 2, PSA 71.39, QED 0.5
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccccn5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccccn1
InChIKey: XXIATXIIDSNZBD-ONFDFNSZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 2635.9 nM (pChEMBL 5.579999923706055)
Descriptors: MW 935.15, ALogP 10.06, HBA 10, HBD 2, PSA 150.38, QED 0.12
Compound (SMILES): C[C@H]1c2cccc(-c3cn[nH]c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: GTKPERCIOSBVNI-DZGCQCFKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1 receptor expressed in HEK293 assessed as cAMP production incubated for 60 mins by HTRF assay
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 430.34, ALogP 4.43, HBA 3, HBD 2, PSA 69.22, QED 0.64
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@@H]2C(F)(F)F)C1=O
InChIKey: IBPGRSASCGUKNK-CJFMBICVSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.5, ALogP 3.46, HBA 5, HBD 2, PSA 108.05, QED 0.63
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCCO)c(Cc3ccccc3)c1COC2
InChIKey: IFFTZKPHBYHGLY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 365.46, ALogP 2.99, HBA 6, HBD 1, PSA 60.17, QED 0.73
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cnccn2)c1
InChIKey: PQMGREWKWXGOQK-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.43, ALogP 3.93, HBA 6, HBD 1, PSA 91.14, QED 0.65
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3ccc(-c4ccc(NC(C)=O)nc4C)cc3c2=O)c1
InChIKey: FPXDQZUOFXALPE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in recombinant HEK293 Tet-on cells assessed as inhibition of alpha-beta-methylene-ATP induced calcium release by fluo-4 dye based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.52, ALogP 3.99, HBA 7, HBD 1, PSA 95.34, QED 0.45
Compound (SMILES): Cn1c(=O)[nH]c2ccc(OCc3ccc(Cl)cc3)cc21
InChIKey: LDWHTZBIKIPTGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 288.73, ALogP 3.1, HBA 3, HBD 1, PSA 47.02, QED 0.8
Compound (SMILES): N#CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: LTRGTHZIATYNCN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 13740 nM (pChEMBL 4.860000133514404)
Descriptors: MW 262.66, ALogP 2.24, HBA 5, HBD 1, PSA 91.81, QED 0.92
Compound (SMILES): COP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIKey: OTVNMWQZYDAHGR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 517.54, ALogP 7.72, HBA 5, HBD 2, PSA 88.77, QED 0.21
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3ccc(Br)s3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: FIOXKODPLXWXKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 83360 nM (pChEMBL 4.079999923706055)
Descriptors: MW 527.43, ALogP 4.73, HBA 6, HBD 2, PSA 96.85, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: JZEJQZHORPNVQS-BJLQDIEVSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 558.58, ALogP 1.74, HBA 5, HBD 5, PSA 157.48, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: JAKBYDCTYVQKOT-ZCMJGTOQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1656.88
Compound (SMILES): Cc1ccc(-c2[nH]c3nc(N)nn3c(=O)c2Cc2cccc(Cl)c2)cc1
InChIKey: PMDLPNAJEVYVSK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 365.82, ALogP 3.22, HBA 5, HBD 2, PSA 89.07, QED 0.58
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)c1ccccc1
InChIKey: UQTYLQNPMCWHGE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged HDAC1 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 4.16, HBA 3, HBD 2, PSA 58.36, QED 0.69
Compound (SMILES): O=C(c1ccc(O)cc1)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
InChIKey: IGQOHHXGWRYPLU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradation of ERalpha incubated for 24 hrs by In-Cell Western assay
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 493.56, ALogP 5.62, HBA 7, HBD 2, PSA 79.23, QED 0.29
Compound (SMILES): COc1cc(-n2c(=O)[nH]c(=O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1
InChIKey: YGXKWHYOUVMDLR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Agonist activity at IGF1R (unknown origin) in expressed in HEK293 cells incubated for 3 hrs and measured after 60 hrs in presence of IGF-1 by fluorescence complementation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.39, ALogP 2.48, HBA 7, HBD 1, PSA 95.32, QED 0.55
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XZHRFYRYFPDCTI-LZTUKHPSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1581.74
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(F)c(OC)c5)CC4)cc3)[nH]c2c1=O
InChIKey: XDSUHRIADDXQHB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.629 nM (pChEMBL 9.199999809265137)
Descriptors: MW 556.62, ALogP 2.14, HBA 8, HBD 2, PSA 133.39, QED 0.34
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N(C)c4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: WBUOCDGSBFEIOR-DDDALXFXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as increase in ERK1/2 phosphorylation after 5 mins by alphascreen assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 463.33, ALogP 1.93, HBA 8, HBD 3, PSA 116.4, QED 0.51
Compound (SMILES): FCc1cccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)c1
InChIKey: AQCFYNGHCRDYNO-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 368.48, ALogP 4.41, HBA 5, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)NCc1ccc2c(c1)CCCN2
InChIKey: ABTFDUSGCSGBMO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Inhibition of CypD (unknown origin) PPIase activity using N-Suc-AAPF-p-nitroanilide as substrate preincubated with enzyme for 10 mins followed by chymotrypsin addition and further incubation for 4 mins followed by substrate addition
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.45, ALogP 1.69, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: FGXVXIIWZSHBMQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.43, ALogP 3.63, HBA 6, HBD 1, PSA 100.77, QED 0.45
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O
InChIKey: DPLTYJVUIMKUMA-PXVQXMSQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1632.87
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RMVBURWVMGCXIM-RQNGQPMRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 2794.43
Compound (SMILES): Cn1cc(C2(C)CCCCO2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: FHHDFBLOEQYULL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.48, ALogP 2.82, HBA 5, HBD 1, PSA 77.4, QED 0.89
Compound (SMILES): [O-][S@+](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Cl)cc1
InChIKey: VUCCVUMORSZKOG-VGOFRKELSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 347.89, ALogP 4.83, HBA 3, HBD 0, PSA 35.95, QED 0.62
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: SFRVCJZKRWLTRM-QQVIFTEYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1733.97
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XRWGWRHXWJHKMY-JOCHJYFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 542.15, ALogP 6.5, HBA 5, HBD 3, PSA 84.22, QED 0.22
Compound (SMILES): NCCCCNc1nc(Nc2ccc(Oc3nccs3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: UQUXPBRFRNMBHY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 464.6, ALogP 5.08, HBA 10, HBD 3, PSA 115.8, QED 0.28
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O)C(C)C
InChIKey: OXHGHPHROGDKAW-OKADMIHUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2684.02
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(C(=O)O)n2)cc1
InChIKey: WXVZXCCYJFBRBI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 374.44, ALogP 2.92, HBA 7, HBD 1, PSA 107.2, QED 0.54
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: UYZWHIPLIXRINY-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 531.48, ALogP 6.16, HBA 5, HBD 1, PSA 74.59, QED 0.39
Compound (SMILES): COP(C)(=O)N1CCCC(Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: MYFFQYCFMVTFQJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 491.26, ALogP 3.56, HBA 8, HBD 3, PSA 125.11, QED 0.18
Compound (SMILES): CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: RCYVGVSCUZLAMY-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 512.66, ALogP 2.8, HBA 8, HBD 2, PSA 103.45, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCc3ccccc3C2)c1
InChIKey: SORZBGVKXOEHNN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 3.38, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CC[C@@H](C(=O)N(C)C)C4)c1
InChIKey: FZCDZTJYZBKDBO-OAHLLOKOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 441.55, ALogP 2.91, HBA 7, HBD 0, PSA 73.66, QED 0.59
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Cl)cc2)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O
InChIKey: GDSFNMKEQYSILH-OJDZSJEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 569.19, ALogP 5.37, HBA 5, HBD 3, PSA 82.7, QED 0.29
Compound (SMILES): CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C(C)(C)C)ccc23)cc1Cl
InChIKey: OYXDGDXXDVCSPC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 478.01, ALogP 4.79, HBA 6, HBD 1, PSA 90.29, QED 0.55
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WBRPRLIZJZYOOB-DXBYFZPISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 2872.5
Compound (SMILES): O=C(c1c(O)cc(Cl)c(F)c1Cl)N1CCC2(CCC2)C1
InChIKey: JWYLZXMXHSNUDJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.17, ALogP 3.85, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): C[C@H]1c2cccc(-c3cnn(C)c3)c2C[C@H](CO)N1C(=O)Cc1ccccc1Cl
InChIKey: NUZBWQNSAWYYEI-MAUKXSAKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1 receptor expressed in HEK293 assessed as cAMP production incubated for 60 mins by HTRF assay
Measurement: EC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 409.92, ALogP 3.79, HBA 4, HBD 1, PSA 58.36, QED 0.71
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2[S+]1[O-]
InChIKey: FVGUNTUWWCOKJG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR peptide as substrate after 90 mins by fluorescence polarisation assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 425.51, ALogP 2.26, HBA 7, HBD 1, PSA 94.82, QED 0.65
Compound (SMILES): CC(=O)NCCCCCCNC(=N)NCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: YGIWXHQTRRVODY-SKYWUHBASA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 947.15, ALogP -1.69, HBA 11, HBD 11, PSA 329.53, QED 0.04