lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1[N+](=O)[O-]
InChIKey: KIIKFZMAIJESBC-LXAPUOBYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 508, ALogP 3.66, HBA 7, HBD 0, PSA 116.05, QED 0.23
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1cccs1
InChIKey: FFTQDSMZXSNIIX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.56, ALogP 4.87, HBA 5, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1cc(Br)cc(Br)c1
InChIKey: WHWPNVHLZGFSQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 540.22, ALogP 5.14, HBA 5, HBD 1, PSA 76.88, QED 0.38
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2c1nc(NCCc1c[nH]c3ccccc13)n2Cc1ccc(Cl)cc1
InChIKey: ZFDNCLIMLRJBNH-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 476.97, ALogP 3.75, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C(F)(F)F)c1
InChIKey: DBHVAMLOHFYXBU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.41, ALogP 4.62, HBA 6, HBD 1, PSA 61.08, QED 0.69
Compound (SMILES): CCC(O)(CC)c1ccc2[nH]c3c(c2c1)Cc1nc(N)ncc1CC3
InChIKey: HYIUOCSMWZBRDQ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 336.44, ALogP 3.24, HBA 4, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4ncccc4c3)c3c(N)ncnc32)CC1
InChIKey: YDCOMRYWJUSJNR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.5, ALogP 3.27, HBA 7, HBD 1, PSA 102.82, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)ccn1
InChIKey: YPHBUJPYVMMZOJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 370.33, ALogP 4.67, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): CNCCCn1c2ccccc2c2c3[nH]ncc3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: IGKMKCXDIDNSAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 367.46, ALogP 4.91, HBA 3, HBD 3, PSA 61.43, QED 0.39
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(N)c1
InChIKey: VUDSCOCEYOZLJD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 282.35, ALogP 1.67, HBA 6, HBD 1, PSA 72.34, QED 0.74
Compound (SMILES): CN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2ccccc2F)C1
InChIKey: PQFKAGMYRBAUQQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 369.36, ALogP 3.91, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)n2ccc3cc(Cl)cnc32)cc1
InChIKey: CCFPVGRWWHVDGW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 325.76, ALogP 3.5, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1ccnn1
InChIKey: ACFRPWLUMIUSAD-NJYVYQBISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 462.51, ALogP 0.12, HBA 7, HBD 3, PSA 143.44, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Nc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: VJZCINBZHXTHAB-SOEVKJKVSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 32330 nM (pChEMBL 4.489999771118164)
Descriptors: MW 515.61, ALogP 5.33, HBA 5, HBD 4, PSA 125.21, QED 0.34
Compound (SMILES): C#CCN1C(=O)[C@@H](C)N(CCC)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: NSKUFRWOVNDXRF-LLVKDONJSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 387.39, ALogP 2.79, HBA 6, HBD 2, PSA 81.59, QED 0.61
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccc(Br)c(F)c1
InChIKey: TZMNOOPWDDUOPB-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 539.41, ALogP 4.78, HBA 5, HBD 1, PSA 85.67, QED 0.24
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(C)c1C2=O
InChIKey: HPGIAYKEZNFWOD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 516.48, ALogP 3.68, HBA 8, HBD 1, PSA 108.89, QED 0.44
Compound (SMILES): CN(C)CCN(C)c1ccc(C(=O)n2nc(-c3ccccn3)nc2N)cc1
InChIKey: MRJYLUJRNFPSNR-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 365.44, ALogP 1.61, HBA 8, HBD 1, PSA 93.17, QED 0.71
Compound (SMILES): O=C(N[C@@H]1C[C@H](n2cc(CNC(=O)c3cc4cc(Br)ccc4c(Br)c3O)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OC[C@@H]1C[C@H](O)O[C@@H]1O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F
InChIKey: XYFDMTGSFVHZOM-CHXPJMCCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Irreversible inhibition of DNA polymerase beta (unknown origin) assessed as inhibition constant by Kitz-Wilson plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1052.93
Compound (SMILES): C#CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(Cc2ccno2)C(=O)[C@H]1C
InChIKey: DFEBWFCZSQPYKA-LLVKDONJSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.38, ALogP 2.57, HBA 8, HBD 2, PSA 107.62, QED 0.47
Compound (SMILES): COc1cc(CNCCO)nc(Nc2ccc3c(c2)OCCO3)n1
InChIKey: VKMGCCLVFRPGDA-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 1.08, HBA 8, HBD 3, PSA 97.76, QED 0.65
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CC3)c(F)c2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: NZIDJKATSPFBKN-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 830.94, ALogP 9.25, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(Br)c4)CC3)c12
InChIKey: WRPWNGPEAYOCMK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 412.29, ALogP 4.35, HBA 3, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cnc(N)s3)cc2)cc1OC
InChIKey: YZCCUHBHNQCWJM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Binding affinity to sQC (unknown origin) assessed as inhibition constant at pH 6
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.47, ALogP 3.21, HBA 7, HBD 2, PSA 103.54, QED 0.67
Compound (SMILES): CC(NC(=O)c1c(N)nn2cccnc12)c1cc(Cl)c2c(C#N)ncn2c1N1CCS(=O)(=O)C(C)C1
InChIKey: JUQFRGPVIULNNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 528, ALogP 1.6, HBA 11, HBD 2, PSA 163.78, QED 0.4
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cc(C(F)(F)F)ccc3F)cc2/C1=C/c1cnc[nH]1
InChIKey: WYYLWCGKWNVVOF-AUWJEWJLSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.33, ALogP 4.31, HBA 3, HBD 3, PSA 86.88, QED 0.44
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCN1CCN(CCc2ccccc2)CC1
InChIKey: PJBVQCTVURXJBM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.62, ALogP 3.96, HBA 4, HBD 1, PSA 40.51, QED 0.53
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCCc1cn(CCCCc2ccccc2)nn1
InChIKey: BQFHLQVMYGAKOM-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition of ISO-induced cAMP production at EC80 preincubated for 15 mins followed by agonist addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 448.61, ALogP 3.99, HBA 6, HBD 2, PSA 72.2, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ZEZRGKDGUQHUAS-YQQFOEJGSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 2029.36
Compound (SMILES): Cc1nc2ccc(-c3ccncc3)nn2c1-c1cccc(OC(F)(F)F)c1
InChIKey: YSMNHYFBBOMUFX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 370.33, ALogP 4.67, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): CCN1CCc2c(sc3ncn([C@@H](C)c4ccccc4)c(=O)c23)C1
InChIKey: ANRATTLUNRXSIO-ZDUSSCGKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 339.46, ALogP 3.45, HBA 5, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): COc1ccc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)cc1OC
InChIKey: ZNLMEKSMDVXWRY-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.53, ALogP 2.46, HBA 9, HBD 2, PSA 106.43, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIKey: MZRJWDYGKMCOEU-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 352.4, ALogP 1.11, HBA 7, HBD 2, PSA 89.64, QED 0.58
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)cc1
InChIKey: BJNLYPVJPNQSND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 17.44 nM (pChEMBL 7.760000228881836)
Descriptors: MW 437.55, ALogP 3.8, HBA 8, HBD 3, PSA 105.47, QED 0.49
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)ccc1OC(C)(C)C(=O)O
InChIKey: MBBHVWQHAJNZPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 436.47, ALogP 4.58, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): COC[C@@]12CC[C@@](c3cn4cc(C(=O)Nc5cccn([C@H]6C[C@H]6F)c5=O)c(OC(C)C)nc4n3)(CO1)C2
InChIKey: WIZVMYNHSUYBOG-NDKONCKKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 511.55, ALogP 3.05, HBA 9, HBD 1, PSA 108.98, QED 0.5
Compound (SMILES): CCOC(=O)C(=O)c1cn(CCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIKey: UHQVKGQRECBLOE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 542.68, ALogP 7.87, HBA 5, HBD 1, PSA 60.33, QED 0.06
Compound (SMILES): Cc1nc(N2CCOCC2)ncc1-c1cc(=O)[nH]c(Nc2ccccc2)n1
InChIKey: JEDMHXJFITYTDB-UHFFFAOYSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of [125I]-VEGF-A165 binding to NRP1 (unknown origin) in HUVEC cells
Measurement: IC50 = 0.598 nM (pChEMBL 9.220000267028809)
Descriptors: MW 364.41, ALogP 2.12, HBA 7, HBD 2, PSA 96.03, QED 0.73
Compound (SMILES): CC1c2cc(Oc3ccccc3)ccc2N=C(N)N1CCCC(=O)N(Cc1ccnn1C)C1CCCCC1
InChIKey: OQRJEPHXVKXXKZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of C-terminal 10-His tagged recombinant human BACE-1 using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-Lys(Dnp)-Arg-Arg-NH2 as substrate pretreated for 10 mins followed by substrate addition and measured every 5 mins for 120 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 514.67, ALogP 5.68, HBA 7, HBD 1, PSA 88.98, QED 0.4
Compound (SMILES): Cc1ccc(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)c(C)c1
InChIKey: ZOUGDTZEKWZRDQ-QHCPKHFHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 439.52, ALogP 4.61, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): C[C@@H](N)CN(C)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1-n1cnnc1
InChIKey: UWOHSRXULMKGTM-CQSZACIVSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.52, ALogP 2.28, HBA 11, HBD 3, PSA 138.01, QED 0.37
Compound (SMILES): Cc1ccc(-c2noc(C(C)(C)c3ccc(-c4ccccc4)cc3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: GACXKJXNKDUKGS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 509.63, ALogP 7.41, HBA 6, HBD 2, PSA 88.25, QED 0.23
Compound (SMILES): Cc1cccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1
InChIKey: ITDJHRPDSVBHRT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 322.41, ALogP 3.9, HBA 5, HBD 1, PSA 51.85, QED 0.8
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccoc1
InChIKey: SRBNHDSHIMWGMC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.4, ALogP 4.15, HBA 5, HBD 1, PSA 69.87, QED 0.6
Compound (SMILES): CCOC(=O)CSc1ccc(C(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1[N+](=O)[O-]
InChIKey: MUGFHDCDOVHDAX-KRWDZBQOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.55, ALogP 3.91, HBA 7, HBD 0, PSA 92.99, QED 0.27
Compound (SMILES): Cc1cc(-c2nc(C(=O)NCC3CCN(C)CC3)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: AVVYTBZQNLISLO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.56, ALogP 2.68, HBA 6, HBD 1, PSA 72.16, QED 0.65
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cccn(C2COC2)c1=O
InChIKey: XMBSBKVLLPFDCM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.51, ALogP 2.32, HBA 9, HBD 1, PSA 108.98, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccccc2F)n(C)c1=O
InChIKey: GLEJWPSVCTYYIC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 446.49, ALogP 2.76, HBA 7, HBD 2, PSA 89.64, QED 0.42
Compound (SMILES): CCOC(=O)/C(C#N)=C(\c1ccc(O)cc1)N1CC(=O)N(/N=C(\C)c2ccc(O)cc2O)C1=S
InChIKey: BMPTXDLKHXXCMZ-AQLMRPAESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 using poly (Glu,Tyr) 4:1 as substrate in presence of ATP
Measurement: IC50 = 19.78 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.5, ALogP 2.45, HBA 9, HBD 3, PSA 146.69, QED 0.19
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=N/c3ccc(C4=NCC(=O)N(C)c5ccc(Cl)cc54)cc3)cc2)n1
InChIKey: TXIQOLDHANVOQA-JEIPZWNWSA-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) peptide as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 574.07, ALogP 5.78, HBA 8, HBD 1, PSA 129.34, QED 0.29
Compound (SMILES): Cc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1C
InChIKey: LKHBVMHFJYFFKV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 336.44, ALogP 4.21, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): Nc1cccc(-c2c(-c3cc[nH]n3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: PCYYUIIBSKPSCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 177.6 nM (pChEMBL 6.75)
Descriptors: MW 599.58, ALogP 6.2, HBA 9, HBD 3, PSA 153.95, QED 0.18
Compound (SMILES): CNC(=O)c1cc(C2CC2)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: MVXGEYVENMHUPC-YADHBBJMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 503.56, ALogP 3.83, HBA 6, HBD 4, PSA 146.23, QED 0.28
Compound (SMILES): Nc1ccc2cc1OC/C=C/CNc1ncc(-c3ccccn3)c(n1)N2
InChIKey: ZIBNPRMRTSOPFE-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 346.39, ALogP 3.22, HBA 7, HBD 3, PSA 97.98, QED 0.46
Compound (SMILES): Fc1cccc2c1OCCC2c1c[nH]cn1
InChIKey: MFHMVMTWNSMUHJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 = 56.92 nM (pChEMBL 7.25)
Descriptors: MW 218.23, ALogP 2.46, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCNC(=O)c1cc3cnccc3[nH]1)c1nnc(C)n1-2
InChIKey: BEEOECFSSLHUJR-SANMLTNESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 643.22, ALogP 6.17, HBA 8, HBD 3, PSA 129.95, QED 0.15
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: FMGALEFRCKPSHT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 395.47, ALogP 4.09, HBA 5, HBD 0, PSA 62.22, QED 0.52
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CSCCNCc3cccnc3C(C)(C)C)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: PYMRXCFAOAFTGR-DYVMYPEFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 486.64, ALogP 2.16, HBA 10, HBD 4, PSA 131.34, QED 0.35
Compound (SMILES): CCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(F)c2F)c2c(N)n[nH]c(=O)c21
InChIKey: JFHABBGYYGYKSF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.45, ALogP 2.8, HBA 6, HBD 2, PSA 109.9, QED 0.5
Compound (SMILES): COc1cc(OC)cc(N2Cc3cnc(Nc4c(C)cccc4NC(=O)CCl)nc3N(Cc3ccc(NC(=O)CCl)cc3)C2=O)c1
InChIKey: CEVASFYKJZJTSE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 664.55, ALogP 6.05, HBA 8, HBD 3, PSA 138.02, QED 0.17
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4ccc(F)cc4C(F)(F)F)c3n1)CN(C)CC2
InChIKey: UYLFIFRLCBPVLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 528.51, ALogP 4.32, HBA 8, HBD 2, PSA 98.3, QED 0.37
Compound (SMILES): CC(c1nc(-c2ccc(Nc3ccc(C(=O)O)cc3)cc2)no1)c1cccc2ccccc12
InChIKey: IWQSOCZFWCVCQY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 435.48, ALogP 6.48, HBA 5, HBD 2, PSA 88.25, QED 0.32
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WLFWKBMOMGVGSW-KJZQOGBRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 462.55, ALogP 2.75, HBA 6, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): CSc1ccccc1-c1n[nH]c2ncc(-c3ccc(N4CCN(C)CC4)cc3)cc12
InChIKey: GOYWVMHYPUMSKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 165.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 415.57, ALogP 4.77, HBA 5, HBD 1, PSA 48.05, QED 0.49
Compound (SMILES): O/N=C/CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: TZHDABLSSVGCNR-CPNJWEJPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 292.34, ALogP 4.4, HBA 4, HBD 1, PSA 58.62, QED 0.43
Compound (SMILES): CCc1ccccc1-n1c(=O)cc(N)c2cnc(Nc3cc4c(cc3OC)CCN(C)C4)nc21
InChIKey: MDGQZVBGLKUVHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using His-tagged SLP-76 as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 456.55, ALogP 3.67, HBA 8, HBD 2, PSA 98.3, QED 0.47
Compound (SMILES): C#CCN1C(=O)[C@H](C)N(CC#C)c2nc(Nc3ccc4c(O)n[nH]c4c3)ncc21
InChIKey: GDTXGHSGLKEJJP-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 387.4, ALogP 1.61, HBA 7, HBD 3, PSA 110.27, QED 0.58
Compound (SMILES): COc1ccccc1-c1cnccc1C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: JPJFXISLENEKBY-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 577.62, ALogP 4.32, HBA 6, HBD 1, PSA 108.49, QED 0.32
Compound (SMILES): Cc1cccc(-c2nc(NC(=O)[C@H](C)N)sc2-c2ccc3ncnn3c2)n1
InChIKey: RVMLOKBXQFATBE-NSHDSACASA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.45, ALogP 2.51, HBA 8, HBD 2, PSA 111.09, QED 0.56
Compound (SMILES): Cn1ccc2cc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)ccc21
InChIKey: HXAIMZXYEYVZDT-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.46, ALogP 2.91, HBA 4, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CN[C@@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: YKBVSHBBFUNEQL-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.58, ALogP 4.87, HBA 7, HBD 3, PSA 128.88, QED 0.18
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)NCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: GIIDSHWKTQBRGB-DCXXXQMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 419.4 nM (pChEMBL 6.380000114440918)
Descriptors: MW 577.71, ALogP 0.67, HBA 7, HBD 5, PSA 170.93, QED 0.22
Compound (SMILES): COc1ccccc1C1=C(C#N)/C(=C(/C#N)c2nnn[nH]2)NC(C)(c2ccccc2OC)C1
InChIKey: XMRMLAOVUHZLII-RELWKKBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 439.48, ALogP 3.34, HBA 8, HBD 2, PSA 132.53, QED 0.58
Compound (SMILES): Cc1nc2ccc(-c3ccncc3)nn2c1CN1CCOCC1
InChIKey: ULRWOULVLLAMPQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 309.37, ALogP 1.93, HBA 6, HBD 0, PSA 55.55, QED 0.74
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccc(OCCN6CCOCC6)cc5)nn4)c3)s2)n1
InChIKey: CTNBHQJETORMIL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) deacetylation expressed in Escherichia coli BL21 (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 686.86, ALogP 4.8, HBA 13, HBD 1, PSA 129.41, QED 0.12
Compound (SMILES): CCN(CC)c1ccnc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)c1
InChIKey: FTDHRKZDRWFOOC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-RHKK(Ac)-MCA as substrate incubated for 60 mins in presence of NAD by fluorogenic assay
Measurement: IC50 = 27280 nM (pChEMBL 4.559999942779541)
Descriptors: MW 495.74, ALogP 7.05, HBA 4, HBD 1, PSA 28.16, QED 0.17
Compound (SMILES): COc1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: ZDQTUWBKEDTMHG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.42, ALogP 3.6, HBA 4, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Cc1cc2[nH]c(=O)n(CC(=O)NC[C@H](NC(=O)c3c(Cl)ccc(C)c3F)C(=O)O)c2cc1C
InChIKey: JTUKSGXZGMYCDU-HNNXBMFYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 476.89, ALogP 2.05, HBA 5, HBD 4, PSA 133.29, QED 0.41
Compound (SMILES): COc1ccc([C@H]2CN(Cc3cnn(S(C)(=O)=O)c3)CC[C@@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VMMBGWVCYCGYLC-PKTZIBPZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 518.04, ALogP 3.53, HBA 7, HBD 2, PSA 105.56, QED 0.5
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: AHMLLEUEIJSJSU-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.31, ALogP 6.51, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
InChIKey: FBKCRWSTGRHOGI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin)
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 292.34, ALogP 4.42, HBA 3, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4n[nH]c5cc(F)ccc45)CC[C@@H]32)N1
InChIKey: IYWYHDLOCSDKEQ-UWJYYQICSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human 5-HT transporter expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 405.48, ALogP 3.26, HBA 4, HBD 2, PSA 64.26, QED 0.7
Compound (SMILES): CC(=O)OCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: GQSOFPJIGWPTDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.73, ALogP 2.94, HBA 4, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4cnn(C)c4)oc4ncnc(Oc5ccc(NC(=O)c6cccn(-c7ccc(F)cc7)c6=O)cc5)c34)cc2)CC1
InChIKey: FPLGAASDZAAKLR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 696.74, ALogP 6.38, HBA 11, HBD 1, PSA 123.55, QED 0.19
Compound (SMILES): CC(c1cnn(C(C)(C)C)c(=O)c1N(CCO)CCO)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: RZVQZONWYMNTJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 526.57, ALogP 1.63, HBA 12, HBD 4, PSA 168.44, QED 0.26
Compound (SMILES): Cc1ccc(NCc2ccc(C(=O)O)cc2)cc1-c1noc(C(C)c2cccc3ccccc23)n1
InChIKey: CMMHHAXXSJTLKS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.54, ALogP 6.66, HBA 5, HBD 2, PSA 88.25, QED 0.28
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(CC(F)(F)F)C2)n1
InChIKey: MSLCBXFEYCLQNV-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 683.16, ALogP 7.69, HBA 8, HBD 2, PSA 109.34, QED 0.16
Compound (SMILES): COc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: DZKNAHXOGKYZNG-YRNVUSSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 282.3, ALogP 2.93, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): Cl.O=C(CN1CCCCC1)NCC1(Nc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: MXOOAEUYFIWKTF-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.66, ALogP 4.89, HBA 4, HBD 2, PSA 47.61, QED 0.49
Compound (SMILES): CNCCN(C)Cc1ccccc1OC1CCC(COC)(COC)CC1.Cl.Cl
InChIKey: DDQCHXLIWNXUOS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 364.53, ALogP 2.94, HBA 5, HBD 1, PSA 42.96, QED 0.65
Compound (SMILES): NS(=O)(=O)c1c(Br)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIKey: KIHQLFRLBARMNB-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.36, ALogP 2.41, HBA 6, HBD 3, PSA 126.65, QED 0.55
Compound (SMILES): CNc1nc(F)nc2c1ncn2Cc1cccc(Cl)c1
InChIKey: QRWOWCTYTJNZEE-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.72, ALogP 2.71, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)c3ocnc23)cc1
InChIKey: SHUGEXCYLOKTJZ-NHCUHLMSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 508.53, ALogP 5.45, HBA 7, HBD 0, PSA 90.58, QED 0.28
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCc3ccccc3)c(C)c1C2=O
InChIKey: WHDJCNYRWURBSJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 350.33, ALogP 2.59, HBA 6, HBD 1, PSA 102.41, QED 0.61
Compound (SMILES): O=P1(O)Oc2c(C3=C4C=CC=C5C=CC6=C(C(=C3)CC=C6)C54)cc3ccccc3c2-c2c(c(-c3cc4cccc5ccc6cccc3c6c54)cc3ccccc23)O1
InChIKey: BYUYAYNQARHDBI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 750.79, ALogP 13.73, HBA 3, HBD 1, PSA 55.76, QED 0.14
Compound (SMILES): O=C(NCc1ccc(-c2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)s1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: ODKXPJUKDXDIIX-OUBUFZLKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 863.05, ALogP 7.41, HBA 10, HBD 6, PSA 164.22, QED 0.05