lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@H](CCc2ccccc2)NC(=O)COCCOCCOc2ccc(F)cc2CN1C#N
InChIKey: DWHRYSZDGOIMFF-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate incubated for 60 mins
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 484.53, ALogP 2.03, HBA 7, HBD 1, PSA 104.13, QED 0.67
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N\c1ccccc1Br
InChIKey: FQHUMXGMSNOHSE-MVJHLKBCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 98.83 nM (pChEMBL 7)
Descriptors: MW 534.41, ALogP 6.74, HBA 8, HBD 0, PSA 91.08, QED 0.25
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1cnoc1C1CC1)C(=O)O)c1c[nH]nn1
InChIKey: MSFWJZZBXZTTQH-XUWXXGDYSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 583.57, ALogP -1.03, HBA 11, HBD 6, PSA 254.08, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](/C=C1\CCOC1=O)C[C@@H]1CCCO1
InChIKey: MSFOIQNYTTYSCY-UNYMMSJASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 623.72, ALogP 4.12, HBA 7, HBD 3, PSA 132.06, QED 0.21
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: WDMOCZYSSHJQAY-JIMVDJGHSA-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 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1cc(Cl)ccc1NS(C)(=O)=O
InChIKey: VFTMKZXKNIRBJR-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 401.28, ALogP 2.59, HBA 7, HBD 2, PSA 101.8, QED 0.64
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2ccc(N)cc2)cn1
InChIKey: XJVOXPBGMZCIJM-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 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 613.61, ALogP 6.21, HBA 10, HBD 2, PSA 143.09, QED 0.2
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC
InChIKey: KYOHNWYBLFAJGG-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 and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 395.42, ALogP 2.88, HBA 8, HBD 0, PSA 93.86, QED 0.48
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(N)cc(=O)n(Cc4cccc(C(F)(F)F)c4)c3n1)CN(C)CC2
InChIKey: WPRLEMNRXWFXGI-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 = 43.44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 510.52, ALogP 4.18, HBA 8, HBD 2, PSA 98.3, QED 0.42
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3-c2ccc(C(C)(C)C#N)cc2)c(C)c1
InChIKey: OJFQDQYUIAHKRJ-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 = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 427.51, ALogP 4.59, HBA 7, HBD 1, PSA 84.87, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(F)nc4)cn(C)c3c2)cc1C#Cc1c[nH]c2ncncc12
InChIKey: KIXSUPHUAJVAQV-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 500.54, ALogP 5.61, HBA 5, HBD 2, PSA 88.49, QED 0.24
Compound (SMILES): COc1ccc(/C(C)=C(/c2ccccc2)c2ccc(NC(=O)C(=O)O)cc2)cc1
InChIKey: WFADEIAJOWTISW-JWGURIENSA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.44, ALogP 4.7, HBA 3, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): CCOC(=O)c1cc([N+](=O)[O-])c(Oc2ccc(C(=O)OC)cc2)s1
InChIKey: ZOBORTAJZNJCLJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human recombinant his tagged USP10 assessed as deubiquitinase activity
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 351.34, ALogP 3.41, HBA 8, HBD 0, PSA 104.97, QED 0.45
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCN(C3CC3)CC2)c2ccccc12
InChIKey: IPSGBNZYBXZBIP-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.52, ALogP 3.05, HBA 8, HBD 1, PSA 93.17, QED 0.52
Compound (SMILES): Cc1ccc2oc(CCCC(=O)Nc3ccc(S(=O)(=O)NC(=O)NC4CCCCC4)cc3)nc2c1
InChIKey: ZHRJQGZKEXVVIR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.61, ALogP 4.42, HBA 6, HBD 3, PSA 130.4, QED 0.42
Compound (SMILES): COP(=O)(NCCCOc1cccc(-c2cccc(COc3cc(OCc4ccc5nonc5c4)c(CN[C@H](CO)C(=O)O)cc3Cl)c2Cl)c1)OC
InChIKey: LWOXWTWPWFCWGN-WJOKGBTCSA-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 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 745.7 nM (pChEMBL 6.130000114440918)
Descriptors: MW 775.58, ALogP 6.65, HBA 12, HBD 4, PSA 183.73, QED 0.05
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)B(O)O)C1CCCC1
InChIKey: UFPPJOIKWTUQMY-NUTKFTJISA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 426.32
Compound (SMILES): O=C(c1ccccc1Cl)c1cccn1Cc1cccc(O)c1
InChIKey: FXFPKHYMEYTHQI-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 311.77, ALogP 4.13, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1nc(NCCc1c[nH]c3ccccc13)n2Cc1ccc(Cl)cc1
InChIKey: RNYSLJDMYLMEAP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 491, ALogP 4.14, HBA 7, HBD 2, PSA 89.64, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)C(c1c[nH]cn1)CCO2
InChIKey: QEHIKOXIXWLMCV-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 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 214.27, ALogP 2.63, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): CC(c1cnn(Cc2ccccc2)c(=O)c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: QCAHZLSFHRMPBC-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 533.57, ALogP 4.8, HBA 9, HBD 2, PSA 124.74, QED 0.32
Compound (SMILES): COc1ccc(C2=NOC3(CCC(=O)NC3=O)C2)c(OC)c1OC
InChIKey: RKTBPSUWUCWUFM-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 334.33, ALogP 1.01, HBA 7, HBD 1, PSA 95.45, QED 0.83
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2-c1ccc2cc[nH]c2c1
InChIKey: PEMBDAPSQDHVFT-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 = 525.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.4, ALogP 4.03, HBA 5, HBD 3, PSA 101.2, QED 0.43
Compound (SMILES): COc1ccccc1[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(Cc1ccco1)Cc1cccs1
InChIKey: IYIGLWQQAMROOF-HHHXNRCGSA-N
Target: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O15294
Assay: Inhibition of OGT (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 563.66, ALogP 4.44, HBA 7, HBD 2, PSA 121.71, QED 0.26
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(N5CCC(F)(F)CC5)CC4)nn3)CC2)cc1Cl
InChIKey: VIEHTJSRTWVUSK-AQYVVDRMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 = 25.89 nM (pChEMBL 7.590000152587891)
Descriptors: MW 559.06, ALogP 4.82, HBA 7, HBD 1, PSA 94.38, QED 0.54
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(Cc2ccncc2)CC1
InChIKey: IHAVYMGFHMJAIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 473.67, ALogP 4.48, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): CCC(C)OC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: CBUCJJJXZHQQGX-VJOBSUPBSA-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 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 525.5, ALogP 5.18, HBA 5, HBD 0, PSA 72.91, QED 0.37
Compound (SMILES): O=C(c1ccc(-c2cn3c(-c4cc5ccccc5o4)cnc3cn2)cc1)N1CCOCC1
InChIKey: UNFYWRADYYEYQC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 424.46, ALogP 4.28, HBA 6, HBD 0, PSA 72.87, QED 0.43
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2cc(C)ccc2Cl)sc2c1N(C)CC2
InChIKey: KMLYMHIAESKQED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.96, ALogP 4.69, HBA 5, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1ccccn1)C(=O)N2
InChIKey: ATKBNIXAZMWUQG-JYRVWZFOSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 252.27, ALogP 2.58, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): COCCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: PYGGBXCCNQWBFS-GBZTTYCOSA-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 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 527.47, ALogP 4.03, HBA 6, HBD 0, PSA 82.14, QED 0.29
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCN(CCO)CCO)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: KXLXWJDVUCRINQ-JGCGQSQUSA-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 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 108.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 741.62, ALogP 4.56, HBA 12, HBD 5, PSA 179.87, QED 0.08
Compound (SMILES): CNC(=O)c1cccc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: UMDGNDVMRVAECK-MOPGFXCFSA-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 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 463.49, ALogP 2.95, HBA 6, HBD 4, PSA 146.23, QED 0.33
Compound (SMILES): Cc1ccc(CSc2nnc(NC(=O)c3ccc(/C=C4/SC(=O)NC4=O)cc3)s2)cc1
InChIKey: ZSAYNADDPHGYDG-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 468.59, ALogP 4.72, HBA 8, HBD 2, PSA 101.05, QED 0.31
Compound (SMILES): C#CCN1C(=O)[C@H](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: IIBALDWMKAODIG-VIFPVBQESA-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 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 359.34, ALogP 2.01, HBA 6, HBD 2, PSA 81.59, QED 0.64
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCCc3ccc(F)cc3)c(C)c1C2=O
InChIKey: ARXMDCQQPSKYOE-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 382.35, ALogP 2.77, HBA 6, HBD 1, PSA 102.41, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1
InChIKey: DNOTZRLHOVNCJM-GXDHUFHOSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.43, ALogP 2.23, HBA 5, HBD 2, PSA 101.62, QED 0.82
Compound (SMILES): CC(C)CCNCc1cc(=O)[nH]c(Nc2cccc(O)c2)n1
InChIKey: PGRCPHLUULZFHC-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 302.38, ALogP 2.35, HBA 5, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): CN1CCN(c2ncc(Oc3cc(CN4CCC(OCC(=O)O)C4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIKey: NPVPASPENGAFSC-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 573.48, ALogP 4.07, HBA 9, HBD 1, PSA 104.15, QED 0.4
Compound (SMILES): Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(Cl)cc1
InChIKey: VXQIPRWKLACSKZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal USP7 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 330.86, ALogP 4.42, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CC(=O)N1CCC[C@@H](Cn2cc(Cl)nc2-c2cc(C)c(=O)n(C)c2)C1
InChIKey: IOADUTBZVCGNJV-CQSZACIVSA-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.86, ALogP 2.47, HBA 5, HBD 0, PSA 60.13, QED 0.84
Compound (SMILES): Cc1c2c(n(Cc3ccc(C(=O)NO)cc3)c1C)CC(C)(C)CC2=O
InChIKey: OWCADRNHAYPANU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 340.42, ALogP 3.43, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN)cc3)nc3ccccc3c2s1
InChIKey: FHVOZHGYJFJQCI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 526.79, ALogP 9.31, HBA 5, HBD 2, PSA 63.83, QED 0.13
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cccs4)n3c2)cc1)N1CCOCC1
InChIKey: QKBPOTWGKPRFEH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 150.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.48, ALogP 4.2, HBA 5, HBD 0, PSA 46.84, QED 0.53
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(Cl)c1
InChIKey: VLICZFLJDCAXEV-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 372.86, ALogP 4.26, HBA 6, HBD 1, PSA 61.08, QED 0.74
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CC[C@](C)(O)C3)c2)C2(C)CN(C)C2)cc1
InChIKey: WAIHXVBFHGYPGD-DQEYMECFSA-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 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 409.57, ALogP 3.35, HBA 5, HBD 2, PSA 59.83, QED 0.79
Compound (SMILES): O=C(CCCCCCN1C(=O)C/C(=C\c2cccs2)C1=O)NO
InChIKey: QTVQDIBSOXHIPS-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 336.41, ALogP 2.35, HBA 5, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3cc4sccc4s3)cc2/C1=C/c1cnc[nH]1
InChIKey: PNASEKBIBWZPNN-MLPAPPSSSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 392.47, ALogP 4.43, HBA 5, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)cc1
InChIKey: GVLNOGGRKFWOTC-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 = 95.01 nM (pChEMBL 7.019999980926514)
Descriptors: MW 451.58, ALogP 3.68, HBA 8, HBD 2, PSA 96.68, QED 0.54
Compound (SMILES): O=C(CCCCCCCCCCn1cc(CNc2ccc([N+](=O)[O-])c3nonc23)nn1)NCCCCCCCCCCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: LNVWNGAVIXXCNG-USADRKLMSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 2304.19
Compound (SMILES): Clc1cccc(Cn2cnc3c(Cl)nc(Cl)nc32)c1
InChIKey: FIYCVIZTAWEGNI-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 313.57, ALogP 3.83, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1cc(-c2nc(C(=O)N(C)C)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: RFBYPCGNADMZJQ-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.42, ALogP 2.31, HBA 5, HBD 0, PSA 60.13, QED 0.73
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: KTCIGSNUPFHZPK-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 772.88, ALogP 8.23, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): O=P1(O)Oc2cc(-c3ccccc3)c3ccccc3c2-c2c(cc(-c3ccccc3)c3ccccc23)O1
InChIKey: AAASTOCNAXSSIQ-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 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 500.49, ALogP 8.87, HBA 3, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc3c2OCCn2nncc2-3)cc1-n1cnc(C2CC2)c1
InChIKey: WFYHJIKIHJCQRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: RBC Kinase Assay Protocol: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO were used for the assay.Myelin base protein (MPB) was prepared in freshly prepared Base Reaction Buffer. 20 ng of ASK1 kinase was delivered into the substrate solution and gently mixed. Compounds in DMSO were delivered into the kinase reaction mixture (final DMSO concentration 1%). Commercially available 33P-ATP was delivered into the reaction mixture to initiate the reaction. The kinase reaction was incubated for 120 min. at room temperature. Reactions were spotted onto P81 ion exchange paper (Whatman #3698-915). Filters were washed extensively in 0.75% Phosphoric acid. Radioactivity on filters was read, and IC50 values were determined.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.47, ALogP 4.1, HBA 7, HBD 1, PSA 86.86, QED 0.51
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4ccsc4)CC3)c12
InChIKey: ORROLMSJZIAVQD-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.42, ALogP 3.65, HBA 4, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(NC4CC4)n4ncc(C#N)c4n3)cc2-n2cnnc2)CC1
InChIKey: KXWPCOSRTDHHNH-UHFFFAOYSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.53, ALogP 2.25, HBA 11, HBD 2, PSA 115.23, QED 0.45
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3cccs3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: GPMMUPOGOQQHSE-PRIMNGNOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 399.48, ALogP 1.93, HBA 9, HBD 3, PSA 119.31, QED 0.45
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(I)c2)c2nc(-c3ccco3)[nH]c2n1
InChIKey: CBCGYMOYRKRZIW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 497.34, ALogP 5.37, HBA 5, HBD 2, PSA 79.63, QED 0.21
Compound (SMILES): Cc1ccc(CN2CCCCC2)cc1-c1noc(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: GCVYFXYBQCKHCH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 417.51, ALogP 4.94, HBA 5, HBD 1, PSA 67.6, QED 0.65
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1c[nH]c2ccc(F)cc12)C(=O)NCc1ccccc1
InChIKey: SLTJFRJEBDWGCV-FQEVSTJZSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 457.94, ALogP 3.31, HBA 3, HBD 5, PSA 109.87, QED 0.14
Compound (SMILES): CN(C)c1ccnc(CNCCSC2(c3ccccc3)c3ccccc3C=Cc3ccccc32)c1
InChIKey: VYHIGHZHFZXIFU-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 = 12020 nM (pChEMBL 4.920000076293945)
Descriptors: MW 477.68, ALogP 6.45, HBA 4, HBD 1, PSA 28.16, QED 0.3
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccccn1
InChIKey: SQVFIXUVWIABPG-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.52, ALogP 4.2, HBA 5, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(N)cc2)n(C)c1=O
InChIKey: RRTJPZASHABNDW-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 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 443.51, ALogP 2.2, HBA 8, HBD 3, PSA 115.66, QED 0.35
Compound (SMILES): O=C(OC1CCCC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: LIXQWZYCKUAUNY-AZNLDMJXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 408.54, ALogP 3.96, HBA 4, HBD 2, PSA 65.56, QED 0.74
Compound (SMILES): CC1(C)C2CN(C(=O)C3CN(c4ccc(Cl)c(Cl)c4)CCN3C(=O)c3cc(=O)[nH]c4ccccc34)CC21
InChIKey: CRMVLABSVOGPHX-UHFFFAOYSA-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 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 539.46, ALogP 4.28, HBA 4, HBD 1, PSA 76.72, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)N(CC1CCC1)CC(c1ccc(Cl)cc1Cl)CO2
InChIKey: FLTAOBQLOVJBJL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.31, ALogP 5.47, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): Cc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: IWQFCWWNERSMJE-ZDUIBRFZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 551.71, ALogP 3.4, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): CC(=O)Nc1cc([N+](=O)[O-])c(Cl)cc1C(=O)N=C(N)N
InChIKey: GVTYSJIGIHOKDW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 299.67, ALogP 0.62, HBA 4, HBD 3, PSA 153.71, QED 0.32
Compound (SMILES): O=C1Nc2ccc(NC(=O)C3CCCCC3)cc2/C1=C/c1ccc[nH]1
InChIKey: VGOUGGNQEMLRMS-BOPFTXTBSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.41, ALogP 4.03, HBA 2, HBD 3, PSA 73.99, QED 0.74
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccs1
InChIKey: XUCYJAWXQXZKKW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 509.56, ALogP 5.94, HBA 6, HBD 2, PSA 88.16, QED 0.34
Compound (SMILES): C[C@H](CCC(=O)NO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WZXAGWREMCSWMF-HVATVPOCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of human USP2A (258 to 605 residues) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate pre-incubated for 30 mins followed by substrate addition measured for 1 hrs by FRET analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 391.6, ALogP 4.93, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): CCNCCCCn1c2ccccc2c2c3[nH]ncc3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: HTZSGEWQCACFHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 395.51, ALogP 5.7, HBA 3, HBD 3, PSA 61.43, QED 0.32
Compound (SMILES): Cc1cccc(CNC(=O)c2nc3ccc(O)cc3s2)c1
InChIKey: SHWGBSKAKUYTSL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 298.37, ALogP 3.24, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): Cl.Cl.NCC(=O)NCCCCCCn1nnc(-c2ccccn2)n1
InChIKey: WPAQNTJJSPYKOA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 0.37, HBA 7, HBD 2, PSA 111.61, QED 0.65
Compound (SMILES): CC(=O)N1CCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)C1
InChIKey: VSPYYDBQSOJOEX-SXGWCWSVSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 388.43, ALogP 3.06, HBA 4, HBD 2, PSA 87.32, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc5c(c4)OCCO5)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: WBRWZFNCLRHYAE-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 539.6, ALogP 5.62, HBA 7, HBD 1, PSA 82.68, QED 0.3
Compound (SMILES): CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCC[C@H](NC(=O)c2cncc3cccc(O)c23)C1
InChIKey: INWJWOWLPHRPRQ-CVEARBPZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant 3CLpro using fluorogenic substrate (Dabcyl-KTSAVLQ]SGFRK M-E
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 542.39, ALogP 4.12, HBA 7, HBD 4, PSA 146.49, QED 0.27
Compound (SMILES): O=C(CCc1ccccc1)NOC(=O)OCc1ccccc1
InChIKey: YBJNBCKNHXQVKO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 299.33, ALogP 3, HBA 4, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(N)=O
InChIKey: OYFVBKKHXOLILR-LBPRGKRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates. Data for Ca+2 responses were obtained in relative fluorescence units.
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 385.26, ALogP 1.59, HBA 3, HBD 4, PSA 113.32, QED 0.57
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3Cl)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: SIBSEIPFZLOSHR-PDOICOKGSA-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 = 601.5 nM (pChEMBL 6.21999979019165)
Descriptors: MW 598.13, ALogP 1.65, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): NC1CCC(N2CCC(c3ccc(-c4ccc(C(F)(F)F)c(S(N)(=O)=O)c4-c4nn[nH]n4)cc3)CC2)CC1
InChIKey: ODBZZPJGRNDCOT-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 = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 549.62, ALogP 3.65, HBA 7, HBD 3, PSA 143.88, QED 0.44
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: LYUYYIGCZIZIGF-UNBDJWOASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 544.66, ALogP 4.7, HBA 5, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1
InChIKey: ZKIBAYDJDZFTQT-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 597.72, ALogP 4.82, HBA 9, HBD 1, PSA 110.24, QED 0.28
Compound (SMILES): CC(c1cccs1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: BDTKPPVRRBCBEE-UHFFFAOYSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 317.44, ALogP 2.77, HBA 6, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N\c1ccc(F)cc1
InChIKey: PGORFEYMKUPCBI-MVJHLKBCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 23.03 nM (pChEMBL 7.639999866485596)
Descriptors: MW 473.51, ALogP 6.12, HBA 8, HBD 0, PSA 91.08, QED 0.31
Compound (SMILES): CN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2ccnc(N3CCCC3)c2)C1
InChIKey: PRVLMHZTSODMHT-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 = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 421.46, ALogP 3.77, HBA 5, HBD 1, PSA 48.83, QED 0.8
Compound (SMILES): N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cccc(S(=O)(=O)N4CCOCC4)c2)CC3)C1
InChIKey: OIDCEUZVEWFKMP-QGZVFWFLSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of PARK7 (unknown origin) using DiFUMAc as substrate preincubated for 1 hrs followed by substrate addition and measured after 1 hrs by fluorescence plate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 530.63, ALogP 1.1, HBA 9, HBD 1, PSA 135.94, QED 0.57
Compound (SMILES): COc1cc(F)c(-c2ccc(C[C@H](C(=O)O)N(C)C)cc2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: DJCCWQPAKLALEG-VGRNLSRZSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 705.73, ALogP 5.14, HBA 7, HBD 3, PSA 142.11, QED 0.23
Compound (SMILES): Cc1nn(C)cc1C1CC(=O)N(c2cncc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)C1
InChIKey: FMWZAWWRNSOWCB-JKDDQTOVSA-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 487.65, ALogP 3.96, HBA 6, HBD 1, PSA 74.49, QED 0.57
Compound (SMILES): CC(C)c1ccc(/C=C2\CC(=O)N(CCCCCCC(=O)NO)C2=O)cc1
InChIKey: NKHSXSJACURIAJ-QGOAFFKASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.47, ALogP 3.41, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): Nc1nn(C(=O)c2ccc(Cl)cc2)c(N)c1C(=S)Nc1ccccc1
InChIKey: VJMXBAAOXIMWAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H polymerase activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 371.85, ALogP 3.18, HBA 6, HBD 3, PSA 98.96, QED 0.61
Compound (SMILES): O=C(NO)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-n2cc(CCn3nc4ccccc4n3)nn2)cc1
InChIKey: PPTDGJGPIAVTBX-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal 6xHis-tagged recombinant MMP-13 (104 to 274 residues) (unknown origin) expressed in Escherichia coli BL21-DE3 pLys S cells using Ac-PLG-[2-mercapto-4-methyl pentanoyl]-LG-OC2H5 as chromogenic substrate measured every 1 min for 30 mins by DTNB based absorbance assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 532.59, ALogP 1.65, HBA 10, HBD 3, PSA 156.92, QED 0.18