lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC(C)OC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: WQTXUQYUMWEWFP-NBZBWBJPSA-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 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 541.5, ALogP 4.42, HBA 6, HBD 0, PSA 82.14, QED 0.36
Compound (SMILES): Cc1ccc(-c2nc(N3CCN(CCN(C)C)CC3)ncc2-c2ccoc2)cc1.Cl.Cl
InChIKey: KUWGBVTXKFIINL-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of flag-tagged CARM1 (unknown origin) methyltransferase activity expressed in HEK293T cells using H3R17 peptide and SAM as substrate by MTase-Glo reagent based luminometer analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 391.52, ALogP 3.4, HBA 6, HBD 0, PSA 48.64, QED 0.64
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2ncccc12
InChIKey: CXRQKKHCXOOVMA-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 371.41, ALogP 2.42, HBA 9, HBD 3, PSA 144.35, QED 0.5
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)C=CS(=O)(=O)O4)ccc2Cl)C[C@H](C)S1
InChIKey: FGJFVGOTDGJXPU-OKILXGFUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 529.06, ALogP 3.8, HBA 7, HBD 1, PSA 109.85, QED 0.6
Compound (SMILES): Cc1cccc(CSc2nnc(NC(=O)c3ccc(/C=C4/SC(=O)NC4=O)cc3)s2)c1
InChIKey: ILWBEOMLWMWVKH-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 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 468.59, ALogP 4.72, HBA 8, HBD 2, PSA 101.05, QED 0.31
Compound (SMILES): COc1cnc(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIKey: MCSGFMYFWQIHKJ-BAYWULLTSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 615.59, ALogP 4.31, HBA 7, HBD 3, PSA 151.76, QED 0.32
Compound (SMILES): C#CCC1CCc2nnc(-c3cccc(NC(=O)c4cc(-n5cnc(C6CC6)c5)c(C)cc4F)n3)n21
InChIKey: NMCXKFWFVDHTEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 0.5 to 5 hrs by TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 481.54, ALogP 4.61, HBA 7, HBD 1, PSA 90.52, QED 0.41
Compound (SMILES): COc1cccc2c(N3CCC(CC(CNC(=O)[C@@H](N)C(C)(C)C)P(=O)(O)O)CC3)ncnc12
InChIKey: VQXQPTPZYXFOQV-OTOKDRCRSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) using cGAMP as substrate assessed as inhibition constant at pH 7.4
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 493.55, ALogP 2.28, HBA 7, HBD 4, PSA 150.9, QED 0.41
Compound (SMILES): CCOC(=O)ONC(=O)CCc1ccccc1
InChIKey: LTMKJXIUTMNOTI-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 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.25, ALogP 1.82, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(OCc2cn(Cc3ccccc3F)nn2)cc1
InChIKey: RGTFVDUTCUCYIF-UVHMKAGCSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate
Measurement: IC50 = 16430 nM (pChEMBL 4.78000020980835)
Descriptors: MW 454.47, ALogP 3.82, HBA 7, HBD 1, PSA 93.76, QED 0.34
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccccc1
InChIKey: IDBRLACAIMORGF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 1438 nM (pChEMBL 5.840000152587891)
Descriptors: MW 326.4, ALogP 3.25, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PHIUHBOJEMIHQZ-HWMIXANQSA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 2078.08
Compound (SMILES): CC1(C)CC(=O)c2c(n(Cc3ccc(C(=O)NO)cc3)c3ccc(Br)cc23)C1
InChIKey: XJGCDHVARDESCU-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.33, ALogP 4.73, HBA 4, HBD 2, PSA 71.33, QED 0.46
Compound (SMILES): O=c1c2nn(CCO)cc2c2ccc(Cl)cc2n1-c1cccnc1
InChIKey: PTHDRMQWFSQATJ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.77, ALogP 2.38, HBA 6, HBD 1, PSA 72.94, QED 0.62
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1n1cc(COc2ccccc2)nn1
InChIKey: OBMIHIWLXNCERH-OXGONZEZSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human OGA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 351.36, ALogP -0.52, HBA 9, HBD 3, PSA 119.09, QED 0.64
Compound (SMILES): O=C(O)[C@@H]1CS[C@H]2CS[C@H](CCS)N21
InChIKey: ARGYSAZOQRFRAG-XVMARJQXSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 251.4, ALogP 1.21, HBA 5, HBD 2, PSA 40.54, QED 0.74
Compound (SMILES): Oc1cccc(N2[C@@H]3CC[C@H]2CN(CC2CC2)C3)c1
InChIKey: FNCZYXOVADVKHE-GASCZTMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP level preincubated for 15 mins followed by agonist addition and measured after 30 mins by HitHunter cAMP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.37, ALogP 2.46, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): Cc1cc(-n2cnc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)c2)ncc1C#N
InChIKey: YRAHNYQOXSNDCE-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 403.44, ALogP 2.25, HBA 8, HBD 2, PSA 113.06, QED 0.61
Compound (SMILES): Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: HWDCRORLDSSJAU-QHCPKHFHSA-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 530.65, ALogP 4.75, HBA 8, HBD 3, PSA 118.13, QED 0.28
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C3NCCc4c3[nH]c3ccccc43)cc2OC)c(F)c1
InChIKey: GPVQXUQHUKKGMR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.51, ALogP 4.92, HBA 5, HBD 2, PSA 72.58, QED 0.4
Compound (SMILES): [O-][n+]1ccc2[nH]nc(C3CC3)c2c1-c1ccc(OC(F)F)cc1
InChIKey: FXJJQFYNTFYNDB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a (unknown origin) using methionine and ATP as substrate assessed as reduction in S-adenosyl-L-methionine formation incubated for 300 mins by RapidFire-Mass Spectrometry analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.3, ALogP 3.34, HBA 3, HBD 1, PSA 64.85, QED 0.59
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCN(CC(F)(F)F)CC2)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: RPRPWKQJRMERRH-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.47, ALogP 2.05, HBA 8, HBD 1, PSA 78.34, QED 0.65
Compound (SMILES): N#Cc1ccc(C2Cc3ccc(NC(=O)Nc4ccc(Br)cc4)cc3C(=O)N2CCCN)cc1
InChIKey: GZGXYQYLMQHUTH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 518.42, ALogP 5.05, HBA 4, HBD 3, PSA 111.25, QED 0.42
Compound (SMILES): CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: XZZCHIJXVPFEOW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.93, ALogP 3.39, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2cn(CCNS(=O)(=O)c3ccccc3)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: IRQFGEGMIDDQAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 555.62, ALogP 3.41, HBA 10, HBD 3, PSA 156.68, QED 0.23
Compound (SMILES): O=C(O)c1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)s2)cc1
InChIKey: KFIUJWYVLYQUOY-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Mus musculus
UniProt: E2JF22
Assay: Agonist activity at mouse PIEZO1 transfected in HEK293-T-REx cells assessed as activation of intracellular Ca2+ level
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.31, ALogP 5.5, HBA 5, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: OEJGUKWYHWPKBA-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 = 970.6 nM (pChEMBL 6.010000228881836)
Descriptors: MW 551.68, ALogP 5.2, HBA 7, HBD 2, PSA 122.79, QED 0.29
Compound (SMILES): COCCC(=O)N1CCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: SRLVXCDEMJUVFM-AQTBWJFISA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.51, ALogP 3.46, HBA 5, HBD 2, PSA 96.55, QED 0.57
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4ccc(C(=O)N5CCNC(=O)C5)cn4)c3)cc21
InChIKey: IKEGLJUOFSRILW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 456.51, ALogP 2.78, HBA 8, HBD 2, PSA 117.93, QED 0.47
Compound (SMILES): CC1(CNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2NC(=O)c2cc(O[C@H]3CC[C@@](C)(C(=O)O)CC3)ccn2)CCC1
InChIKey: XTLCKTPPSBYDJC-YPLDUZHGSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 497.64, ALogP 3.94, HBA 5, HBD 3, PSA 117.62, QED 0.5
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(NC(=O)c2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: QZCVJKMQOZDYJT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.47, ALogP 6.16, HBA 2, HBD 2, PSA 48.13, QED 0.35
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(O)cc3s2)c1OC
InChIKey: KQZBODGYBUEQLI-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 344.39, ALogP 2.95, HBA 6, HBD 2, PSA 80.68, QED 0.74
Compound (SMILES): Cn1ccc2cccc(NS(=O)(=O)CCN3CCC[C@H](N)C3)c21
InChIKey: OMDUEBREYSGTAT-AWEZNQCLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 336.46, ALogP 1.34, HBA 5, HBD 2, PSA 80.36, QED 0.86
Compound (SMILES): C[C@]1(C(=O)O)C[C@@H]1[C@H](N)C(=O)O.Cl
InChIKey: QWPZQJSGAWBTFK-FYKNKCDXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3F)cc21
InChIKey: LTZDVVWEMQJFAP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS primed human differentiated THP-M cells derived PMA induced THP-1 cells assessed as inhibition of IL-1 beta level preincubated with compound for 24 hrs followed by LPS stimulation for 3 hrs and further incubated with ATP for 1 hr by ELISA method
Measurement: IC50 = 13190 nM (pChEMBL 4.880000114440918)
Descriptors: MW 384.45, ALogP 2.34, HBA 4, HBD 1, PSA 83.55, QED 0.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIKey: AXVVZATZJGSLJI-USJZOSNVSA-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 468.4
Compound (SMILES): [2H]C1([2H])C([2H])([2H])C([2H])([2H])C(O)(c2cc(N3CCOC[C@H]3C)nc3c2cnn3-c2cc[nH]n2)C([2H])([2H])C1([2H])[2H]
InChIKey: FQKXKPOYKGSMGM-HEZOAATPSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 382.47, ALogP 2.52, HBA 7, HBD 2, PSA 92.09, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: OQYAYTWFLPMJAY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 664.18, ALogP 8.78, HBA 8, HBD 2, PSA 90.42, QED 0.12
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3cccc(Cl)c3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: FANAMKFOPOODAH-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 807.33, ALogP 8.88, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCO)n(C)n3)n2)c1
InChIKey: KDLATNDSHCULBL-UHFFFAOYSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 366.43, ALogP 1.96, HBA 7, HBD 3, PSA 104.96, QED 0.62
Compound (SMILES): Cc1ncsc1-c1ccc(CNC[C@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
InChIKey: XZCRXMQLBGTUFP-GNOPPAGOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 884.16, ALogP 6.94, HBA 11, HBD 6, PSA 197.24, QED 0.03
Compound (SMILES): COc1cccc([C@@H](C)n2cnc3sc4c(c3c2=O)CCNC4)c1
InChIKey: PDXLLRFSJQQJPS-LLVKDONJSA-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 341.44, ALogP 2.72, HBA 6, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): Cc1cc(-n2cc(CN3CCNC(c4ccc5c(c4C)COC5=O)C3C)cn2)ncc1C#N
InChIKey: GWUUGKSEIAEARJ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.52, ALogP 2.96, HBA 8, HBD 1, PSA 96.07, QED 0.62
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc2sc3ccc(Br)cc3c2c1
InChIKey: IIQBKJBKLUHFEO-UHFFFAOYSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of laforin (1 to 331 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 393.14, ALogP 5.04, HBA 2, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)CCC(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: UZGZJJYPTHPTIC-IBGZPJMESA-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 586.64, ALogP 5.65, HBA 8, HBD 3, PSA 118.13, QED 0.23
Compound (SMILES): CCOc1cc(C2Oc3c(OCC)cc(CCCO)cc3C2CO)ccc1OC
InChIKey: NWARZTAQZRDFKR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain (T86 to S413 residues) expressed in Escherichia coli BL21 (DE3) using [3H]-cAMP/cGMP as substrate incubated for 10 mins by MicroBeta scintillation proximity assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 402.49, ALogP 3.63, HBA 6, HBD 2, PSA 77.38, QED 0.63
Compound (SMILES): O=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1ccc(F)cc1
InChIKey: RIVOHTFZSUGMTD-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's method
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.36, ALogP 2.7, HBA 6, HBD 0, PSA 60.67, QED 0.74
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cn1
InChIKey: XWGZXLXHMOZVDZ-XHNVNVPESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 25.18 nM (pChEMBL 7.599999904632568)
Descriptors: MW 566.6, ALogP 5.29, HBA 9, HBD 2, PSA 126.64, QED 0.26
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIKey: UTWDLQNUMKSECR-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 411.49, ALogP 2.61, HBA 7, HBD 1, PSA 93.11, QED 0.56
Compound (SMILES): CSC(C)(C)[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: HULHSTHJYZUSHZ-JLLPCOHGSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 540.69, ALogP 1.47, HBA 6, HBD 4, PSA 141.83, QED 0.36
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCc1ccccc1
InChIKey: SJULYGXYEMITLA-SANMLTNESA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.09, ALogP 5.29, HBA 6, HBD 5, PSA 165.9, QED 0.03
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: ZNTUPWYUEKJXBK-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 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.63, ALogP 7.02, HBA 4, HBD 3, PSA 79.62, QED 0.18
Compound (SMILES): Cc1ccccc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: MRMUTHUMMVEAMF-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.36, ALogP 3.39, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: JNXNUUACWSQSAU-XSDYURQESA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 2602.01
Compound (SMILES): c1ccc(Oc2ccc(-c3ccn[nH]3)cn2)cc1
InChIKey: YAQQYNPNXGMUBH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 237.26, ALogP 3.26, HBA 3, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): NC1(c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)CCNCC1
InChIKey: MRBGZWNLJOZWRI-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 = 9.32 nM (pChEMBL 8.029999732971191)
Descriptors: MW 467.48, ALogP 1.74, HBA 7, HBD 4, PSA 152.67, QED 0.46
Compound (SMILES): CC1(C)CCC(CN2CCCn3nc(-c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)cc32)=C(c2ccc(Cl)cc2)C1
InChIKey: NUTLOBRIOLIRSO-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 905.48, ALogP 9.61, HBA 12, HBD 3, PSA 186.61, QED 0.07
Compound (SMILES): SC[C@H]1SC[C@@H]2SCCN21
InChIKey: IFUBPOZYFYWFTB-RITPCOANSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 193.36, ALogP 1.36, HBA 4, HBD 1, PSA 3.24, QED 0.63
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C(F)(F)F)c1nc(C(F)(F)F)ccc21
InChIKey: BJCFIMLOZAHNGK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 413.28, ALogP 3.71, HBA 6, HBD 0, PSA 65.6, QED 0.45
Compound (SMILES): CC(Cc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)N(C)C
InChIKey: YXDRFQJXJQCAAJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 334.42, ALogP 4.28, HBA 3, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): CC(C)(C)n1nnc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)n1
InChIKey: JJYGTGGTFLOUQT-VSKRKVRLSA-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 519.61, ALogP 0.81, HBA 8, HBD 3, PSA 156.33, QED 0.4
Compound (SMILES): COc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)N(C#N)Cc2ccc(Cl)cc2)cc1
InChIKey: KTHUNEPOBNFVRP-VWLOTQADSA-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 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 506.99, ALogP 3.81, HBA 6, HBD 1, PSA 94.9, QED 0.24
Compound (SMILES): C[C@@H]1COCCN1c1cc(-c2ccccc2C(N)=O)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: XNLORBBAUJOEHT-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.45, ALogP 2.13, HBA 7, HBD 2, PSA 114.95, QED 0.54
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCCC4)n2)cc1-n1cnc(C2CC2)n1
InChIKey: KYRWZZKWIFDRTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full length GST-tagged recombinant human ASK1 using MBP as substrate incubated for 20 mins by cell based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 458.5, ALogP 3.83, HBA 8, HBD 1, PSA 103.41, QED 0.49
Compound (SMILES): CN(C)CCn1cc2cc(Nc3nc(=O)n(Cc4ccc[nH]c4=O)c(=O)n3Cc3cc(F)c(F)c(F)c3)c(Cl)cc2n1
InChIKey: UCKQFPFFZRYKPO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 600.99, ALogP 2.92, HBA 10, HBD 2, PSA 122.84, QED 0.25
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc(C(F)(F)F)cc5)c4c3)cc2)CC1
InChIKey: JYLCJJQWXQRRGL-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 = 822.85 nM (pChEMBL 6.079999923706055)
Descriptors: MW 437.47, ALogP 5.06, HBA 4, HBD 1, PSA 48.05, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C(C)(C)C5)ccc34)n2)cn1
InChIKey: YOQYMHLAOMANPZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 739.81, ALogP 4.98, HBA 11, HBD 1, PSA 144.13, QED 0.22
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCc1cccnc1)OC2
InChIKey: AUDSYCZRXMTFAO-WEURZCKHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 231.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 437.54, ALogP 2.8, HBA 6, HBD 2, PSA 88.88, QED 0.56
Compound (SMILES): Cc1ccc(C2CC(=O)C(=CNCCN3CCCCC3)C(=O)C2)cc1
InChIKey: RFZLIMJOHAXAKZ-CYVLTUHYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.47, ALogP 2.97, HBA 4, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H]4CCCC[C@H]4N)n(C)n3)n2)c1
InChIKey: DEYILQIXALFSOO-MSOLQXFVSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.53, ALogP 3.24, HBA 7, HBD 3, PSA 110.75, QED 0.59
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIKey: OOHDWKKNOOESLB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 253.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 602.52, ALogP 7.94, HBA 7, HBD 1, PSA 88.69, QED 0.23
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(-n3cnc(C4CC4)c3)c2)n1
InChIKey: JFRSLEBBTJAYKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.49, ALogP 4.24, HBA 7, HBD 1, PSA 90.52, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(C(=O)NNCC3CC3)cc2)CC1
InChIKey: UGTDAKPEBJTLJD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 288.4, ALogP 1.08, HBA 4, HBD 2, PSA 47.61, QED 0.8
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(I)cc1)C(N)=O)C(C)(C)C
InChIKey: CGEAGDBGAMYYPK-ZJPYXAASSA-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 558.42, ALogP 0.32, HBA 5, HBD 4, PSA 141.83, QED 0.36
Compound (SMILES): COc1cc(OC)cc(N2Cc3cnc(Nc4c(C)cccc4NC(=O)C(C#N)=C(C)C)nc3N(Cc3ccc(NC(=O)C(C#N)=C(C)C)cc3)C2=O)c1
InChIKey: SQFLVOQRSGZOBF-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 725.81, ALogP 7.29, HBA 10, HBD 3, PSA 185.6, QED 0.1
Compound (SMILES): CC(C)c1cc(O[C@H]2C[C@@H](n3ccc4cncnc43)[C@H](O)[C@@H]2O)c2c(c1F)CCN2
InChIKey: UXJAFTDSDDKBNV-YDPGBSGYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 412.47, ALogP 2.78, HBA 7, HBD 3, PSA 92.43, QED 0.61
Compound (SMILES): COc1cnc(C(F)F)cc1-c1cc(N2CCC(C)CC2=O)ncc1C(=O)Nc1nnc(C#CC2CC2)s1
InChIKey: XEZLJYCDCRDWJI-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) (1 to 899 residues) ATPase activity by NADH oxidation-coupled enzymatic assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 538.58, ALogP 4.72, HBA 8, HBD 1, PSA 110.2, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)CCC(=O)N[C@@H](CCCN1CCC(Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RDJSQYJQRTVEKU-JOVYHXDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1016.3
Compound (SMILES): CNCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: FAKMTOWLWGIHLW-JAKOJGBYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 2574
Compound (SMILES): COC(=O)c1cncc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: XCDZLRNSBSIUJQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 42.97 nM (pChEMBL 7.369999885559082)
Descriptors: MW 393.36, ALogP 1.49, HBA 10, HBD 2, PSA 151.05, QED 0.48
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccc(F)cc1
InChIKey: XJUBLMWJXZMNRF-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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 460.51, ALogP 4.02, HBA 5, HBD 1, PSA 85.67, QED 0.3
Compound (SMILES): C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc([S+]([O-])CC(=O)OC2CCCC2)c(Cl)c1
InChIKey: SJNFOSRBRPUTOW-AOTNDWACSA-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 537.51, ALogP 5.33, HBA 5, HBD 0, PSA 72.91, QED 0.37
Compound (SMILES): CCCCn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: BCAAXVMUMZQPMA-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 = 105.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 526.52, ALogP 4.2, HBA 7, HBD 2, PSA 119.13, QED 0.37
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CCNc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: IQZBNPJRAKKBMR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 351.38, ALogP 2.97, HBA 5, HBD 1, PSA 52.83, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3s2)c(NS(=O)(=O)c2cccnc2)c1
InChIKey: LLXNMESIEUPFSL-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 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 440.51, ALogP 3.75, HBA 7, HBD 2, PSA 110.28, QED 0.47
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: UAHHDFYYRIDZCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 447.46, ALogP 1.78, HBA 9, HBD 2, PSA 141.4, QED 0.47
Compound (SMILES): CN(C[C@@H](N)c1ccccc1)S(=O)(=O)c1cc(F)cc(F)c1
InChIKey: FNCHZOWWNSAAOH-OAHLLOKOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 326.37, ALogP 2.29, HBA 3, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CCCN1CCN(C(=O)C=C)CC1)C(=O)N(c1cc(OC)cc(OC)c1)C2
InChIKey: ROJGUOQTMJJWMJ-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 626.72, ALogP 4.03, HBA 9, HBD 2, PSA 132.47, QED 0.29
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21
InChIKey: YEJGUCLOUQTBBX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 704.1 nM (pChEMBL 6.150000095367432)
Descriptors: MW 609.65, ALogP 7.52, HBA 7, HBD 1, PSA 89.96, QED 0.21
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)COc2ccc(Cl)cc2Cl)CCCOc2ccc(Cl)c(F)c2CN1C#N
InChIKey: COHPZJWIUCBXEW-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 619.91, ALogP 5.74, HBA 6, HBD 0, PSA 86.11, QED 0.34
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(C3CC3)ccc21
InChIKey: MQFAYBQNHUHNEW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 316.36, ALogP 3.15, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(C)CC1
InChIKey: PDAISGIUGURCID-SANMLTNESA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP BD (unknown origin) incubated for 2.5 hrs by Alphascreen assay
Measurement: IC50 = 257.4 nM (pChEMBL 6.590000152587891)
Descriptors: MW 519.6, ALogP 6.11, HBA 6, HBD 0, PSA 67.4, QED 0.33
Compound (SMILES): Cc1cc(-n2ccc(NC(=O)c3cn4cc(C56COC(C)(C5)C6)nc4nc3OC(C)C)n2)ccn1
InChIKey: MYSLGHRYSLXJLW-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 473.54, ALogP 3.48, HBA 9, HBD 1, PSA 108.46, QED 0.46
Compound (SMILES): C#CCCCC(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: VHUPRZAMRYDYKC-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 = 464.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 455.57, ALogP 3.99, HBA 6, HBD 2, PSA 105.72, QED 0.32