lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Cl)o5)CC4)cc3)nc12
InChIKey: JIGGFVDRRQGMOA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1 by ELISA assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 477.91, ALogP 3.17, HBA 5, HBD 2, PSA 125.53, QED 0.47
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)Nc2cccc(C#N)c2)c2ccccc21
InChIKey: UJBJZHMZXGYUPK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 585.5 nM (pChEMBL 6.230000019073486)
Descriptors: MW 361.4, ALogP 3.21, HBA 5, HBD 1, PSA 84.12, QED 0.68
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c1
InChIKey: FZLDWIRZWTYGGV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 356.47, ALogP 5.59, HBA 3, HBD 2, PSA 59.59, QED 0.71
Compound (SMILES): Cc1cccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCc3ccc4c(c3)OCO4)cc2)c1
InChIKey: XXQKGHXWZVWLPV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 484.6, ALogP 5.31, HBA 4, HBD 1, PSA 67.87, QED 0.47
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2ccccc2)CCCCC1
InChIKey: WPRFAKPWWXOVCH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 404.51, ALogP 4.35, HBA 2, HBD 4, PSA 86.02, QED 0.49
Compound (SMILES): Cc1nnc2n1-c1cnc(Nc3ccc4nccnc4c3)nc1N(C1CCOCC1)C2
InChIKey: BWHAWLAVBHXETG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 415.46, ALogP 2.55, HBA 10, HBD 1, PSA 106.77, QED 0.54
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
InChIKey: YZRLWPBYTMKRQR-LJAQVGFWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 545.61, ALogP 4.87, HBA 5, HBD 1, PSA 51.71, QED 0.47
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: VFOKXJOBQKIDOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 689.86, ALogP 4.21, HBA 10, HBD 2, PSA 148.29, QED 0.22
Compound (SMILES): CC(C)n1ncc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21
InChIKey: CBECJHNVUIMVDU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 99.9 nM (pChEMBL 7)
Descriptors: MW 419.49, ALogP 4.86, HBA 7, HBD 0, PSA 73.79, QED 0.41
Compound (SMILES): CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccc2ncc(C#CC(C)(C)O)cc2c1
InChIKey: DTNPSSJGLKNUEA-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.5, ALogP 5.61, HBA 4, HBD 1, PSA 50.94, QED 0.44
Compound (SMILES): Fc1cc(Cl)ccc1COc1cccc(C2CCN(Cc3nc4cc(-c5nnc(SCc6ncc[nH]6)[nH]5)ccc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: OMPPWKONJFONMS-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 700.24, ALogP 6.77, HBA 10, HBD 2, PSA 122.66, QED 0.13
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3cc4ccc(F)cc4[nH]3)C[C@@H]21
InChIKey: MEINJOFNXASMAP-TXDMSJPOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.5, ALogP 1.61, HBA 4, HBD 3, PSA 111.37, QED 0.58
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)c1
InChIKey: ZRXPMJJOFHJYJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 427.38, ALogP 5.12, HBA 5, HBD 1, PSA 77.24, QED 0.49
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cn3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: KMZQOCKVNKMEPN-FIBWVYCGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 657.82, ALogP 3.04, HBA 8, HBD 4, PSA 161.81, QED 0.23
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCS(=O)(=O)CC2)c2nc(C)c(C)nc21
InChIKey: SZKPSPUHBSHOCL-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 713.8 nM (pChEMBL 6.150000095367432)
Descriptors: MW 443.53, ALogP 1.81, HBA 8, HBD 2, PSA 131.41, QED 0.62
Compound (SMILES): COc1ccc(CCCC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(NC(=O)CCC(C)C)cc34)c(F)c2)cc1
InChIKey: JCAYMJTWAGRUIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.65, ALogP 6.91, HBA 7, HBD 2, PSA 111.67, QED 0.18
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(F)n1
InChIKey: MPSDBJVCUOYSKE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 373.43, ALogP 3.7, HBA 4, HBD 2, PSA 80.32, QED 0.73
Compound (SMILES): CCc1oc2cccc(C)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: HFUGXSSKYVYMPF-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR in human plasma assessed as target occupancy incubated for 6 hrs in presence of E)-S-phenyl 3-(4-hydroxy-3,5-dimethyistyryl)benzothioate by fluorescence based competitive binding assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 532.12, ALogP 5.45, HBA 3, HBD 1, PSA 50.44, QED 0.36
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(Cc3cccc(Sc4cc(C(F)(F)F)ccn4)c3)CC2)cc1O)c1ccccc1
InChIKey: XALPREWXCCCYFJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 591.66, ALogP 7.3, HBA 5, HBD 2, PSA 82.53, QED 0.22
Compound (SMILES): C[C@@H]1CC(=O)N[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: FVGNGBFMDMZVAZ-RRKBLQRYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 424.63, ALogP 4.91, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c1C
InChIKey: VHSAWNCZJUAORA-NRSPTQNISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 452.6, ALogP 6.3, HBA 4, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): O=C1NCCc2cccc(c2)Nc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: GPHRKSXWBMZFEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to N-terminal full length human MST1 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 13680 nM (pChEMBL 4.860000133514404)
Descriptors: MW 371.4, ALogP 3.13, HBA 6, HBD 4, PSA 107.62, QED 0.38
Compound (SMILES): CCOc1nc(Cl)cc2c1cnn2CCCC(=O)O
InChIKey: ORJBTOMBSAJTJW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 283.71, ALogP 2.35, HBA 5, HBD 1, PSA 77.24, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@](C)(NC(=O)OCc1ccccc1)C(F)(F)F)C(C)C)[C@@H](O)CC(=O)O
InChIKey: SLBRMBGWQXMIDG-MSDDNRSRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using MCA labeled GKPILFFRLK(DNP)-D-R-NH2 as substrate preincubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 775.86, ALogP 2.53, HBA 9, HBD 8, PSA 232.49, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: INKHOSWPIABCLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay method
Measurement: Ki = 5259 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.98, ALogP 2.9, HBA 6, HBD 2, PSA 115.04, QED 0.5
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1ccc(F)cc1CN3
InChIKey: QBVOJALPYZEHOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 481.62, ALogP 4.37, HBA 8, HBD 2, PSA 79.61, QED 0.58
Compound (SMILES): Fc1ccc(-c2ccncc2-n2cncc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(F)c1
InChIKey: ODWGXVJTYFMOGG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 by TR-FRET analysis
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 469.34, ALogP 6.92, HBA 3, HBD 0, PSA 30.71, QED 0.31
Compound (SMILES): COC[C@@H](NC(=O)C1CCCC(F)(F)C1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1nccs1
InChIKey: IGYBDBUREWZAAX-OMKBGSMGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 536.6, ALogP 2.01, HBA 7, HBD 3, PSA 126.49, QED 0.36
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1cnc(C#N)c(Cl)c1
InChIKey: IRIMFPJZVMPLGD-IRZJEQJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 451.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 436.9, ALogP 2.13, HBA 7, HBD 2, PSA 116.28, QED 0.74
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C
InChIKey: JFXASAFVUQVGEW-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 362.45, ALogP 3.71, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2ccnn2)CC1
InChIKey: YZQNSQGVFBIFHN-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCl
InChIKey: STQLCSNVCWYLPP-IRXDYDNUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.9, ALogP 2.14, HBA 4, HBD 3, PSA 100.29, QED 0.44
Compound (SMILES): NC(=O)Cc1nc2cc(OCc3cccc(F)c3)ccc2[nH]1
InChIKey: XIDGMSOEXFQBJH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated with compound for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 125.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 299.31, ALogP 2.31, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OCC(=O)Nc1ccccc1
InChIKey: GRMXQCUAQIHKDU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3853 nM (pChEMBL 5.409999847412109)
Descriptors: MW 512.61, ALogP 5.71, HBA 6, HBD 2, PSA 89.79, QED 0.32
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CC[C@H](C)C[C@@H]2c2ccccc2)c1
InChIKey: BXDAMBGXEPRHHY-KBXCAEBGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): C[C@@H]1C[C@@H]2[C@@H]3CCc4cc(OCCCN5CCC[C@H]5C)ccc4[C@H]3CC[C@]2(C)N(C)C1=O
InChIKey: KTJSBBYASUXVPB-AUXRXHMPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 438.66, ALogP 5.25, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): O=C(Nc1ccc2cc[nH]c2c1)c1ccc2c(c1)OCCCO2
InChIKey: RWSYCXWTMBXPJL-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 308.34, ALogP 3.58, HBA 3, HBD 2, PSA 63.35, QED 0.76
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CN)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: APLSLWZTDJOTJT-JVDRDFROSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to ACE2 (unknown origin) by MST analysis
Measurement: Kd = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 3718.14
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](C(F)F)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: ZQVWKEMBKZVULK-WBMJQRKESA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.81, ALogP 4.81, HBA 4, HBD 0, PSA 60.23, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1OCc1ccccc1
InChIKey: OAMIWFLGCBPSGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 95861 nM (pChEMBL 4.019999980926514)
Descriptors: MW 577.64, ALogP 3.69, HBA 10, HBD 3, PSA 177.52, QED 0.19
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1nc2c(CC(=O)O)c(OC)ccc2cc1Br
InChIKey: AYUAFZQMPRNAQC-PGGUUEOZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 661.46, ALogP 3.72, HBA 10, HBD 1, PSA 170.87, QED 0.23
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)C(=O)N1
InChIKey: BNPJCLHAQAAOCN-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 416.36, ALogP 3.59, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4cc[nH]c4)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: RPGLEIGNSAZCDC-RLTFZFDCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 537.42, ALogP 3.08, HBA 8, HBD 5, PSA 150.04, QED 0.23
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C(C)=O)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: JUOZKTNLWIJVCP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 668.84, ALogP 4.74, HBA 8, HBD 2, PSA 121.67, QED 0.28
Compound (SMILES): Cc1nn(CC2CCC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: WNBSTXGDDVGLRZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.45, ALogP 4.3, HBA 5, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C#CC)cc1O
InChIKey: CYAIRULEPGJACN-JKSUJKDBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 282.38, ALogP 4.49, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): CC1CCN(c2cc(Cl)nc(OCCC(=O)O)n2)c2ccccc21
InChIKey: BSEWJAUNCMNRKJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 347.8, ALogP 3.63, HBA 5, HBD 1, PSA 75.55, QED 0.83
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(O)cc(=O)[nH]3)cc2)o1
InChIKey: RSQDSPRVQISNDK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 269.26, ALogP 2.11, HBA 5, HBD 2, PSA 92.01, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)ncnc2cc1OC
InChIKey: RHCDLLXHPFKAGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1793 nM (pChEMBL 5.75)
Descriptors: MW 514.56, ALogP 5.96, HBA 6, HBD 2, PSA 102.44, QED 0.25
Compound (SMILES): CSc1nnc(-n2[se]c3ccccc3c2=O)s1
InChIKey: TVPSQLCZYZKPHK-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate incubated for 15 to 60 mins by absorption based analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 328.28
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4ccc(N5CC6CCC(C5)N6)cn4)ncc3F)ccc2nn1C
InChIKey: LINCJGCWHAECAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 472.57, ALogP 4.37, HBA 8, HBD 2, PSA 83.79, QED 0.45
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2ccc(O)c(Sc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: SUCYPPDUDRDSNO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 488.53, ALogP 5.76, HBA 5, HBD 2, PSA 73.66, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B(O)O
InChIKey: XKPGTGFSIKPAND-VMPREFPWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 597.46
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NCc1cccc(OC(F)(F)F)c1
InChIKey: BHLBSFOSQRSXOC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 424.42, ALogP 4.51, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(F)c1)NC2(C)C
InChIKey: MOLNYTDXFMAFGT-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: SDYBIXYMGRIVKU-HWKANZROSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.59, ALogP 6.11, HBA 7, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O
InChIKey: YOXCBSSHQBVZCD-VJJSXZLQSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 transfected in HEK293 cells by IP-one HTRF assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): O=C1S/C(=C\c2ccc(-c3ccccc3)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIKey: KAUAJBNHFHHKBD-STZFKDTASA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 82240 nM (pChEMBL 4.079999923706055)
Descriptors: MW 416.46, ALogP 5.5, HBA 5, HBD 0, PSA 80.52, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(OCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cn1
InChIKey: AXUMWSNMDBTSDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 521.58, ALogP 5.3, HBA 8, HBD 2, PSA 121.48, QED 0.2
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C(F)(F)F)c2ccccc21
InChIKey: LOEILTAMPZKISF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as dissociation constant incubated for 10 mins under dark condition by MST analysis
Measurement: Kd = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 530.58, ALogP 4.47, HBA 8, HBD 2, PSA 92.15, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GWBUXYPJNNHXCN-UVSUKTJQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 3544.97
Compound (SMILES): CC1(C)[C@H]2[C@H]3[C@@H](CC[C@]3(C)[C@@H](c3ccccc3)c3c(O)c(C=O)c(O)c(C=O)c3O)[C@](C)(O)CC[C@H]21
InChIKey: POUWCXHIRSNTHS-RSGMIBILSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.61, ALogP 5.41, HBA 6, HBD 4, PSA 115.06, QED 0.42
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCC)CC2)c(C(N)=O)c1O
InChIKey: LHZJDQKOCOLSNK-DLBZAZTESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 383.53, ALogP 5.43, HBA 3, HBD 3, PSA 83.55, QED 0.55
Compound (SMILES): COC(=O)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c(F)c2)C1
InChIKey: DOJCISQOFNVCQB-OAHLLOKOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 590.55, ALogP 3.45, HBA 7, HBD 3, PSA 143.14, QED 0.3
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCC[C@@H](C)[C@@H]2c2ccccc2)c1
InChIKey: CUDIKPHGNNXSIE-CRAIPNDOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.42, ALogP 3.33, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): Cc1cnc2nc1Nc1cc([nH]n1)C(=O)NCCc1ccc(cc1)N2
InChIKey: PSWCPQJFTNFMCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to N-terminal full length human MST1 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.37, ALogP 2.28, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C(=O)C3CC3)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: ZOIBUWKJSYUCAN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 694.88, ALogP 5.13, HBA 8, HBD 2, PSA 121.67, QED 0.25
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)[C@H]2CCN(C)C[C@@H]2F)cc1
InChIKey: ACGMNHREYQCHCG-ZEQRLZLVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 445.55, ALogP 4.61, HBA 3, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)Nc3ccccc3[C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)ccc2c1
InChIKey: WENODHPYJNLWBH-AKTNVOMRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 684.88, ALogP 7.99, HBA 6, HBD 1, PSA 69.26, QED 0.19
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC12CC(NC(=O)COC3CC3)(C1)C2
InChIKey: QPXJMHGTFFEBTH-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 364.83, ALogP 1.81, HBA 4, HBD 2, PSA 76.66, QED 0.74
Compound (SMILES): Cc1cc2cccnc2cc1Nc1ncc2c(n1)N(C1CCOCC1)Cc1nncn1-2
InChIKey: GCJWSMRXTGSORO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 414.47, ALogP 3.16, HBA 9, HBD 1, PSA 93.88, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FMBIGCDPARYIGY-SMZCPCJNSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 3565.03
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1C3=CCC(=O)N[C@@]3(C)CC[C@H]21
InChIKey: WBQWOIVATJNHEC-DDKMDXNESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 408.59, ALogP 4.58, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cl.O=C1COc2c(C(O)CNC3CCCC3)ccc(O)c2N1
InChIKey: STQGRCCMOQNQMN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 292.33, ALogP 1.29, HBA 5, HBD 4, PSA 90.82, QED 0.63
Compound (SMILES): c1ccc(CCNc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)cc1
InChIKey: QPEOPYVPCVBAKN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 365.44, ALogP 4.83, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(OCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: ZKSDAFLRLHGTNH-DTKLLKMQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 973.13, ALogP 4.57, HBA 13, HBD 5, PSA 253.94, QED 0.06
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)cn1
InChIKey: PNLPHGXRRNXSNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 538.48, ALogP 2.92, HBA 9, HBD 1, PSA 110.83, QED 0.48
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: AVNAPJHBIIKXCD-ZAQUEYBZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1057.11
Compound (SMILES): CNC(=O)c1n[nH]c2c(F)c(-c3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)ccc12
InChIKey: IFAMLHBYZIKXHN-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 460.44, ALogP 3.81, HBA 4, HBD 3, PSA 103.95, QED 0.42
Compound (SMILES): CCc1cccc(Cl)c1C(=O)N(CC)C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
InChIKey: FDYNLPUKTNZKDP-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 555.96, ALogP 3.99, HBA 6, HBD 3, PSA 113.48, QED 0.35
Compound (SMILES): O=C1/C(=C/c2cn(CCN3CCCCC3)c3ccccc23)Oc2cc(OCCN3CCCCC3)ccc21
InChIKey: FDHHCLFSROUNQW-OFWBYEQRSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of recombinant human SHIP2 (418 to 884 residues) using PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by UV/visible microplate spectrophotometric analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 499.66, ALogP 5.61, HBA 6, HBD 0, PSA 46.94, QED 0.38
Compound (SMILES): Cc1cc(OCc2cccc(-c3ccccc3C)c2)ccc1OCC(=O)O
InChIKey: WFISOPURNQYMNZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant FFA1 stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM dye based FLIPR assay
Measurement: EC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 362.43, ALogP 5.01, HBA 3, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)C4CCN(C)CC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: GQZSSHYSGPXJLE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 708.89, ALogP 4.33, HBA 10, HBD 2, PSA 134.46, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1O
InChIKey: SPIUYBKYLDTJCR-SXGWCWSVSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 27960 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.39, ALogP 3.55, HBA 7, HBD 1, PSA 109.98, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)c3c(N)c(C(=O)c4ccc(Br)cc4)sc3n2)cc1OC
InChIKey: AXCKENQONCBLHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using KKRNRTLTK as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 7948 nM (pChEMBL 5.099999904632568)
Descriptors: MW 605.51, ALogP 7.24, HBA 8, HBD 1, PSA 92.9, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: NNSFMYQJXICPJZ-NUUGSWPISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 708.64
Compound (SMILES): c1ccc(Nc2nc(-c3cnc4ccccn34)cs2)cc1
InChIKey: QGDYQVLNNWMNNU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 292.37, ALogP 4.2, HBA 5, HBD 1, PSA 42.22, QED 0.62
Compound (SMILES): Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(N)nc12
InChIKey: PKBYDFCWGJLABS-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.54, ALogP 0.44, HBA 9, HBD 2, PSA 108.05, QED 0.73
Compound (SMILES): Cc1cccc(C)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIKey: ZGSPTRGIBCWWRQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.57, ALogP 6.93, HBA 2, HBD 0, PSA 26.79, QED 0.39
Compound (SMILES): CN(C)CCNc1cncc(-c2cccc(/C=C3\SC(=S)NC3=O)c2)n1
InChIKey: MWIKBSDMSGLIJY-DHDCSXOGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.52, ALogP 2.61, HBA 7, HBD 2, PSA 70.15, QED 0.59
Compound (SMILES): COc1cc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2cnc[nH]2)ccc1C(F)(F)F
InChIKey: HLNLBCBTNOJSSO-UUASQNMZSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 443.39, ALogP 4.57, HBA 4, HBD 4, PSA 108.14, QED 0.44
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cnc(N)nc1)NC(=O)C2=C(C)C
InChIKey: IFBKHXFJOOOZKK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 451.51, ALogP 3.28, HBA 7, HBD 3, PSA 136.3, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2CC2)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: LCKPNNVIZDVCQZ-AKSVVZABSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 1834.1
Compound (SMILES): COc1cc(Br)c(C=O)nc1N(C)C(=O)Nc1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(C#N)cn1
InChIKey: HKWFQDKAAOQIMJ-LLVKDONJSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 139.8 nM (pChEMBL 6.849999904632568)
Descriptors: MW 580.23, ALogP 5.44, HBA 8, HBD 1, PSA 130.33, QED 0.37