lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VEGQLNMUJOVTKQ-AECWIZBESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1247.51
Compound (SMILES): COCCOc1nc2c(c(N(C)C)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: OGEYYZRDECMTSS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.51, ALogP 2.3, HBA 8, HBD 2, PSA 108.25, QED 0.64
Compound (SMILES): C[C@@](O)(CS(C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: VIHNKLOUNODTJW-XWVZOOPGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 677.63, ALogP 4.42, HBA 6, HBD 2, PSA 117.61, QED 0.33
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(=C\c5ccc(F)cc5)/C(=N\NC(N)=S)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: PBFSYDVXSBBIBE-LYGYVDOWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 637.95, ALogP 8.4, HBA 4, HBD 3, PSA 79.87, QED 0.23
Compound (SMILES): Brc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: OGMDVMWMCVEIDI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.25, ALogP 3.22, HBA 6, HBD 0, PSA 58.29, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1
InChIKey: RNOIZUVTSAJGLH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.42, ALogP 4.32, HBA 6, HBD 1, PSA 86.47, QED 0.52
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3cccc(-c4ccccc4)c3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: MKRXYOLOOVOWQH-JYIZQLJCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 897.05, ALogP 8.34, HBA 8, HBD 4, PSA 174.64, QED 0.09
Compound (SMILES): Cc1cccc(-c2noc([C@H](C)NC(=O)c3cc(C4CC4)n(C)n3)n2)c1
InChIKey: FJHGAIINSSNJSF-LBPRGKRZSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.41, ALogP 3.15, HBA 6, HBD 1, PSA 85.84, QED 0.76
Compound (SMILES): CCC(/C=C1\OC(=O)NC1=O)(CC)c1ccc(-c2ccc3cc(F)cc(F)c3c2)[nH]c1=O
InChIKey: WUDKHOVMEVXKGZ-NDENLUEZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.43, ALogP 4.68, HBA 4, HBD 2, PSA 88.26, QED 0.57
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)C(C)C
InChIKey: ZNKAQFFGYOHVEV-GXTUYBNASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1318.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2[nH]c(C)c3c2CCCCC3=O)c1
InChIKey: DLOWILGTRNUHPQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) at 25 degree C by ITC analysis
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.56, ALogP 3.52, HBA 5, HBD 2, PSA 108.57, QED 0.63
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: LLPMPHUIFSJZAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 408.51, ALogP 5.25, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): Cc1cc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)cs1
InChIKey: RCVIBVBUZPQZQQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 632.76, ALogP 5.79, HBA 8, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNc3ccc(Br)cc3)ccc12
InChIKey: RSCGJDZKKJGUOH-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.39, ALogP 5.31, HBA 5, HBD 2, PSA 71.7, QED 0.33
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2cc(F)c(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: OLCNCVPOHSMJCH-XLIONFOSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 (unknown origin) in HEK293 cells assessed as thallium influx incubated for 30 mins by FLIPR based thallium influx assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 399.4, ALogP 2.02, HBA 3, HBD 4, PSA 94.22, QED 0.53
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](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)C(CCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)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](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: GQBILNROHLXYEW-GTPJNBDFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 5186.8
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: AZBAIYKKXWYCEP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.89, ALogP 5.01, HBA 3, HBD 0, PSA 38.13, QED 0.48
Compound (SMILES): O=C(CN1CCC2(CCc3ccccc32)CC1)Nc1ccc(Cl)cc1
InChIKey: GKWPJAYVMXQLCZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 354.88, ALogP 4.26, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1
InChIKey: FUXYTSOUUZCQPA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) by colorimetric assay
Measurement: IC50 = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 479.54, ALogP 5.55, HBA 4, HBD 1, PSA 92.55, QED 0.25
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCN(c4nc5ccccc5o4)CC3)cc2)cnn1-c1ccccc1
InChIKey: QKJPGUOUNQFJTH-XIFFEERXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 688.83, ALogP 5.33, HBA 9, HBD 3, PSA 151.62, QED 0.17
Compound (SMILES): COCCC(=O)Nc1ccccc1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: VOCGFRMTJPASBW-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 509.57, ALogP 3.88, HBA 7, HBD 2, PSA 117.51, QED 0.34
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)c1ccccc1
InChIKey: UZPMXILNYZNSNC-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.46, ALogP 2.89, HBA 5, HBD 2, PSA 108.29, QED 0.33
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccsc2)NC(=O)N1
InChIKey: GNPYYHHPICXKBK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 306.39, ALogP 2.86, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@H](O)[C@H]1NC(=O)CO.[Na+]
InChIKey: BRWKDZYDGXKLQA-ZJKDNQKCSA-M
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to recombinant human CD22d1-3-Fc expressed in 293T cells by surface plasmon resonance assay
Measurement: Kd = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 624.64, ALogP 0.06, HBA 10, HBD 8, PSA 215.11, QED 0.13
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3c(Cl)cc(Cl)cc3c2=O)cc1
InChIKey: QDKXIUDVKUIJBT-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.26, ALogP 3.28, HBA 5, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1C(C)CCC2
InChIKey: FGIMIJPJPWNRJQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 4.49, HBA 5, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(N(C)C)cc2)sc2c1C(C)CCC2
InChIKey: BCOMNVLIXFHAHF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.6, ALogP 5.24, HBA 5, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): Fc1cc(Cl)cc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: PHKCNLPGORPBKO-GQCTYLIASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.84, ALogP 5.53, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): CCCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIKey: LSZMUBQQYVQFCT-MYRKAAMJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 675.96, ALogP 8.64, HBA 4, HBD 4, PSA 120.52, QED 0.16
Compound (SMILES): Cc1cc(Cl)ccc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: WXSLIUUNCKEICO-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 2486 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.71, ALogP 4.1, HBA 3, HBD 1, PSA 71.82, QED 0.57
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nccc(C)n2)c1OC
InChIKey: OMTFNACBHQZNBQ-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 433.47, ALogP 2.7, HBA 8, HBD 3, PSA 131.02, QED 0.52
Compound (SMILES): Cn1c(-c2csc(NN=C3CCCC3)n2)nc2ccccc21
InChIKey: ATFMIAUVGADIRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using ATF-2 as substrate after 1 hr by radiometric based ELISA
Measurement: IC50 = 109.71 nM (pChEMBL 6.960000038146973)
Descriptors: MW 311.41, ALogP 4.04, HBA 6, HBD 1, PSA 55.1, QED 0.74
Compound (SMILES): Cc1c(C(F)F)nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12
InChIKey: OQFALJQDLWAUAZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.4, ALogP 2.95, HBA 8, HBD 2, PSA 109.92, QED 0.58
Compound (SMILES): Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F
InChIKey: LERFSNRPSMKJCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki < 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 443.5, ALogP 4.82, HBA 5, HBD 3, PSA 88.05, QED 0.53
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN(CCN(C)C)C(C)=O)c(C=O)nc32)ncc1C#N
InChIKey: IAEBQFAVUQNUCZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 523.59, ALogP 2.08, HBA 9, HBD 1, PSA 140.99, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2CCOC2)CC1
InChIKey: MZXUPAAYJURXJP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 385.39, ALogP 2.85, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: QNXMSCHTUMGVPZ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-poly GAT as substrate measured after 1 hr by LANCE ULTRA kinase assay
Measurement: IC50 = 2694 nM (pChEMBL 5.570000171661377)
Descriptors: MW 548.65, ALogP 4.7, HBA 8, HBD 3, PSA 125.29, QED 0.27
Compound (SMILES): COC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)ncc1[N+](=O)[O-]
InChIKey: HJDOOOSZJBAULE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 < 0.508 nM (pChEMBL 9.293999671936035)
Descriptors: MW 521.53, ALogP 3.12, HBA 11, HBD 2, PSA 152.06, QED 0.24
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cncc2scnc12
InChIKey: MURNDAWLFYCTAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Enzyme Assay: The activity of the isolated recombinant JAK1 and JAK2 kinase domain was measured by monitoring phosphorylation of a peptide derived from JAK3 (Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr, fluorescently labeled on the N-terminus with 5-carboxyfluorescein) using the Caliper LabChip® technology (Caliper Life Sciences, Hopkinton, Mass.). To determine inhibition constants (Ki), compounds were diluted serially in DMSO and added to 50 μL kinase reactions containing purified enzyme (1.5 nM JAK1, or 0.2 nM JAK2), 100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 1.5 μM peptide substrate, ATP (25 μM), 10 mM MgCl2, 4 mM DTT at a final DMSO concentration of 2%. Reactions were incubated at 22° C. in 384-well polypropylene microtiter plates for 30 minutes and then stopped by addition of 25 μL of an EDTA containing solution (100 mM HEPES buffer (pH 7.2), 0.015% Brij-35, 150 mM EDTA), resulting in a final EDTA concentration of 50 mM. After termination of the kinase reaction, the proportion of phosphorylated product was determined as a fraction of total peptide substrate using the Caliper LabChip® 3000 according to the manufacturer's specifications. Ki values were then determined using the Morrison tight binding model.
Measurement: Ki = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 421.82, ALogP 4.59, HBA 6, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)N1CC[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21
InChIKey: ARUQCKNGVHYZSN-NLFFAJNJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.99, ALogP 5.75, HBA 4, HBD 2, PSA 73.49, QED 0.38
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1C(C)(O)CC2c1ccc(F)cc1
InChIKey: VZFDGCDPRGKJRJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 475.53, ALogP 4.04, HBA 9, HBD 3, PSA 110.01, QED 0.38
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1
InChIKey: JDPNBJFFJBHJHE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.53, ALogP 5.29, HBA 5, HBD 2, PSA 86.38, QED 0.38
Compound (SMILES): Cc1nc(-c2ncc(C(=O)NC(C)(C)c3ccccc3)c(O)n2)cs1
InChIKey: BVHWDLXVLNUEAG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.44, ALogP 3.28, HBA 6, HBD 2, PSA 88, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: NAFLRMDCYGXPTH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.43, ALogP 3.13, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCS/C3=N/C#N)co2)cc1
InChIKey: IEXCDCSLCBYNRS-BMRADRMJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 312.35, ALogP 2.68, HBA 6, HBD 0, PSA 82.49, QED 0.8
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ZCLIVHPBMJKNJA-LSCFUAHRSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 485.82, ALogP 0.86, HBA 10, HBD 5, PSA 172.08, QED 0.23
Compound (SMILES): [N-]=[N+]=NCc1cc(=O)oc2cc(O)c(O)cc12
InChIKey: YHVQNHXICBDLOZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 233.18, ALogP 2.01, HBA 5, HBD 2, PSA 119.43, QED 0.27
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(N4CCNCC4)nc4ccccc34)CC1)O2
InChIKey: RXBBKCPPJFHIBS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 502.62, ALogP 3.24, HBA 8, HBD 1, PSA 92.59, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(/C=C3\SC(=O)N(c4ccc(OCCCCCN5CCN(C)CC5)cc4)C3=O)cc2)cc1
InChIKey: PHZUNMWBFGOSIE-TZHWMEPESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate pretreated for 10 mins followed measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 614.77, ALogP 6.47, HBA 8, HBD 1, PSA 91.42, QED 0.18
Compound (SMILES): N#Cc1cn(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIKey: BSOWCBLZANLKRO-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 452.44, ALogP 3.86, HBA 7, HBD 3, PSA 107.24, QED 0.43
Compound (SMILES): Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(C(F)(F)F)c5)c4)ncnc3c2)cn1
InChIKey: GOKMLSFBKQCUBX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 29.89 nM (pChEMBL 7.519999980926514)
Descriptors: MW 503.49, ALogP 6.44, HBA 6, HBD 3, PSA 96.76, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: UAGASAJLEJWQIF-GARFIVTISA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Displacement of Eu3+-labelled H2 relaxin from human RXFP1 expressed in human HEK-293T cells in presence of 10 % FCS by competition binding assay
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 2986.59
Compound (SMILES): C[C@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-DYLGSBMWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN2CCC(N)CC2)cc1
InChIKey: UDVJZPUBHQRYSO-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 591.76, ALogP 4.42, HBA 7, HBD 3, PSA 114.09, QED 0.2
Compound (SMILES): Nc1ccccc1C(=O)/C=C1\Nc2ccccc2NC1=O
InChIKey: WARPLCQHAJUBCN-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 279.3, ALogP 2.4, HBA 4, HBD 3, PSA 84.22, QED 0.45
Compound (SMILES): O=C(NC1CCN(c2ncnc3[nH]ncc23)CC1)c1cccc(Cl)c1Cl
InChIKey: HIBFTJRDRNGBEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 391.26, ALogP 3.06, HBA 5, HBD 2, PSA 86.8, QED 0.72
Compound (SMILES): COc1cc(C(=O)N2CCC(C)(C)C2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: GERBZUJMPQCTOX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.91, ALogP 4.97, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): Fc1cncc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIKey: PDCIXCSHUGGJPD-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.45, ALogP 5.01, HBA 5, HBD 3, PSA 78.52, QED 0.38
Compound (SMILES): COc1cccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)[nH]c3ccccc23)c1
InChIKey: QWCAFAXUXGFUMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.42, ALogP 5.25, HBA 3, HBD 1, PSA 68.16, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)CC
InChIKey: CURJMMDVBCSAEU-AFUKFTIKSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of recombinant human 10His-tagged eIF4E expressed in Escherichia coli BL21 (DE3) cells by catalytic enzyme-linked click chemistry assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1766.18
Compound (SMILES): C[C@H](CCC(=O)OCCOCCOCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FOFWEYIPXRVWQC-XTRZVKHSSA-N
Target: CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02734
Assay: Inhibition of rat alpha-2,3-N-ST3GALIII assessed as reduction in sialylated-product formation using Gal-beta1-4Glc and CMP-NeuSAc incubated for 1.5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 811.93, ALogP 7.26, HBA 14, HBD 2, PSA 251.21, QED 0.03
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccc(F)cc2c1=O)c1ccc(OC(F)(F)F)cc1F
InChIKey: RXHUKMCACHRXDL-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 428.32, ALogP 2.85, HBA 6, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2nc(C(F)(F)F)nc2n1
InChIKey: AKRUQABJYHDWTQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 2951 nM (pChEMBL 5.53000020980835)
Descriptors: MW 449.5, ALogP 4.41, HBA 6, HBD 0, PSA 63.39, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCCCC1C(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIKey: XLSQVBRMGFLMGL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Allosteric antagonist activity at eFYP-tagged human NPY4R expressed in COS7 cells co-expressing Gqi5-alpha assessed as inhibition of PP-induced Ca2+ flux by Fluo-2 AM dye based fluorescent assay relative to control
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.48, ALogP 1.82, HBA 7, HBD 1, PSA 97.83, QED 0.85
Compound (SMILES): CCCCCn1cc(-c2ccccc2C)nc1N.Cl
InChIKey: WOXCFLMOVHYJOF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.35, ALogP 3.63, HBA 3, HBD 1, PSA 43.84, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cc2cc3ccc(N)cc3oc2=O)cc1
InChIKey: JHBSOVFBPGPBMP-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 222.3 nM (pChEMBL 6.650000095367432)
Descriptors: MW 607.73, ALogP 3.36, HBA 8, HBD 3, PSA 152.17, QED 0.15
Compound (SMILES): CC(=O)n1nc(C(=O)Nc2cccc(C)c2)c2cccnc21
InChIKey: URELSRURYVVRJY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 2.65, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1C(C)CCC2
InChIKey: MSJYDQRTTDXYBM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 388.56, ALogP 4.85, HBA 4, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(F)cc3)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: JSICPTDRMBTMON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 398.45, ALogP 5.07, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccc(C(C)C)cc1
InChIKey: HSCXJCHPPHTOQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.49, ALogP 3.43, HBA 4, HBD 3, PSA 93.45, QED 0.58
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: CJZXDEROPUOKCL-QPJJXVBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.36, ALogP 4.05, HBA 4, HBD 1, PSA 72.47, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1ccc(N3CCCCC3)c(O)c1)OC2=O
InChIKey: VKLXUQJNJIZNLT-ODLFYWEKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 381.43, ALogP 4.07, HBA 6, HBD 1, PSA 68.23, QED 0.81
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2nc(C#N)ccc12
InChIKey: RNEYCMVMZFAUCY-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 348.41, ALogP 2.01, HBA 7, HBD 3, PSA 115.2, QED 0.66
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)n[nH]1)Oc1ccccc1
InChIKey: BZBCWWCAZDQFSC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 281.28, ALogP 2.48, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): COc1ccccc1-n1cc(-c2ccnc(NCc3cnc(C)cn3)n2)cn1
InChIKey: IFWBGCBBEVEWOB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-tagged DYRK1B (unknown origin) incubated for 30 mins using DYRKtide by ADP-Glo assay
Measurement: IC50 = 10325 nM (pChEMBL 4.989999771118164)
Descriptors: MW 373.42, ALogP 3.05, HBA 8, HBD 1, PSA 90.64, QED 0.56
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1Br
InChIKey: YOJZLNXKODSVJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 561.51, ALogP 5.11, HBA 10, HBD 2, PSA 91.85, QED 0.36
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1cccc(C)c1
InChIKey: LRISQOXBBKYGDA-CFQVQCHBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 407.51, ALogP 6.94, HBA 1, HBD 2, PSA 53.09, QED 0.27
Compound (SMILES): O=S(=O)(c1cc(F)cc(F)c1)N1CCN(Cc2csc(-c3ccco3)n2)CC1
InChIKey: KJYRKMRVZDAALT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.48, ALogP 3.19, HBA 6, HBD 0, PSA 66.65, QED 0.63
Compound (SMILES): CN1C[C@@H](c2ccc(Cl)cc2Cl)[C@@]2(CSc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIKey: VBCQDUXVPBWZFJ-RXFWQSSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 24120 nM (pChEMBL 4.619999885559082)
Descriptors: MW 508.43, ALogP 5.82, HBA 5, HBD 0, PSA 54.45, QED 0.39
Compound (SMILES): CC1(C)OCC(COc2cnn3ncc(-c4ccnc5[nH]ccc45)c3c2)O1
InChIKey: UHNVQQQSPQBPSF-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.39, ALogP 2.8, HBA 7, HBD 1, PSA 86.56, QED 0.6
Compound (SMILES): CCC(=O)c1cc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)n1C
InChIKey: XDUQYQNMFPAOBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 386.45, ALogP 3.74, HBA 4, HBD 1, PSA 82.16, QED 0.68
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3cccc(S(C)(=O)=O)c3)cnc2N)ccc1OC
InChIKey: KAEJEDBJAIIDDU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 475.59, ALogP 3.56, HBA 7, HBD 2, PSA 128.45, QED 0.51
Compound (SMILES): O=C(c1ccccc1)N1C[C@@H](F)[C@@H](OCc2nc3cc(C(F)(F)F)ccc3[nH]2)C1
InChIKey: KRGCAWPMLYLGIH-PBHICJAKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.37, ALogP 3.96, HBA 3, HBD 1, PSA 58.22, QED 0.67
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1
InChIKey: BTXDLGLSARJOLV-OPXMRZJTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 1753 nM (pChEMBL 5.760000228881836)
Descriptors: MW 582.7, ALogP 3.37, HBA 7, HBD 4, PSA 151.93, QED 0.26
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)n2nc(N)c3c(-c4cccc(NC(=O)Nc5cccc(C(C)C)c5)c4)cccc32)C(C)(C)C)cc1
InChIKey: VTPFXZHLKQSXQP-FEDPBZRBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo luminescent assay
Measurement: IC50 = 208.15 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1010.32
Compound (SMILES): CC(=O)N[C@H]1C[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@@H]1O
InChIKey: QOGRCYLUNKUCSL-NNQKRKOOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 482.54, ALogP 3.85, HBA 5, HBD 4, PSA 108.38, QED 0.31
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: RIBZNXQQIWKPEG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 583.55, ALogP 5.73, HBA 9, HBD 3, PSA 131.48, QED 0.2
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(N(CCCCCCCCCCCCO)CCCCCCCCCCCCO)cc3C2=O)ccc1O
InChIKey: DIGIEFACTZTCSS-FMIFUCRQSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 649.96, ALogP 9.82, HBA 6, HBD 3, PSA 90.23, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)NCCOC(=O)SCc1ccc(Cl)cc1Cl
InChIKey: CIIOKAZKMVEDGD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.29, ALogP 4.89, HBA 5, HBD 1, PSA 64.63, QED 0.58