lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ncc(F)cc2F)C2CCN(C)CC2)cc1
InChIKey: CXDAWYJEMGTVJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.54, ALogP 4.2, HBA 4, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): Nc1c(F)c(NCc2ncc(C(F)(F)F)cc2F)c(F)c(F)c1NC(=O)OC1CC1
InChIKey: WTJDJRDSKNQFBM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at Kv7.2 (unknown origin) assessed as shifting of voltage dependent activation to more negative potentials by SyncroPatch assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 438.3, ALogP 4.56, HBA 5, HBD 3, PSA 89.27, QED 0.36
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4c(c3)CCN(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4=O)cc2)CC1
InChIKey: CORMQZLGUBHAQE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 554.69, ALogP 6.14, HBA 5, HBD 1, PSA 65.54, QED 0.31
Compound (SMILES): O=c1[nH]c(=S)n(Cc2ccc(F)cc2)c2nc[nH]c12
InChIKey: GMNQNGTVFNOHLD-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 276.3, ALogP 1.97, HBA 4, HBD 2, PSA 66.47, QED 0.7
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: ZZWQREKFRLSPQU-KRWDZBQOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 418.46, ALogP 2.32, HBA 8, HBD 1, PSA 95.57, QED 0.53
Compound (SMILES): O=C(Nc1n[nH]c2cc(Br)ccc12)C(F)(F)Cl
InChIKey: ZIWSPOGFRQSUCA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.51, ALogP 3.1, HBA 2, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): CCCC1=C(CCC(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: AFPIKPIXJYHWHZ-JALBNXGMSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD (T225 to T462 residues) by fluorescence quenching assay
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 356.55, ALogP 7.16, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4ccc(F)c(C#N)c4)cc3F)c2=O)n[nH]c1=O
InChIKey: JLDHDUZFCGBITR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 503.39, ALogP 3.95, HBA 7, HBD 1, PSA 105.7, QED 0.42
Compound (SMILES): N#Cc1cccc(F)c1-c1cc(Nc2ccc(N3CCOCC3)cn2)c2c(n1)CNC2=O
InChIKey: FGHSNGORAXNFMW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 430.44, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.66
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](OS(C)(=O)=O)C2(C)C
InChIKey: LVABPCJUJBYVID-AWEZNQCLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 388.44, ALogP 3.2, HBA 6, HBD 0, PSA 90.65, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4cnn(CCOC)c4)nc32)c1
InChIKey: NCJJDVHINLNCBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 445.48, ALogP 2.55, HBA 9, HBD 2, PSA 115.96, QED 0.38
Compound (SMILES): NC(=O)[C@H](CNC(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1)NC(=O)COc1ccc2ccc(=O)oc2c1
InChIKey: NWZSBFOFRLRTTM-INIZCTEOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of biotinylated recombinant human PARP15 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 493.43, ALogP -0.9, HBA 8, HBD 5, PSA 206.45, QED 0.19
Compound (SMILES): CN1C(=O)C(CCNc2cccc(Cc3ccccc3)c2)COC12C=CC(=O)C=C2
InChIKey: PCIKUPOMTXHTDO-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 402.49, ALogP 3.58, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)c3c(O)c4c(c(O)c3C(=O)CC2C1(C)C)C[C@H](C)O4
InChIKey: SKJAQYCPIRRSEA-VFNLIZJFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant human GST-tagged SHP2 expressed in Escherichia coli BL21 incubated for 30 mins by DiFMUP fluorescence assay
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 388.46, ALogP 3.63, HBA 6, HBD 2, PSA 93.06, QED 0.56
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(/C=C/c4cnc5ccccc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: KWJVOGHZNRHTLN-MDZDMXLPSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 530.59, ALogP 6.42, HBA 4, HBD 1, PSA 48.47, QED 0.31
Compound (SMILES): CNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DOWFKLSBHHHHTF-YWEYNIOJSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 245.24, ALogP 0.46, HBA 5, HBD 2, PSA 71.95, QED 0.71
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OC(=O)C(C)(C)C)ccn12
InChIKey: YNAJEZGNJGDKTA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 41.95 nM (pChEMBL 7.380000114440918)
Descriptors: MW 506.53, ALogP 4.38, HBA 8, HBD 2, PSA 114.93, QED 0.3
Compound (SMILES): COC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C(C)C)cc1
InChIKey: CZWYKUJDHGUYSL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 476.62, ALogP 4.42, HBA 8, HBD 1, PSA 103.18, QED 0.52
Compound (SMILES): CCCCc1ccc(S(=O)(=O)N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: WSNBDRIOXKWWCY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) by fluorescence based method
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 447.51, ALogP 3.44, HBA 6, HBD 0, PSA 110.06, QED 0.47
Compound (SMILES): CCCCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RTGAFPCFDZVZGB-LUIGENPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP in human SH-SY5Y cells incubated fro 60 mins by scintillation counting analysis
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 779.98, ALogP 3.91, HBA 7, HBD 7, PSA 212.74, QED 0.06
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2cc(Br)cc3[nH]ncc23)c1
InChIKey: QHZMXHGDYWKVFD-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.17, ALogP 3.85, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: NAGUEUKJCZDABQ-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 559.68, ALogP 5.72, HBA 5, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1cn(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6ccnnc6)CC[C@]5(C)[C@H]4CC[C@]23C)cn1
InChIKey: AGGLDJAEDVCHGN-YPZLOKHQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human recombinant CYP17A1 incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 457.62, ALogP 5.19, HBA 5, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(CCCCn3ccc4cccnc43)CC2)cc1
InChIKey: RCNJABDVXVKITQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.59, ALogP 5.22, HBA 4, HBD 0, PSA 24.3, QED 0.36
Compound (SMILES): FC1(F)CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)CC1
InChIKey: PKKVQHSSLZVNAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 3827 nM (pChEMBL 5.420000076293945)
Descriptors: MW 411.88, ALogP 6.13, HBA 3, HBD 0, PSA 21.06, QED 0.4
Compound (SMILES): Cc1ccc(O)cc1CN(C)[C@H](C)c1cccc2ccccc12
InChIKey: LHRVFZVHTPPDPA-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 strain (1564 to 1876 residues) expressed in Escherichia coli BL21(DE3) using FRET substrate measured after 3 hrs by enzymatic assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 305.42, ALogP 5.05, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): Oc1c(C(Nc2ccccc2)c2ccccn2)ccc2cccnc12
InChIKey: ZFGVIHXNMJUQJB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 327.39, ALogP 4.54, HBA 4, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): CC(=O)NC(CCCCNC(=O)c1cccc([127I])c1)C(=O)NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
InChIKey: WHYOETRHRJHBTG-XQWKJPDZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human MDM2 by using 5-FAM-PMDM6 by fluorescence polarization based assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 2324.49
Compound (SMILES): COc1ccc(-c2noc(-c3cc(Cl)ccc3-n3cncn3)n2)c(F)c1OC
InChIKey: XRSYJGAHTJBKIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.79, ALogP 3.79, HBA 8, HBD 0, PSA 88.09, QED 0.5
Compound (SMILES): Fc1cccc(F)c1CC1(Cn2cncn2)COC(c2ccc(-c3ccsc3)cc2)=N1
InChIKey: PGLGNKLQRKIVSS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using as phenacetin substrate incubated for 10 min followed by NADPH addition for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 436.49, ALogP 4.74, HBA 6, HBD 0, PSA 52.3, QED 0.44
Compound (SMILES): CCCCN(CCC1CCCCCC1)Cc1c[nH]c2ncccc12
InChIKey: JEMGSQSXLSAENK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 327.52, ALogP 5.53, HBA 2, HBD 1, PSA 31.92, QED 0.65
Compound (SMILES): COc1cccc(C2(C(=O)Nc3ccn(-c4cncc(F)c4)n3)CC2)c1
InChIKey: ONUIADLQEUOOQW-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.37, ALogP 3.09, HBA 5, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(/N=N\c4cnc5ccccc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: YNMSIILTLJXZKS-KXYMVQBMSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 532.57, ALogP 6.67, HBA 6, HBD 1, PSA 73.19, QED 0.28
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)cc4)CC3)cc2[nH]c1=O
InChIKey: XUKIDVZIRKKXTQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.51, ALogP 2.77, HBA 4, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O
InChIKey: BNWNTHFIJFLRTN-NVXZHWOTSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1406.65
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(O)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: MIQPMWFBOGXIFA-RBUKOAKNSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): CCNC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: BVFHXQWPLYDZTA-HLSTZTJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOP expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1373.58
Compound (SMILES): CC1(C)COc2ccc(F)cc2C1O
InChIKey: VLGGCSRMMDVMPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.22, ALogP 2.28, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C3CCC3)nc3ccccc32)cc1
InChIKey: IHMYBFUXOZYGAN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 559.73, ALogP 7.19, HBA 6, HBD 1, PSA 90.29, QED 0.2
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccc(F)cc3F)cc2)S1
InChIKey: MKNSRMBCTPCUPP-WYMPLXKRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 519.53, ALogP 5.05, HBA 6, HBD 1, PSA 88.07, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)Nc1ccc(C(=O)O)cc1
InChIKey: NRMMDSLKGWOLPQ-FRMLODSESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 582.68, ALogP 5.28, HBA 5, HBD 3, PSA 129.64, QED 0.21
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3F)n2)c1
InChIKey: UXXUTKIEEMAKQM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.93, ALogP 4.25, HBA 6, HBD 4, PSA 90.97, QED 0.41
Compound (SMILES): C[C@@H](C=O)C1=C(O)C(=O)c2c(ccc3c2CCCC3(C)C)C1=O
InChIKey: FLGGWSDXSNZCTM-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.33, HBA 4, HBD 1, PSA 71.44, QED 0.85
Compound (SMILES): c1ccc(Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)cc1
InChIKey: AWNXRLBCUOZCBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.47, ALogP 5.09, HBA 4, HBD 2, PSA 56.84, QED 0.53
Compound (SMILES): Cn1ncc(N2CCN(Cc3ccccc3C(F)(F)F)C(=O)C2)c(Cl)c1=O
InChIKey: DYNYSAUUBPQCEE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.79, ALogP 2.3, HBA 5, HBD 0, PSA 58.44, QED 0.79
Compound (SMILES): CN1CC(O)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIKey: UXDYXXOEZGNVOX-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.83, ALogP 1.71, HBA 5, HBD 2, PSA 90.7, QED 0.75
Compound (SMILES): COc1ccc2oc(C3CCCN3C)cc2c1
InChIKey: TYDMDORPTPOLLG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 231.29, ALogP 3.21, HBA 3, HBD 0, PSA 25.61, QED 0.79
Compound (SMILES): C=C1[C@@H](OC(C)=O)CC[C@]23C=C(C=O)[C@@H](OC(C)=O)C[C@@]2(C)[C@H](C)CC[C@@]13C
InChIKey: MTEZNZYVGRHERZ-HAZSLVOZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated mouse J774A.1 cells assessed as decrease in LDH release pretreated for 0.5 hrs followed by stimulation with nigericin for 1 hr by LDH release assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.5, ALogP 4.16, HBA 5, HBD 0, PSA 69.67, QED 0.41
Compound (SMILES): CC(C)CN1CCN(Cc2ccc(-c3ccnc(Nc4cnn(CCO)c4)n3)cc2C(F)(F)F)C(=O)C1
InChIKey: JQKSZVSTSRQELU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517.56, ALogP 3.4, HBA 8, HBD 2, PSA 99.41, QED 0.45
Compound (SMILES): CCc1c(-c2csc(N3CCNCC3C(=O)NCC(C)(C)CC)n2)[nH]c(C)c1C(C)=O
InChIKey: BLGWGNNAEUPERK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 445.63, ALogP 3.54, HBA 6, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): O=C(O)c1nc(Cc2ccc(Cl)cc2Cl)[nH]c(=O)c1O
InChIKey: PIKCZKCLRSOWSD-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 315.11, ALogP 2.07, HBA 4, HBD 3, PSA 103.28, QED 0.8
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)CCS(C)(=O)=O)C2
InChIKey: DVVPHPORYSWGRG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.53, ALogP 3.08, HBA 7, HBD 0, PSA 102.6, QED 0.52
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2-c1cc(CC)no1.Cl
InChIKey: UZBNIWXLJAMCNX-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 312.37, ALogP 2.45, HBA 5, HBD 2, PSA 94.71, QED 0.9
Compound (SMILES): CCCn1ccc2cc(Nc3ncnc4ccc(N)cc34)ccc21
InChIKey: ITWUQOWYXVPAMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 358.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 317.4, ALogP 4.32, HBA 5, HBD 2, PSA 68.76, QED 0.55
Compound (SMILES): COc1cccc2c1C(=O)NC(c1ccccc1C)N2
InChIKey: YHCIOAQQYLFMFI-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 268.32, ALogP 2.86, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)C[C@@H]2CCCC[C@@H]21
InChIKey: OTYUVWMDABGNEH-WVFSVQOHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human PI3Kdelta expressed in baculovirus infected Sf21 insect cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 531, ALogP 4.51, HBA 9, HBD 2, PSA 139.74, QED 0.39
Compound (SMILES): CC(C)n1ncc2ccc(Nc3nc(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c4c(ccn4C)n3)cc21
InChIKey: BIQHJJFTLQLBFU-UGCQDJOBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 456.55, ALogP 3.73, HBA 8, HBD 3, PSA 115.68, QED 0.38
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(C[C@H](O)c4ccc(Br)cc4)nn3)c3c(N)ncnc32)C1
InChIKey: GHLSPLYLMPFPER-AEFFLSMTSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) in human U2OS assessed as reduction in c-Jun phosphorylation level incubated for 80 mins by Western blot analysis
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 538.41, ALogP 2.51, HBA 10, HBD 2, PSA 140.87, QED 0.36
Compound (SMILES): Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3ccc(Cl)cc3n2)c(F)c1
InChIKey: HDFPIUULZGWTPY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 426.86, ALogP 5.52, HBA 5, HBD 3, PSA 78.52, QED 0.38
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XATIGWXDOZQAKL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.46, ALogP 1.25, HBA 5, HBD 4, PSA 131.31, QED 0.31
Compound (SMILES): N[C@@H]1C[C@@H]1c1c(F)cc(Br)cc1OCc1ccccc1
InChIKey: IRCWZYUCTJPWDL-GXTWGEPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 336.2, ALogP 3.98, HBA 2, HBD 1, PSA 35.25, QED 0.92
Compound (SMILES): OCC(O)c1ccc(-c2noc(-c3ccc(OCC[18F])c(C(F)(F)F)c3)n2)cc1
InChIKey: YDIJXZRZPRIWQQ-LRFGSCOBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of S1PR1 (unknown origin)
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 412.34, ALogP 3.8, HBA 6, HBD 2, PSA 88.61, QED 0.57
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(F)F)CC4)cc23)ccc1=O
InChIKey: ROGIRJZRHAGBLY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.47, ALogP 4.42, HBA 4, HBD 1, PSA 53.92, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2cc(-c3cnc4[nH]ccc4c3)ccc2Cl)cc1C(F)(F)F
InChIKey: GDKLZUGIVHDSBA-QPJJXVBHSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 185.4 nM (pChEMBL 6.730000019073486)
Descriptors: MW 455.87, ALogP 6.86, HBA 2, HBD 2, PSA 57.78, QED 0.33
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncc(C#N)c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1
InChIKey: WJQWKJBNZMOEBF-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1833.8 nM (pChEMBL 5.739999771118164)
Descriptors: MW 520.55, ALogP 4.16, HBA 10, HBD 2, PSA 139.35, QED 0.29
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(I)cc2)c1
InChIKey: WVCVMKBNQDIONB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 541.43, ALogP 5.32, HBA 3, HBD 2, PSA 61.44, QED 0.36
Compound (SMILES): FC(F)(F)c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: DEDOGMWTTGSNIB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.52, ALogP 5.51, HBA 4, HBD 2, PSA 75.18, QED 0.29
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)c(Br)c2)CC1
InChIKey: METOVENWIXBOJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 533.36, ALogP 4.73, HBA 4, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: ARRVODGSUAKAMF-LLVKDONJSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 298.27, ALogP 1.94, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): Cc1cc(N2CCN(C)CC2)cnc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: WTDHONKZUZNMOZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 477.42, ALogP 4.46, HBA 8, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3cccc4c3OCCO4)c3nsnc23)cc1
InChIKey: CDPVMRJDRNRNKU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 504.57, ALogP 3.14, HBA 10, HBD 0, PSA 121.75, QED 0.4
Compound (SMILES): Cn1cc(-c2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
InChIKey: HKTXOTNIEKLWFM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 99.75 nM (pChEMBL 7)
Descriptors: MW 727.78, ALogP 3.49, HBA 9, HBD 5, PSA 191.57, QED 0.1
Compound (SMILES): Cn1ccc2c(CCCO)cc(O)c(C(=O)OCC(F)(F)F)c21
InChIKey: FFJLOGWFCHNICP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of full-length ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetry
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.29, ALogP 2.53, HBA 5, HBD 2, PSA 71.69, QED 0.83
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)c(O)c(O)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AGVUPKAJANWBHS-WIOPSUGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 573.62, ALogP 2.76, HBA 9, HBD 5, PSA 190.54, QED 0.12
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CNCCO)cc1
InChIKey: MAEGWEJGOPMFAP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 603.12, ALogP 3.82, HBA 10, HBD 3, PSA 121.58, QED 0.21
Compound (SMILES): Cc1cnc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCOCC2)s1
InChIKey: QNXGZWQGLLPXFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.51, ALogP 4.58, HBA 9, HBD 2, PSA 89.78, QED 0.44
Compound (SMILES): Cl.O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/Nc2ccccc2/C1=N\OCC(=O)N1CCNCC1
InChIKey: ORCTZCRRKNIFON-YEUVAOSHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 487.44, ALogP 2.53, HBA 7, HBD 3, PSA 104.29, QED 0.45
Compound (SMILES): CNC(=O)[C@H](CNC(=O)CCn1cc[nH]c(=O)c1=O)NC(=O)c1ccc2c(c1)CCCC2=O
InChIKey: YSKKQSYDDVIHKE-INIZCTEOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP10 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.47, ALogP -0.89, HBA 7, HBD 4, PSA 159.23, QED 0.38
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: OJNUHGQZODESIZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 337.49, ALogP 4.05, HBA 4, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): CN1CCN(c2cnc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIKey: KOOCFNGOLFXEKM-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.51, ALogP 5.08, HBA 8, HBD 1, PSA 94.92, QED 0.4
Compound (SMILES): O=S(=O)(N[C@@H](CO)Cc1ccc(O)cc1)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: WLAVVBNYUOQVLD-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.49, ALogP 2.82, HBA 5, HBD 4, PSA 115.31, QED 0.36
Compound (SMILES): N#Cc1c(F)cccc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: SPWRKJFGPBEJKX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): Cl.N#Cc1cc(C(CO)NC2CCCC2)cc(Br)c1N
InChIKey: MPSSCERDLZFLJO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 142.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.22, ALogP 2.47, HBA 4, HBD 3, PSA 82.07, QED 0.74
Compound (SMILES): CN1CC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIKey: HMQZBRIXVQIBLQ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.86, ALogP 1.96, HBA 5, HBD 2, PSA 90.7, QED 0.78
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccncc3)ccc21
InChIKey: CWSHQUMWYZRXAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.4, ALogP 1.96, HBA 5, HBD 2, PSA 107.08, QED 0.75
Compound (SMILES): O=C(O)c1cc(O)n(-c2cc(F)ccc2Cl)n1
InChIKey: SKKBYFPYSCFSDA-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 256.62, ALogP 2.07, HBA 4, HBD 2, PSA 75.35, QED 0.86
Compound (SMILES): COc1ccc(-c2csc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)n2)cc1
InChIKey: AMXNCLMQFGHSQL-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 401.47, ALogP 4.03, HBA 6, HBD 4, PSA 103.71, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCCOc2cc3c4c(nccc4c2)-c2ccccc2C3=O)CC1
InChIKey: JLMWOMKRUCODBI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507.63, ALogP 5.83, HBA 6, HBD 0, PSA 54.9, QED 0.23
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCC2(CNC2)C1.O=C(O)C(F)(F)F
InChIKey: OYEFMGYFBXXDDZ-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 596.78, ALogP 4.46, HBA 6, HBD 2, PSA 93.8, QED 0.38
Compound (SMILES): COc1c(Br)cc(C/C(=N\O)C(=O)NCCc2nc(N)[nH]c2C(O)(Cc2cc(Br)c(OC)c(Br)c2)C(=O)NCCc2cnc(N)[nH]2)cc1Br
InChIKey: RITSJCBANBRVPC-RYYXGZFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 935.27, ALogP 3.89, HBA 11, HBD 8, PSA 238.88, QED 0.05
Compound (SMILES): O=c1cc(Cc2ccccn2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: LZYYWBOXFIGVBQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.47, ALogP 3.12, HBA 6, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): CC(C)(Oc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIKey: KGENAEFVCCKFFK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counter
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 387.44, ALogP 4.69, HBA 5, HBD 1, PSA 77.24, QED 0.54
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc(C(F)(F)F)ccc4Cl)ccc3o2)cc1
InChIKey: HXPHKLYYLDGHDG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 444.84, ALogP 6.98, HBA 3, HBD 1, PSA 55.13, QED 0.37
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: MBSHKVNYSLCFBI-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 386.65
Compound (SMILES): CC1COC2(C=CC(=O)C=C2)N(C(C)C)C1=O
InChIKey: ADJLRHJBEPFDHC-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 235.28, ALogP 1.28, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(N3CCOCC3)cnc21
InChIKey: FKGXPIQMSCNIPK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.42, ALogP 1.26, HBA 8, HBD 3, PSA 132.52, QED 0.62
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(OCCCN(C)C)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: PDFAASNEZCKSDI-BJKOFHAPSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 647.85, ALogP 7.2, HBA 8, HBD 0, PSA 99.21, QED 0.23
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)CCl)c1ccc(-n2cccc2)cc1)c1ccccc1
InChIKey: NONZSDPDKFMLSC-RXFWQSSRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.98, ALogP 5.06, HBA 4, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: FTIGDJCVLXFSBP-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 620.52, ALogP 6.37, HBA 5, HBD 4, PSA 113.68, QED 0.23
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1
InChIKey: LDNZZSMPSRDFMJ-SHTJZPIOSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1033.09