lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: UEXNEMJQUURAGF-XFAGBWLFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 408.5, ALogP 2.78, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccccc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: NYDLRBQGJMHNAC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 495.67, ALogP 4.75, HBA 3, HBD 2, PSA 61.44, QED 0.43
Compound (SMILES): COC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIKey: AJQPEPSKLFPFIU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 498.48, ALogP 5.48, HBA 5, HBD 2, PSA 82.17, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N(c2cc(OC3CN(S(C)(=O)=O)C3)ncn2)C(F)(F)F)CC1
InChIKey: BJYYUKQVBSWGDJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 495.52, ALogP 2.22, HBA 8, HBD 0, PSA 105.17, QED 0.57
Compound (SMILES): COc1ncc(-c2sc3c(-c4ccc(CNC=O)s4)ncnc3c2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: CMJKUMWQILWDHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 551.68, ALogP 4.85, HBA 9, HBD 2, PSA 123.17, QED 0.25
Compound (SMILES): Fc1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(-c2nnn[nH]2)c1
InChIKey: VLHTWKQWRYQIKP-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 372.71, ALogP 4.26, HBA 4, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): Cn1c(Sc2ccc(F)cc2)cc(=O)n(O)c1=O
InChIKey: WASHGBPAFJXGSM-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 268.27, ALogP 1.07, HBA 6, HBD 1, PSA 64.23, QED 0.65
Compound (SMILES): CCCC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: JGJOYBLUYUYVKF-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 378.45, ALogP 3.17, HBA 5, HBD 0, PSA 69.93, QED 0.58
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(OC3CCCC3)cc1)C1=C(N2)c2ccccc2C1=O
InChIKey: VVMPMESCCJGWBD-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.5, ALogP 5.31, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCC(CCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1
InChIKey: SFZONKARGQSFPV-MHMDUVPPSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1092.34
Compound (SMILES): O=C(O)c1ccc(-c2cnn3ccccc23)cc1C1CCCC1
InChIKey: FXDMIDQXZVLPIP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 306.37, ALogP 4.36, HBA 3, HBD 1, PSA 54.6, QED 0.78
Compound (SMILES): CCCC(c1nc2cc(Br)ccc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: MQAAOLJUJSYNKR-UUVAVEHKSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.38, ALogP 3.7, HBA 5, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: FNOCRBNVDOREFL-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 367.4, ALogP 4.05, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCc1ccccc1
InChIKey: OQTIPOKLEKEWRE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 711.35, ALogP 6.91, HBA 7, HBD 3, PSA 86.3, QED 0.11
Compound (SMILES): CC(=O)c1cccc(Cc2cc(N3CCc4c(C(=O)NCCO)cccc43)ccn2)c1
InChIKey: JPKWULYTQRTOSE-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 415.49, ALogP 3.29, HBA 5, HBD 2, PSA 82.53, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: YGQACZRQTHXWFC-YDZHTSKRSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length GST-tagged human SPHK1 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Alexa Fluor 647 tracer based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.83, ALogP 4.65, HBA 3, HBD 2, PSA 70.14, QED 0.4
Compound (SMILES): COC1CCN(C(=O)c2cccc(COc3ccc(C(F)(F)F)cc3Cl)c2)CC1
InChIKey: CLLLZJFHMBIRFZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.85, ALogP 5.19, HBA 3, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): C[C@@H](Nc1cnnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc12)c1ccccc1
InChIKey: AQMFTBZXRYQWMV-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 516.03, ALogP 6.32, HBA 6, HBD 2, PSA 96.87, QED 0.25
Compound (SMILES): O=C(O)c1cccc(COCc2ccc(Cl)cc2Cl)c1
InChIKey: DFCBZCSCPXXCAN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.16, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1nn(C(C)C)cc1-c1nc2c(-c3ccc4c(c3)CCC[C@@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1
InChIKey: MJVJJAPVHAVMGV-QHCPKHFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 538.66, ALogP 5.87, HBA 8, HBD 2, PSA 127.41, QED 0.29
Compound (SMILES): CCCCSc1ccc([C@]2(C(F)(F)F)CC(c3ccc(C)cc3)=C(c3nnn[nH]3)C(=O)N2)cc1
InChIKey: HWZWJXDOSMQTGI-QHCPKHFHSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 487.55, ALogP 5.29, HBA 5, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N3CCN(C(=O)COCCOCCOCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIKey: GWBINRGPAVAQPT-FIMWSPJOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 BD1 using biotin-labelled histone H4 acetylated peptide as substrate by TR-FRET assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 941.01, ALogP 1.8, HBA 15, HBD 3, PSA 236.28, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(-c2n[nH]c3ncc(Br)cc23)cc1
InChIKey: BJJWSZXBTSYUIF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 331.17, ALogP 3.35, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(OCc3ccccc3)c2)c1
InChIKey: SHHPGWRDHYEURH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 1163 nM (pChEMBL 5.929999828338623)
Descriptors: MW 347.37, ALogP 4.22, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: VWJNTABGGSLZMQ-SPAUMLPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 2175.87
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCCCOc5cccc6c5c5c(n6CCc6cccc(OC)c6)-c6ccccc6C5=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: CRWOJYZPWVKILL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of Hoechst33342 efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 792.93, ALogP 10.76, HBA 8, HBD 0, PSA 80.92, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCc4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: LSAWXOPJUIGHNG-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 636.7, ALogP 5.74, HBA 8, HBD 2, PSA 137.4, QED 0.19
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)N4CCN(C)CC4)nn3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: ODAHPVIJSAJSJC-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 570.07, ALogP 2.34, HBA 9, HBD 2, PSA 115.86, QED 0.45
Compound (SMILES): Cc1ncc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)s1
InChIKey: CZDCIUAZFSKXPK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of full length human PXR expressed in human HepG2 cells co-expressing luciferase of CYP3A4 promoter transcription assessed as increase of luciferase activity preincubated for 24 hrs followed by addition of luciferase substrate and measured by hPXR Gene reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.5, ALogP 4.74, HBA 6, HBD 1, PSA 68.01, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N(C)C
InChIKey: FTBRUVDAUBWBEW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.29, ALogP 1.75, HBA 6, HBD 1, PSA 101.37, QED 0.8
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4ccccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: RHJMIVINEWJUHG-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 397.53, ALogP 4.84, HBA 4, HBD 2, PSA 70.83, QED 0.52
Compound (SMILES): COc1ccc(C2CC(c3cccc(C)c3)=NN2c2ccc(C(=O)O)cc2)cc1
InChIKey: CLMZPUIATFGUSK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 386.45, ALogP 5.06, HBA 4, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): O=C(O)[C@@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIKey: HGTSURGJMRLBJS-LJQANCHMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 511.99, ALogP 4.67, HBA 8, HBD 4, PSA 112.94, QED 0.27
Compound (SMILES): O=C(O)Cc1coc2ccc(-c3ccccc3)cc12
InChIKey: RNHZAGPKVYWRGU-UHFFFAOYSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy
Measurement: Kd = 820000 nM (pChEMBL 3.0899999141693115)
Descriptors: MW 252.27, ALogP 3.73, HBA 2, HBD 1, PSA 50.44, QED 0.77
Compound (SMILES): Fc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ccc1CO[C@H]1C[C@@H](N=C=S)C1
InChIKey: ROKVPWHHBYTRKM-GASCZTMLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 415.38, ALogP 5.68, HBA 4, HBD 0, PSA 30.82, QED 0.35
Compound (SMILES): Cc1nc2ccc(Cl)cc2n2cccc12
InChIKey: KFPMCOHXIJELOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 216.67, ALogP 3.45, HBA 2, HBD 0, PSA 17.3, QED 0.56
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccccc3)nn2)cc1F
InChIKey: MULCJXMWOPKAQH-MAUKXSAKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 326.35, ALogP 3.19, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c(C(=O)NC5CCN(CCO)CC5)cccc43)c2)cc1F
InChIKey: UZWWGZLCVAFBLF-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 504.61, ALogP 3.7, HBA 6, HBD 2, PSA 77.93, QED 0.49
Compound (SMILES): Nc1nc(CCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VAHFACCZSMFASK-XKLVTHTNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cell membrane incubated for 180 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 371.4, ALogP -0.19, HBA 9, HBD 4, PSA 139.54, QED 0.48
Compound (SMILES): COc1cc(Cc2n[nH]c(=S)n(/N=C/c3cc4ccc(OCc5ccccc5)cc4nc3Cl)c2=O)cc(OC)c1OC
InChIKey: YFAWAYVKXZMWDT-KPGMTVGESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 604.09, ALogP 5.58, HBA 10, HBD 1, PSA 112.85, QED 0.13
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@H]2CCC[C@@H](C1)[C@@H]2Oc1cnccn1
InChIKey: VUOONZCVCZGSGL-MIFYACCESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.47, ALogP 1.68, HBA 6, HBD 1, PSA 101.07, QED 0.87
Compound (SMILES): CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)OP(=O)(O)OP(=O)(O)O)o1
InChIKey: XXEAALSNIAOKAF-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor by cell free assay
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.25, ALogP 2.22, HBA 9, HBD 5, PSA 202.64, QED 0.36
Compound (SMILES): O=C1NCCN1CCOc1cc(-n2cc(CCCCO)nn2)ccc1-c1nc(CCc2ccccc2)cs1
InChIKey: IQXASZRKOFJEQG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 532.67, ALogP 3.9, HBA 8, HBD 2, PSA 105.4, QED 0.25
Compound (SMILES): CC1CC(=O)c2c3c(n(CCc4ccccc4)c2C1)-c1cc(OCCCCOc2ccc4c(c2)-c2c(c5c(n2CCc2ccccc2)CC(C)CC5=O)C4=O)ccc1C3=O
InChIKey: CJEZGMNZMVCTGO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 796.96, ALogP 9.97, HBA 8, HBD 0, PSA 96.6, QED 0.11
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(-c3ccccc3)n2)C[C@@H]1O
InChIKey: WMFPYJXJTLDGIG-LBTNJELSSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.5, ALogP 0.66, HBA 10, HBD 3, PSA 162.32, QED 0.41
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cn[nH]c4)c(=O)n3c2)c1
InChIKey: OOQBXIMJPUNEGC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 448.53, ALogP 3.24, HBA 8, HBD 2, PSA 96.78, QED 0.41
Compound (SMILES): CC(C)c1cc(O)c2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C
InChIKey: GSLXKQMXLRRHAM-PXNSSMCTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 286.46, ALogP 5.55, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): N#Cc1cc(COc2ccc(OC(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIKey: VUFUGVWTASWJAR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 371.7, ALogP 4.39, HBA 4, HBD 1, PSA 79.55, QED 0.84
Compound (SMILES): Cc1cc(C(=O)N(CC(c2ccccc2)c2ccccc2)C(C)C2CCCO2)cn(C)c1=O
InChIKey: TYICLJMYRHBKOD-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 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.58, ALogP 4.54, HBA 4, HBD 0, PSA 51.54, QED 0.54
Compound (SMILES): CCCOc1ccc([N+](=O)[O-])c(/C=C/CCNC(=S)NCCC(=O)O)c1
InChIKey: QLRBRGYCXHLDNG-HWKANZROSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.45, ALogP 2.73, HBA 5, HBD 3, PSA 113.73, QED 0.23
Compound (SMILES): Cc1ccc(OCc2cccc(C(=O)O)c2)c(F)c1
InChIKey: IGQJZGTYNOIFLD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.26, ALogP 3.41, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: MIUAQLGAIXHIPR-FQEVSTJZSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 437.85, ALogP 5.32, HBA 3, HBD 2, PSA 79.54, QED 0.43
Compound (SMILES): O=C(O)c1cccc(COc2ccc(OC(F)(F)F)c(Cl)c2)n1
InChIKey: QBPUFOWQZUEIOI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 347.68, ALogP 3.91, HBA 4, HBD 1, PSA 68.65, QED 0.89
Compound (SMILES): O=C(NO)c1ccc(C(=O)N2CCCc3cc(F)ccc32)cc1
InChIKey: GJZCZOCHLRGXLE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using RHKKAc fluorogenic peptide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 314.32, ALogP 2.54, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(NCCCc3cccnc3)ncc2Cl)c1
InChIKey: BUIGKUXRWHAEEI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.83, ALogP 5.33, HBA 5, HBD 2, PSA 62.73, QED 0.52
Compound (SMILES): CCc1cccc(CC)c1-n1c(CCC(F)(F)F)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: FHTCATLOZKLEEZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 629.15, ALogP 6.95, HBA 6, HBD 1, PSA 67.23, QED 0.23
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCN(C)CC4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: SLXSSKXBCOHTGP-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 593.15, ALogP 5.32, HBA 6, HBD 3, PSA 93.94, QED 0.34
Compound (SMILES): Cc1c(NC(=O)c2ccccn2)cccc1-c1cc2[nH]cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: FAJCDWWKKVOQNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly (Glu,Tyr) as substrate in presence of ATP and Ci(gamma33-P) ATP measured by microplate reader assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 533.59, ALogP 4.8, HBA 7, HBD 3, PSA 125.13, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1ccc(C)cc1
InChIKey: XUEDEUXLNHZIKZ-AAMRELFESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 631.84, ALogP 2.81, HBA 8, HBD 7, PSA 182.88, QED 0.12
Compound (SMILES): COc1ccc(C(=O)NCCc2c[nH]c3c2C(=O)C2=C(C3=O)c3c(C)ccc(OC)c3CC23C(=O)N(C)C(=O)N3C)cc1
InChIKey: JBNSIAPQXLBFJR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 582.61, ALogP 2.96, HBA 7, HBD 2, PSA 138.11, QED 0.43
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CC(NC(=O)C3CO3)C2)c2cc(Cl)c(-c3ccccc3F)nc21
InChIKey: JGTFCYYAVZGGFG-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 5 mins followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 549.01, ALogP 3.77, HBA 8, HBD 1, PSA 105.54, QED 0.37
Compound (SMILES): Cl.Nc1cccc2c(S(=O)(=O)NCc3ccncc3)cccc12
InChIKey: BXCLQIYCBPYQDM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 313.38, ALogP 2.3, HBA 4, HBD 2, PSA 85.08, QED 0.72
Compound (SMILES): COc1ncccc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: WLEICJLPZWEFTH-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.34, ALogP 3.12, HBA 7, HBD 1, PSA 94.82, QED 0.72
Compound (SMILES): COc1ccccc1CN(C)C(=O)CSc1c[nH]c2ccccc12
InChIKey: AXFLRTFFXWYKJJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 340.45, ALogP 3.93, HBA 3, HBD 1, PSA 45.33, QED 0.69
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c2nc1C(=O)NCCC/C=C\c1cccc-2c1
InChIKey: COLQOIDCTMUDMA-AGDSBZHNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 573.78, ALogP 5.82, HBA 5, HBD 3, PSA 107.19, QED 0.29
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: GZGIUENZBHQVIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.54, ALogP 6.65, HBA 3, HBD 1, PSA 50.44, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XSCKMPDMAVLDAH-XAJDFITESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 903.1, ALogP -1.27, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc3c(c2)CC(=O)N3)nc1-c1cnn(C(C)C)c1
InChIKey: ZYMLGRRBROBOKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 25.04 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.63, ALogP 4.22, HBA 8, HBD 2, PSA 122.11, QED 0.38
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIKey: YEKKFBQFUXNWHX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of casein kinase 1delta (unknown origin)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 466.46, ALogP 2.15, HBA 10, HBD 2, PSA 114.6, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](N)CCCCN)OCCCCCCCCCCCCCC.Cl
InChIKey: AEETVCQPBYXWCB-MHPRJFMDSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 612.04, ALogP 9.36, HBA 5, HBD 3, PSA 99.6, QED 0.06
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc5ncccn45)c3)cc2C(F)(F)F)CC1
InChIKey: TXGSHNAFMXJDTK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 4174 nM (pChEMBL 5.380000114440918)
Descriptors: MW 565.6, ALogP 4.7, HBA 7, HBD 2, PSA 94.87, QED 0.34
Compound (SMILES): CCOc1nc2cc(Cl)c(OC)cc2n1CCNC(C)=O
InChIKey: LRRDNGSYVNSAEO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 311.77, ALogP 2.23, HBA 5, HBD 1, PSA 65.38, QED 0.89
Compound (SMILES): COc1cc(/C=C/c2ccc(N)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: JYLCIUKILMHUMC-YGTBBBQQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 326.35, ALogP 3.7, HBA 5, HBD 1, PSA 87.62, QED 0.38
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3ccc(F)cc3)cccc21
InChIKey: PMICITQTHHHUOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 467.57, ALogP 3.78, HBA 6, HBD 2, PSA 72.36, QED 0.33
Compound (SMILES): COCCOc1cc2ncnc(Sc3nnnn3C)c2cc1OCCOC
InChIKey: WSDOQAHOUSQBFY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.44, ALogP 1.35, HBA 11, HBD 0, PSA 106.3, QED 0.37
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3OC)C(=O)NC2=O)cc1
InChIKey: BESNKWPMIMICNM-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.34, ALogP 2.18, HBA 5, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CC(c1ccc2c(n1)CCCN2C(=O)OC1CC1)c1nc2ccc(Cl)cc2[nH]1
InChIKey: HGPXNEHRXPOJNQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells measured after 48 hrs by fluorescence assay
Measurement: IC50 = 1.147 nM (pChEMBL 8.9399995803833)
Descriptors: MW 396.88, ALogP 4.81, HBA 4, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)O
InChIKey: LGNDBQQVAVZVIN-RKIMLIALSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to P38alpha MAPK (unknown origin) using Smad3 as substrate incubated for 1 hr in presence of ATP by ELISA based competitive binding potency assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1792.22
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccccn4)n3)c1)CC2
InChIKey: GARPHPYYLBGAAF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 524.63, ALogP 4.4, HBA 8, HBD 2, PSA 101.5, QED 0.33
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(Cl)cn3)nc3cccc(OC)c23)n[nH]1
InChIKey: UAHNPUPCUJUYBV-LBPRGKRZSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 423.91, ALogP 4.89, HBA 7, HBD 3, PSA 100.64, QED 0.39
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cn(C)nc1C
InChIKey: UHHXLQZEDJHJPR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 406.28, ALogP 3.95, HBA 6, HBD 3, PSA 96.76, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCC4CCOC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: JXISYBVNHYWUJN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 630.7, ALogP 4.58, HBA 9, HBD 2, PSA 146.63, QED 0.24
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(C#CCO)ccc2OC1C(F)(F)F
InChIKey: SVQZOZIORMMEFH-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 299.2, ALogP 1.97, HBA 4, HBD 1, PSA 72.6, QED 0.49
Compound (SMILES): CCCN[C@@H](CCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NC(C)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CXZJZTUWHZBXFL-NJHZPMQHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.49, ALogP -1.5, HBA 6, HBD 7, PSA 175.22, QED 0.12
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: KYVMXYAKTSAIGM-OQRWROFFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 713.55, ALogP 8.96, HBA 6, HBD 1, PSA 101.85, QED 0.19
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: QRQQGHNFAYHHBX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 596.78, ALogP 4.59, HBA 6, HBD 2, PSA 101.64, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc1
InChIKey: JGXUGSQGAKFAQZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 603.54, ALogP 4.23, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): CCC(c1nc2ccccc2c(=O)n1CCOC)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: HBEVZXFWJGWAEM-MVVMVCHASA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 358.49, ALogP 2.18, HBA 6, HBD 1, PSA 59.39, QED 0.86
Compound (SMILES): Cc1nc2c3cc(-c4ccncc4C)ccc3[nH]c(=O)n2n1
InChIKey: TURWMKIIRLXJSR-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 291.31, ALogP 2.25, HBA 5, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): Nc1cccc(NC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)c1
InChIKey: WHXJRWRWPVXYDC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.25, ALogP 3.58, HBA 4, HBD 4, PSA 104.45, QED 0.35
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)Nc1cccc(C(N)=O)c1)c1ccc(OCc2ccccc2)cc1
InChIKey: KGKCOMWUDRCFGC-SANMLTNESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 473.57, ALogP 4.74, HBA 4, HBD 3, PSA 110.52, QED 0.33
Compound (SMILES): COc1cccc2c1CN(C1CCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC1)CC2
InChIKey: YBUVVPDQNUYGOE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of human alpha 2C adrenergic receptor expressed in CHO-K1 cells coexpressing Gaq and aequorin assessed as suppression of noradrenaline-induced intracellular calcium release by bioluminescence assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 499.59, ALogP 3.78, HBA 7, HBD 1, PSA 70.59, QED 0.56
Compound (SMILES): CCOc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4OC)cc3)nc3ccccc3n12
InChIKey: RTQFWXQJWJDGJI-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 505.56, ALogP 4.59, HBA 9, HBD 1, PSA 116.94, QED 0.33
Compound (SMILES): N#CC1(NC(=O)CN(Cc2ccccc2)C(=O)c2ccccc2)CC1
InChIKey: AOYHXYUDHMKFQR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.39, ALogP 2.5, HBA 3, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): CCCOc1ccc(C(C)=O)cc1C(=O)Nc1cc(C(=O)NO)ccc1C
InChIKey: SZTVWYMPFHQEBP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.41, ALogP 3.36, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): Oc1cc(N2CCC[C@@H]2Cc2ccccc2)nc(N2CCOCC2)n1
InChIKey: BZDFDZUZTQDDOL-MRXNPFEDSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 340.43, ALogP 2.23, HBA 6, HBD 1, PSA 61.72, QED 0.92
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIKey: ANYFGHOATOBSFY-SFHVURJKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 427.44, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.44