lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)C(F)(F)S(=O)(=O)F)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: XXHWCBTXYNBHLO-HNNXBMFYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.38, ALogP 3.28, HBA 6, HBD 1, PSA 86.79, QED 0.58
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)C3(C(F)(F)F)CCCCC3)cc12
InChIKey: QOTVXHVQJYHEFL-OYDLWJJNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 664.72, ALogP 4.35, HBA 7, HBD 4, PSA 155.69, QED 0.23
Compound (SMILES): C#Cc1ccc(NC(=O)Cn2c(C(=O)NC3CCN(C(C)C)CC3)cc3ccccc32)cc1
InChIKey: WKAQPZTYGFHYEX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 442.56, ALogP 3.86, HBA 4, HBD 2, PSA 66.37, QED 0.57
Compound (SMILES): Cc1ccc(-c2cn3ccnc3c(=O)[nH]2)cc1
InChIKey: YNGAUCMIRCYCGZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 90 mins by TR-FRET analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 225.25, ALogP 2, HBA 3, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(N)c1nc(CC(C)C)n(Cc3ccc(CN)cc3)c12
InChIKey: ZLDNOUHDDANJBL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human HEK-SEAP reporter cell assessed as inhibition of methyl 4-amino-1-(4-(aminomethyl)benzyl)-2-butyl-1H-imidazo[4,5-c]quinoline-7-carboxylate-induced NF-kappaB activation
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.51, ALogP 3.66, HBA 7, HBD 2, PSA 109.05, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(OC(F)(F)F)c2)cc1
InChIKey: UOBFZAZQGJOVDM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.29, ALogP 3.78, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Nc1nccc(-c2sc(C3CCCNC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: FLSHYSDUYUUQRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His-tagged human recombinant B-Raf V600E mutant (448 to 723 residues) expressed in Escherichia coli BL21 (DE3) by Lanthascreen assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 546.6, ALogP 4.53, HBA 8, HBD 3, PSA 122.89, QED 0.32
Compound (SMILES): COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2c(C)ccnc21
InChIKey: OBKFMVACPRLCKD-GOSISDBHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 cells using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp as fluorescent quenching substrate incubated for 1 hr by FRET analysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 429.52, ALogP 1.57, HBA 7, HBD 2, PSA 97.72, QED 0.62
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(CNC(=O)CCCCCCC(=O)NO)cc4)ncc3F)cc2n1C(C)C
InChIKey: RLTCKGIEOKUCSQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 579.65, ALogP 5.87, HBA 8, HBD 4, PSA 134.06, QED 0.09
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1cc(Cl)cc(c1)N3
InChIKey: LCLXMIGHABMROA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1N(C)CC(=O)N3)C2)c1ccc(Cl)cc1.O=CO
InChIKey: XIYIKCAIXOKGTA-VJJOGWKDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 498.03, ALogP 2.48, HBA 7, HBD 2, PSA 93.7, QED 0.63
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: YQOFYKQRPLIWTL-POWYGARRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 561.64, ALogP 1.33, HBA 7, HBD 5, PSA 180.99, QED 0.2
Compound (SMILES): CCN1C(=O)COc2c(CN3CCS(=O)(=O)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: HYUQNQCYEGRHIU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 559.6, ALogP 3.15, HBA 9, HBD 1, PSA 113.96, QED 0.47
Compound (SMILES): C[C@H](c1ccc(-c2cc(Cl)ccc2C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCOCCOCCOCCOCCN=[N+]=[N-])cc1)N(CC1CC1)c1nc(C(=O)NS(=O)(=O)C2CC2)c(C2CC2)s1
InChIKey: PEWIBHKJSPHMGG-AFLCPGBUSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of human ChemR23 expressed in CAL-1 cells assessed as reduction in chemerin-induced calcium signaling
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1667.44
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: OMZNBNFFIUQEKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium accumulation preincubated with compound followed by capsaicin addition and measured at 180 sec by fluorescence based microplate reader analysis relative to control
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 390.27, ALogP 4.22, HBA 3, HBD 2, PSA 64.26, QED 0.69
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCN(CCO)CC4)cc1c23
InChIKey: GATFYHVVSKIMAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 431.54, ALogP 3.22, HBA 6, HBD 1, PSA 65.9, QED 0.43
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@@H]2CC[C@H](N3CCCC3)[C@H]1C2
InChIKey: KFHMCKUPBHRIIT-ZOCIIQOWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured by competitive radioligand receptor binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.35, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cc1nc(CN2CCC(OCc3ccc(Cl)c(F)c3)CC2)c2ccccn12
InChIKey: MYOVLIQCWOMBGM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.89, ALogP 4.62, HBA 4, HBD 0, PSA 29.77, QED 0.64
Compound (SMILES): CCCCCn1cc(COc2ccc(F)cc2C=O)nn1
InChIKey: OYSNPSASIOLFEV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 291.33, ALogP 3, HBA 5, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): CC(C)(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nnc(C6CC6)o5)c4)(CC2)CC3)no1
InChIKey: XUWUKXRBHHAXLU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 559.69, ALogP 6.81, HBA 7, HBD 0, PSA 98.15, QED 0.31
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCNCC3)nc2)cc2c([C@H](C)CC)ncn12
InChIKey: ZMMJXKCWHMTACI-HXUWFJFHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 541.7, ALogP 4.2, HBA 7, HBD 3, PSA 107.42, QED 0.29
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(N2CCN(c3ccccc3)CC2)cc1
InChIKey: NORQTWRCQAAAGD-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.04, ALogP 6.97, HBA 4, HBD 2, PSA 47.61, QED 0.3
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C(C)(C)C)c2)n1
InChIKey: URSRYPOQXIBGNV-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 379.46, ALogP 3.38, HBA 5, HBD 2, PSA 92.67, QED 0.73
Compound (SMILES): CC(C)COc1ccc(-c2ncc(C(=O)O)cn2)cc1C#N
InChIKey: OQUNRPRGEFEHAB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 297.31, ALogP 2.75, HBA 5, HBD 1, PSA 96.1, QED 0.91
Compound (SMILES): Clc1cnc2nn[nH]c2c1
InChIKey: NXXWBQZFDQGBPK-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 > 1000000 nM (pChEMBL 3)
Descriptors: MW 154.56, ALogP 1.01, HBA 3, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): CCC(C)Sc1ncc2cc3cnccc3c(N)c2n1
InChIKey: RQRZBYPUFXKADM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.39, ALogP 3.65, HBA 5, HBD 1, PSA 64.69, QED 0.34
Compound (SMILES): CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cc(-c2cn3ccnc3c(OC)n2)c(OC)cn1
InChIKey: ITBXEGSPKUHVQU-ACJLOTCBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 548.49, ALogP 5.17, HBA 7, HBD 1, PSA 93.88, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-n1c(CCCC(F)(F)F)nc(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c1O
InChIKey: CZZPPQVNWQRGIE-SFHVURJKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 531.53, ALogP 4.47, HBA 7, HBD 1, PSA 93.89, QED 0.46
Compound (SMILES): Cc1nc(N2CCN(C)C(C(C)C)C2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: BAJWJQKHEVLEIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 519.5, ALogP 5.49, HBA 8, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccccc2)n1
InChIKey: HJJBPUSBWLFCBD-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.36, ALogP 2.08, HBA 5, HBD 2, PSA 92.67, QED 0.77
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: MESFUGFVZGOZJQ-FFYZIMEISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 574.72, ALogP 2.62, HBA 7, HBD 4, PSA 151.93, QED 0.26
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2ccc(F)cc2C(=O)O)c(Cl)c1
InChIKey: OTEHVNSYVAMCDF-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.22, ALogP 5.85, HBA 4, HBD 2, PSA 75.36, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(NC(=O)C2CC2)c1
InChIKey: RLRORAILGFTQMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 296.33, ALogP 2.27, HBA 4, HBD 3, PSA 97.11, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1cc2c(cc1C)[n+]1ncccc1c1ccc(Br)n12
InChIKey: FAEYPVAXNWCGNP-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL21 (DE3) using TS2 and NADPH as substrate by DTNB-reagent based spectrophotometric method
Measurement: IC50 = 13910 nM (pChEMBL 4.860000133514404)
Descriptors: MW 327.2, ALogP 3.61, HBA 2, HBD 0, PSA 21.4, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2cncc(-c3ccc(C(=O)N4CCNCC4)cc3)c2)cc1
InChIKey: QJDYODCSGWMEKP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 416.48, ALogP 3.05, HBA 5, HBD 2, PSA 83.56, QED 0.67
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCO5)n3)nc2)CC1
InChIKey: VJKHPOMKSRNBGY-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 464.5, ALogP 3.32, HBA 8, HBD 1, PSA 92.71, QED 0.61
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](CNC(=O)c2ccc3c(=O)[nH][nH]c(=O)c3c2)C(N)=O)c1
InChIKey: PUFUAFGCANGLMI-HNNXBMFYSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.4, ALogP -0.46, HBA 5, HBD 5, PSA 167.01, QED 0.37
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4cc(N5CCOCC5)cc(F)c4[nH]3)C[C@H]2C)n1
InChIKey: RONUOMGBOIHWKV-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measured after 10 mins in presence of CXCL10 by FLIPR analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 607.64, ALogP 3.63, HBA 10, HBD 1, PSA 108.3, QED 0.34
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCN5CCN(C)CC5)c4)c4ccccc43)cn12
InChIKey: NZLNBANDBWJQCR-TVIAEEBLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 760.99, ALogP 6.99, HBA 11, HBD 2, PSA 117.32, QED 0.16
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
InChIKey: WVLWGBZNXIVAKC-OGLKEZPNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 617.2, ALogP 5.72, HBA 7, HBD 2, PSA 96.94, QED 0.35
Compound (SMILES): Clc1ccnc(-n2ccc3ncncc32)n1
InChIKey: LXPVLMCYPWKNBD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 231.65, ALogP 1.86, HBA 5, HBD 0, PSA 56.49, QED 0.6
Compound (SMILES): Cn1nc(COCc2ccccc2F)c2c1CCN(Cc1ccc(COc3ccc(CCC(=O)O)cc3)cc1)C2
InChIKey: JWIJJYSOXZQGQL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO cells assessed as increase in calcium efflux by Fluo-8AM dye based FLIPR assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 543.64, ALogP 5.43, HBA 6, HBD 1, PSA 76.82, QED 0.26
Compound (SMILES): COc1cccc(OC)c1-n1c(-c2ccc(C)cn2)nc(=O)c(C(=O)N2CCC(c3ccc(F)cc3F)C2)c1O
InChIKey: HVBYSDWJHIHUOV-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 548.55, ALogP 4.23, HBA 8, HBD 1, PSA 106.78, QED 0.38
Compound (SMILES): NC1=NC(=O)/C(=C\c2ccc(Oc3ccccc3)cc2)S1
InChIKey: XQQJUMHWNSXXKJ-GXDHUFHOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) measured by spectrophotometric analysis
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 296.35, ALogP 3.41, HBA 4, HBD 1, PSA 64.68, QED 0.88
Compound (SMILES): Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCC[C@H](CO)O2
InChIKey: UEAGNIFHCPBRKJ-ANRSDYALSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Modulation of CFTR F508 deletion mutant expressed in HBE cells assessed as change in short circuit current incubated for 18 to 24 hrs in presence of forskolin, amiloride and human serum by voltage-clamp based chamber assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.34, ALogP 3.19, HBA 8, HBD 3, PSA 127.52, QED 0.56
Compound (SMILES): CCN(CC)C[C@@H](O)COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: VCDIVCNMGVREFO-AQKVLALTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE measured after 2 mins by Ellman's method
Measurement: IC50 = 24040 nM (pChEMBL 4.619999885559082)
Descriptors: MW 385.5, ALogP 3.96, HBA 5, HBD 1, PSA 51.16, QED 0.59
Compound (SMILES): Cn1nncc1-c1cnn([C@H](Cn2cc(F)cn2)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIKey: UFVQDKCVSFYLCD-OAQYLSRUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa assessed as inhibition constant using 5FAM-Lys.Leu-Thr-Arg-Ala-Glu-Thr-Val-Lys(5Tamra)-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 584.38, ALogP 3.63, HBA 11, HBD 0, PSA 124, QED 0.21
Compound (SMILES): CCCCc1nc(O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c(O)c1N(CC)c1ccccc1
InChIKey: DCGXWTWURQHYGC-OAQYLSRUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.59, ALogP 5.62, HBA 5, HBD 2, PSA 76.9, QED 0.46
Compound (SMILES): O=C1CCc2cccc(Oc3nc(Nc4ccc(N5CCOCC5)cc4)nc4cc[nH]c34)c21
InChIKey: VBOUTYPASFYEAS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.49, ALogP 4.46, HBA 7, HBD 2, PSA 92.37, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1CCN(Cc3ccccc3)CC1)=C2
InChIKey: YCYDIVINFPVQLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 413.54, ALogP 4.13, HBA 5, HBD 0, PSA 55.84, QED 0.71
Compound (SMILES): O=C1C(C(Nc2ccccc2)c2c(Cl)cccc2Cl)CCCC1C(Nc1ccccc1)c1c(Cl)cccc1Cl
InChIKey: MUHUMAPTZQVFJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 598.4, ALogP 10.29, HBA 3, HBD 2, PSA 41.13, QED 0.21
Compound (SMILES): CC(C)(NCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cccc(C#N)c1)C(=O)O
InChIKey: CLOJSHNJFYEKCB-UHFFFAOYSA-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-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 150.25 nM (pChEMBL 6.820000171661377)
Descriptors: MW 579.06, ALogP 7.15, HBA 7, HBD 2, PSA 117.36, QED 0.18
Compound (SMILES): C[C@]12CC[C@H](OC(=O)C3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=C(C=O)C[C@@H]12
InChIKey: ULZZMPJXVPDYGL-FFHPPBJFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of rat liver microsomal SRD5A1 incubated for 60 mins by thin layer chromatography
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 484.64, ALogP 6.34, HBA 5, HBD 0, PSA 61.19, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2cccc(Cl)c2Cl)cc1
InChIKey: UULBNSKKTDUCEC-NVMNQCDNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 386.26, ALogP 3.55, HBA 4, HBD 2, PSA 87.63, QED 0.62
Compound (SMILES): Fc1ccc(C#CC2=NC3=NC=NC3C(NCc3cccc(Cl)c3)=N2)cc1F
InChIKey: WEUICBIGFDONQO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of human ABCG2-mediated ATPase activity preincubated for 2 mins followed by ATP addition and measured after 20 mins by colorimetric assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.8, ALogP 3.38, HBA 5, HBD 1, PSA 61.47, QED 0.78
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)Nc4ccc(C(C)C)cc4)cc3F)c2cc1OC
InChIKey: OLGABPKJBAFBQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.61, ALogP 7.04, HBA 8, HBD 2, PSA 99.53, QED 0.2
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CC[C@@H](N)[C@@H](F)C3)nn12
InChIKey: QFVHQTVVHQPDCS-NWDGAFQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 365.41, ALogP 2.48, HBA 7, HBD 1, PSA 68.68, QED 0.77
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: FGCSKRKOSIKUGT-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inhibition of [3H]-InsP6 phosphorylation measured after 180 mins by HPLC analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 315.33, ALogP 4.86, HBA 3, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)c2c(=O)[nH]cnc21
InChIKey: COZJPYRHGBKHLH-FRKPEAEDSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 528.49, ALogP 3.9, HBA 10, HBD 2, PSA 202.74, QED 0.16
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2C(=O)NCc2ccco2)cc1
InChIKey: BLZDLGBTSQPDPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.53, ALogP 0.81, HBA 9, HBD 5, PSA 186.64, QED 0.23
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: QHWZWAKNDDJGMR-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of full length NTMT1 (1 to 222 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using GPKRIA as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by microplate reader method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 439.5, ALogP 4.88, HBA 5, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCC(=O)NO
InChIKey: LWQATSKCHMZOHO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 4.24, HBA 6, HBD 3, PSA 89.05, QED 0.23
Compound (SMILES): O=c1[nH]nc(Cc2cc(O)ccc2Oc2ccccc2Cl)[nH]1
InChIKey: QVRVHZSFYTXTOU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 317.73, ALogP 2.84, HBA 4, HBD 3, PSA 91, QED 0.69
Compound (SMILES): COc1cccc(Nc2c(Cl)cc(-c3c(C)noc3C)cc2Cl)c1C(=O)O
InChIKey: QAEGYSVEDHGZAJ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.25, ALogP 5.72, HBA 5, HBD 2, PSA 84.59, QED 0.56
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@@H](N)C(=O)N3)oc2ccccc12.Cl
InChIKey: FCJIJHAQWMWXOH-UNODROBMSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabL assessed as measuring NADH consumption rate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 404.47, ALogP 3.02, HBA 5, HBD 2, PSA 101.46, QED 0.65
Compound (SMILES): OCc1cn(-c2ccc(C(F)(F)F)cc2)nn1
InChIKey: XIMMTQHEBJVYFX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 243.19, ALogP 1.78, HBA 4, HBD 1, PSA 50.94, QED 0.87
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(F)ccc12
InChIKey: HFIKWTYEHANIRQ-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 389.4, ALogP 2.56, HBA 9, HBD 3, PSA 144.35, QED 0.48
Compound (SMILES): NC(=O)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZJDSHDUROJZOKV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubated for 120 mins in presence of [3H]-(+)-pentazocine by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 2.18, HBA 3, HBD 2, PSA 75.43, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCNCC4)cccc32)cc1
InChIKey: AEHXECNKXFLQMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.47, ALogP 3.23, HBA 6, HBD 1, PSA 63.57, QED 0.69
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3ccccc3c2)[C@H]1NC(C)=O
InChIKey: UHHXCZCPMDZSQR-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 490.6 nM (pChEMBL 6.309999942779541)
Descriptors: MW 424.54, ALogP 3.79, HBA 4, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(Cl)cc3)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: IMTJWWUDDTWQOT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 270.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.96, ALogP 5.35, HBA 7, HBD 0, PSA 84.59, QED 0.3
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3)o2)c(F)c1
InChIKey: MPCOMZUFDSQYDC-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.8, ALogP 3.37, HBA 6, HBD 2, PSA 89.28, QED 0.66
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)o2)c1)O[C@H]1CN2CCC1CC2
InChIKey: UUUBKRWEOPRKFC-JDRLYAORSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 750.85, ALogP 5.58, HBA 11, HBD 5, PSA 175.59, QED 0.06
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCC=CCC4)nc23)cc1Cl
InChIKey: WLCJNPFHCIGKND-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-LSD from human sigma1 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 423.35, ALogP 7.38, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1F)Nc1ccn(-c2ccccc2)n1
InChIKey: PFUOHDUVWPJTIF-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.32, ALogP 3.19, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): N#CCCN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(-c2cssc2=S)cc1
InChIKey: GXKNLZFRRKFQCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 429.2 nM (pChEMBL 6.369999885559082)
Descriptors: MW 489.67, ALogP 4.45, HBA 7, HBD 1, PSA 104.26, QED 0.37
Compound (SMILES): CC(C)N1C(=O)C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)COC12C=CC(=O)C=C2
InChIKey: QXOSRUUNCVVKGD-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 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 447.38, ALogP 4.54, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): CCN(c1cc(-c2cnc(N3CCN(C)CC3)nc2)cc2c(NCc3c(C)cc(C)[nH]c3=O)nccc12)[C@H]1CC[C@H](N(C)C)CC1
InChIKey: LDQFRHVZVMAXPN-OGESRWMOSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 623.85, ALogP 5.06, HBA 9, HBD 2, PSA 96.52, QED 0.27
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3cccc(F)c3)cs2)cc1O
InChIKey: XNSFUJDVVODLHY-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 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 389.43, ALogP 4.16, HBA 5, HBD 4, PSA 94.48, QED 0.5
Compound (SMILES): CC(C)[C@@H]1CN(c2nc(Nc3cc(C(C)(C)C)[nH]n3)c3cc[nH]c3n2)CCN1
InChIKey: HNOLTAKAPDKZRY-AWEZNQCLSA-N
Target: Spastin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBP0
Assay: Inhibition of human Spastin in presence of ATP
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 382.52, ALogP 3.16, HBA 6, HBD 4, PSA 97.55, QED 0.55
Compound (SMILES): CN(C)CCCNCc1ccc2cc3c(ccc4nc5ccc(CNCCCN(C)C)cc5cc43)cc2c1
InChIKey: SMDARYIOFSTRKL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant CDK2/cyclinA (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric kinase assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 507.73, ALogP 5.78, HBA 5, HBD 2, PSA 43.43, QED 0.13
Compound (SMILES): COc1ccc(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NTPRCINSCCSMDO-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.91, ALogP 4.3, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): Cc1ccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: UJQWOFFGNHVFHG-IZZDOVSWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 358.36, ALogP 5.78, HBA 3, HBD 1, PSA 38.06, QED 0.63
Compound (SMILES): N#Cc1ccc(CCc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIKey: KYIGSCSIVGCTIB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 241.25, ALogP 0.72, HBA 3, HBD 2, PSA 89.51, QED 0.78
Compound (SMILES): Cc1nc(-c2cnc(NC3CCOCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: MUDZWVCKAOGYGL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.51, ALogP 3.32, HBA 9, HBD 2, PSA 119.84, QED 0.45
Compound (SMILES): C#CCCC1(CCN2CC[C@@H](Oc3cccc(-c4nc5c([nH]4)C(=O)c4ccccc4C5=O)c3)C2)N=N1
InChIKey: MJLQLWIKDCFNOO-HXUWFJFHSA-N
Target: Ubiquitin thioesterase OTUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FW1
Assay: Inhibition of N-terminal His-6 tagged OTUB1 (40 to 271 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Ub-Rho measured after 0.5 to 3 hrs by fluorescence based Plate reader method
Measurement: IC50 = 6119 nM (pChEMBL 5.210000038146973)
Descriptors: MW 479.54, ALogP 4.27, HBA 7, HBD 1, PSA 100.01, QED 0.38
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2cccc(F)c2)CC1
InChIKey: IWADIHXXSUTCSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.33, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)c(F)c2)c1OC
InChIKey: DUJZUWWBMPOEDQ-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 575.6, ALogP 3.56, HBA 8, HBD 4, PSA 154.65, QED 0.3
Compound (SMILES): CCCC(=O)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: HKNPKFPQCSRMQU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 382.52, ALogP 4.66, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(OCc3c(Cl)cncc3Cl)cc12
InChIKey: BTXYZLVEXOTMLW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 454.32, ALogP 5.71, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): CON(C)C(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
InChIKey: MMMYYLJYVUDQMH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 485.35
Compound (SMILES): N#C/C(=C/c1ccc(-c2ccc(C(=O)O)cc2)s1)c1nc2cc(Cl)ccc2[nH]1
InChIKey: KCRGBCOERUHZLY-ZROIWOOFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2bNS3 pro
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 405.87, ALogP 5.71, HBA 4, HBD 2, PSA 89.77, QED 0.43
Compound (SMILES): N#Cc1ccc(CNc2nc3cc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)ccc3o2)cc1
InChIKey: PNBXKPXMMUWJRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 498.55, ALogP 2.84, HBA 11, HBD 1, PSA 125.46, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21
InChIKey: NQQZNGNJDGGCFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.44, ALogP 3.23, HBA 5, HBD 1, PSA 54.34, QED 0.74
Compound (SMILES): N#Cc1ccc(SCc2c[nH]c(=O)c(=O)[nH]2)cc1Cl
InChIKey: WVDABMRVUVJJDL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 293.74, ALogP 1.88, HBA 4, HBD 2, PSA 89.51, QED 0.67