lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: DBHGPHSNNKSOMZ-WAUSKZQCSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 394.41, ALogP -1.05, HBA 11, HBD 3, PSA 168.47, QED 0.53
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCCCC5)c4c3)nnc21
InChIKey: HXOXYJAXXXZKCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 414.51, ALogP 4.52, HBA 7, HBD 1, PSA 67.58, QED 0.53
Compound (SMILES): Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4I)c(F)c3)c2c(=O)n1-c1ccc(F)cc1
InChIKey: YPAMIZOFVIMUOZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 102.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 597.36, ALogP 6.09, HBA 7, HBD 2, PSA 95.06, QED 0.24
Compound (SMILES): SC(C[SeH])COCc1ccccc1
InChIKey: DQLOINPYAUHFCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 261.25
Compound (SMILES): O=C1NS(=O)(=O)c2cccc3c2N1CC3
InChIKey: MIKKSTQXSZURNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3894 nM (pChEMBL 5.409999847412109)
Descriptors: MW 224.24, ALogP 0.46, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2nc(C(=O)O)co2)cc1
InChIKey: SCZCTYREODBPFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expressed in baculovirus infected sf9 insect cells by microscale thermophoresis assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 484.45, ALogP 1.68, HBA 11, HBD 5, PSA 221.35, QED 0.26
Compound (SMILES): CC(C)N1Cc2cc(c(F)cc2F)OCCCNC(=O)c2cnn3ccc1nc23
InChIKey: QGGXHLDONRQJQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9.67 nM (pChEMBL 8.020000457763672)
Descriptors: MW 401.42, ALogP 2.93, HBA 6, HBD 1, PSA 71.76, QED 0.68
Compound (SMILES): Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)c(F)c4)no3)cc12
InChIKey: WGPGONBALWALNL-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 352.32, ALogP 4.6, HBA 5, HBD 1, PSA 89.36, QED 0.58
Compound (SMILES): Cc1cc2c(cc1-c1cc3cc(C(=O)O)c(=O)oc3cc1O)C(C)(C)CCC2(C)C
InChIKey: UYPOSIGCFZMVDD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of 9-cis-[11,12-3H]-retinoic acid from human RXRalpha LBD incubated for overnight by scintillation counting method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 406.48, ALogP 5.52, HBA 4, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: YIUSVSPYCXFTHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 619.62, ALogP 7.05, HBA 6, HBD 1, PSA 86.35, QED 0.16
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)cc1Cl
InChIKey: WRIADDAXKNZKFW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.95, ALogP 5.67, HBA 5, HBD 2, PSA 77.41, QED 0.37
Compound (SMILES): O=C(NO)[C@H]1[C@H](O)[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCSCC3)cc2)cc1
InChIKey: NGRVZPMILRJIBG-DNVJHFABSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.57, ALogP 0.69, HBA 7, HBD 4, PSA 113.34, QED 0.29
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C)o2)C2=C(CCCC2=O)N1
InChIKey: YBENFJDXFJLIHT-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.46, ALogP 4.5, HBA 4, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): Nc1nc(NCc2ccc(Oc3ccccc3)cc2)nc(-c2c(F)cccc2CO)n1
InChIKey: KKHDNAZPEMYUNO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in HTLA cells assessed as stimulation of beta-arrestin recruitment incubated for 16 to 20 hrs by bright-glo luminescence assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 417.44, ALogP 4.16, HBA 7, HBD 3, PSA 106.18, QED 0.41
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NN(CCCO)CCCO)cc1.O=C(O)C(F)(F)F
InChIKey: PAERSDSKZHRDHY-UEIGIMKUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.61, ALogP 2.92, HBA 5, HBD 5, PSA 100.62, QED 0.14
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCOc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O
InChIKey: HJJWXJOEMIIGPP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 424.29, ALogP 1.64, HBA 8, HBD 0, PSA 74.29, QED 0.64
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCc1ncccn1
InChIKey: CEVAEZHECHOOBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: ThermoFluor Assay: ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (Pantoliano, M. W., Petrella, E. C., Kwasnoski, J. D., Lobanov, V. S., Myslik, J., Graf, E., Carver, T., Asel, E., Springer, B. A., Lane, P., and Salemme, F. R. (2001) High-density miniaturized thermal shift assays as a general strategy for drug discovery. J Biomol Screen 6, 429-40, and Matulis, D., Kranz, J. K., Salemme, F. R., and Todd, M. J. (2005) Thermodynamic stability of carbonic anhydrase: measurements of binding affinity and stoichiometry using ThermoFluor. Biochemistry 44, 5258-66). This approach is applicable to a wide variety of systems, and rigorous in theoretical interpretation through quantitation of equilibrium binding constants (KD).In a ThermoFluor experiment where protein stability is monitored as the temperature is steadily increased, an equilibrium binding ligand causes the midpoint of an unfolding transition (Tm) to occur at a higher temperature. The shift in the melting point described as a ΔTm is proportional to the concentration and affinity of the ligand. The compound potency may be compared as a rank order of either ΔTm values at a single compound concentration or in terms of KD values, estimated from concentration response curves.
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 517.98, ALogP 3.69, HBA 10, HBD 1, PSA 120.96, QED 0.34
Compound (SMILES): O=C(CCc1ccccc1)c1ccc2ccccc2c1O
InChIKey: IEJLFNSOJSFHJF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in supersomes using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.33, ALogP 4.36, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CCC(=O)Nc1ccc(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c(OC)c1
InChIKey: KAXUPURMNRNUOG-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 60 mins by [gamma-32P]-ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 3.9, HBA 7, HBD 5, PSA 147.05, QED 0.28
Compound (SMILES): O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncc1)c2=O
InChIKey: WHDVHWQDQBHJEN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Competitive inhibition of recombinant His-tagged MNK2 (unknown origin) using eIF4E derived peptide as substrate at concentration of Km/10 in presence of ATP by ADP-Glo assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 344.8, ALogP 3, HBA 5, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1
InChIKey: NPVIZNDIVDZUQT-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.56, ALogP 4.19, HBA 9, HBD 2, PSA 110.51, QED 0.31
Compound (SMILES): CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: VIYVSEMGWXQRLD-OCEACIFDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-tagged human PPARgamma LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 404.47, ALogP 5.97, HBA 5, HBD 1, PSA 80.48, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(NCc2ccccc2)c2ccccc2)cc1
InChIKey: CCVHSBIZPZQCRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 643.9 nM (pChEMBL 6.190000057220459)
Descriptors: MW 402.41, ALogP 3.02, HBA 4, HBD 2, PSA 98.49, QED 0.59
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BACAQJKHRNQEMX-SYRZTMEOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 2873.44
Compound (SMILES): Cn1c(Oc2ccc(-c3cccc(C#N)c3)cc2)cc(=O)n(O)c1=O
InChIKey: VFLGBJJUYMXJRP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.32, ALogP 2.12, HBA 7, HBD 1, PSA 97.25, QED 0.74
Compound (SMILES): COc1ccc([C@@H]2c3ccsc3CCN2C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: VPDBRKAZMIEIGB-HXUWFJFHSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30730
Assay: Antagonist activity at luteinizing hormone receptor in mouse MLTC-1 cells assessed as reduction in agonist-induced cAMP production preincubated for 30 mins followed by agonist solution addition and measured after 30 mins by cell based TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.36, ALogP 6.24, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Clc1cccc(N2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIKey: UKEMOHAXNWAKHC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 521.5, ALogP 5.76, HBA 6, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): O=C(NCc1ncc(F)cc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: DXSOTZLJJOKYBM-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.47, ALogP 2.95, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc3nc[nH]c(=O)c3c(NC[C@H]3CCCNC3)n2)cc1
InChIKey: LHOLZQIYHWNEJC-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human B cells assessed as suppression of anti-IgM-induced CD69 surface expression preincubated for 30 mins followed by anti-IgM addition measured after 3.5 hrs by flow cytometric analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.44, ALogP 2.71, HBA 5, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1
InChIKey: BQFXWLYPYJMHKI-PQQNNWGCSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin 1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 686.94, ALogP 6.45, HBA 6, HBD 3, PSA 111.21, QED 0.13
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(C2Cc4ccccc4C2)C3)n(C)c1=O
InChIKey: KVNZJVQHZJHQBC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 351.41, ALogP 0.42, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)c1
InChIKey: NMKFFXKUGSEUSG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): O=S(=O)(N[C@@H]1C=C[C@@H](O)[C@@H](CO)O1)c1ccc(O)cc1
InChIKey: KAFRAVCUIRHYFC-UTUOFQBUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.32, ALogP -0.7, HBA 6, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c5ccccc5c4=O)cc3)c2cc1OC
InChIKey: WFDAQNSWGDXBKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 509.56, ALogP 6.19, HBA 7, HBD 1, PSA 91.68, QED 0.28
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cc(C)cs1)[C@H](CC)C(=O)N2C
InChIKey: RKWOVOVDWBRGQO-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using Ser/Thr 16 as substrate after 60 mins by Z-LYTE activity assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 534.73, ALogP 5.56, HBA 8, HBD 1, PSA 73.83, QED 0.41
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3nc(-c4ccccc4)sc3n2)c1
InChIKey: BISZHCYIUNSQHR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 329.39, ALogP 3.87, HBA 6, HBD 1, PSA 88.48, QED 0.6
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)c1ccncc1
InChIKey: RLYSBDKKQFJXQY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 277.33, ALogP 2.97, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CSc1ccc(/C=C/c2nc(NCCN(C)C)c3cc(Cl)ccc3n2)cc1
InChIKey: QBPZRWJZBORVNU-IZZDOVSWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.96, ALogP 5.15, HBA 5, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)ccc2Br)C1
InChIKey: XHAYAQCABOVSNX-YUNKPMOVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 513.41, ALogP 2.14, HBA 5, HBD 2, PSA 115.89, QED 0.57
Compound (SMILES): Cc1cnc(Nc2cc(F)c(N3CCOCC3)c(F)c2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: LJACZUSJYLWSLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells assessed as reduction in GM-CSF-induced cell proliferation
Measurement: IC50 = 586.1 nM (pChEMBL 6.230000019073486)
Descriptors: MW 494.5, ALogP 3.7, HBA 8, HBD 1, PSA 107.52, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1
InChIKey: CVZQWBYELVPVGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 495.47, ALogP 2.09, HBA 7, HBD 3, PSA 173.17, QED 0.44
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2sc(-c3ccccc3)nc12)c1ccco1
InChIKey: GBYJVTLDXRUYNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 398.45, ALogP 5.27, HBA 6, HBD 1, PSA 80.91, QED 0.45
Compound (SMILES): Cc1cc2nc3c(nc2cc1C)-c1ccccc1/C3=N/O
InChIKey: NERJSNYOGGKVRR-SILNSSARSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to human partial length JNK3 (V28 to Q422 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 275.31, ALogP 3.45, HBA 4, HBD 1, PSA 58.37, QED 0.39
Compound (SMILES): C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+]
InChIKey: JHBJAJWTPWXGJI-JZWSQSCTSA-K
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma production pretreated for 240 mins followed by HMBPP-treated Vgamma9Vdelta2 T cells addition and measured after 20 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.09, ALogP 0.15, HBA 5, HBD 4, PSA 133.52, QED 0.39
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](NCC(F)(F)F)CC1
InChIKey: QHOGQRUUXZIZIW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of recombinant human PIM3 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 529.54, ALogP 4.17, HBA 8, HBD 3, PSA 101.1, QED 0.41
Compound (SMILES): Cc1cc2nc(C(C)C)[nH]c2cc1-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2ccc(-c3nnc(C(F)(F)C(F)(F)C(=O)O)[nH]3)cc2)cc1
InChIKey: DNNZYGQJIKJSHH-NEEWURRISA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein preincubated for 15 mins followed by H-Pro-Phe-Arg-AMC substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 762.81, ALogP 6.69, HBA 7, HBD 6, PSA 191.77, QED 0.07
Compound (SMILES): COc1ccc(-c2cc3cc(OC)ccc3nc2Nc2ccc(NC(=O)CN3CCN(C)CC3)cc2)cc1
InChIKey: JGEOHQTUDWEXGS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 511.63, ALogP 4.85, HBA 7, HBD 2, PSA 78.96, QED 0.35
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCC4CC4)c(CN)c3)ccc12
InChIKey: YJCSKOOAQMAARS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 333.44, ALogP 4.04, HBA 4, HBD 2, PSA 74.16, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCc1ccc(F)cc1
InChIKey: KQJURHRLSCALQG-AWCRTANDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 purified from human HCT116 cells using Suc-LLVY-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 626.77, ALogP 4.41, HBA 6, HBD 4, PSA 142.7, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: OPNKQHQUGQXDBT-DDFJWNRVSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin) using Ac-QRFRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 3651.13
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)Nc3ccc4oc(-c5ccc(NS(=O)(=O)c6ccc(Cl)s6)cc5)nc4c3)ccc2o1
InChIKey: NHPLRCYNHIREII-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 614.08, ALogP 5.92, HBA 9, HBD 2, PSA 148.58, QED 0.21
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1CC1CC1
InChIKey: IUYLNMPIDQAYSG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298 residues)/cyclin A2 (1 to 432 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 518.62, ALogP 4.55, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): CCCNc1ccc([C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: KSLIUMDZRODUJT-SROIDHQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 514.71, ALogP 5.91, HBA 5, HBD 1, PSA 42.96, QED 0.47
Compound (SMILES): COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIKey: IRCRYEWFLUGQSN-LOSJGSFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition TRKA (unknown origin) by cell based assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 499.62, ALogP 3.82, HBA 7, HBD 2, PSA 89.24, QED 0.38
Compound (SMILES): COc1ccc2c(=O)c(O)c(-c3ccc4c(c3)OCO4)oc2c1
InChIKey: SEAPXDZUEOJLLG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human microsomal CYP2D6 expressed in baculovirus infected BTI-TN-5B1-4 cell microsomes using CYP/Luciferin as substrate pre-incubated for 30 mins followed by NADPH regeneration mixture addition and measured after 30 mins by Promega P450-Glo assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.28, ALogP 2.9, HBA 6, HBD 1, PSA 78.13, QED 0.78
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)N1CCC(N2CCCCC2)CC1
InChIKey: ZYXSTFDPOVVQDO-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 343.43, ALogP 2.07, HBA 5, HBD 0, PSA 58.69, QED 0.86
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(CO)c4)CC3)cc2oc1=O
InChIKey: AKHUHXLIAAFKEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 4.19, HBA 5, HBD 1, PSA 62.91, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)cc1OC
InChIKey: MSOXNRHEAAYSSF-UJMIPNDGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa LecB
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 383.4, ALogP -0.71, HBA 8, HBD 4, PSA 126.71, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HNLLUACTCLYMSR-OBNYEPLPSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 5.684 nM (pChEMBL 8.239999771118164)
Descriptors: MW 3646.07
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc12
InChIKey: BDRVALSHHRCTMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.75, ALogP 5.42, HBA 3, HBD 2, PSA 71.34, QED 0.57
Compound (SMILES): C=CC(=O)N(C)CC/C=C/c1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2)c1C
InChIKey: NHUDINRYRMHHLR-FNORWQNLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by anti-IgM antibody/IL4 stimulation and measured after 16 hrs by flow cytometry
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 499.59, ALogP 5.35, HBA 5, HBD 2, PSA 101.21, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: DSTIFCWWLQRNDR-LYWYLKPJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 3717.46
Compound (SMILES): c1ccc2c(N3CCCC3)c3c(nc2c1)CCCC3
InChIKey: MPPAGJFGXFSONE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 252.36, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1
InChIKey: JIEZXRHKELJUHK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): Cc1cc(=O)c2c(=O)oc3c4ccccc4oc(=O)c3c2o1
InChIKey: GPUIWGGAKULTMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of subunit exchanging activity of His and Flag-tagged HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells after 2.5 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.23, ALogP 2.31, HBA 6, HBD 0, PSA 90.63, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3CCC[C@@H]3CCCC[C@H]32)cc1
InChIKey: YGQJVBDEUZWGOV-LAUBAEHRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using fluorogenic HDAC substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 432.49, ALogP 5.73, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: JSVQMWDVJKCFFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 384.43, ALogP 2.26, HBA 6, HBD 0, PSA 60.47, QED 0.76
Compound (SMILES): c1ccc(COc2cccc(-c3cn([C@@H]4CN5CCC4CC5)nn3)c2)cc1
InChIKey: VJEPFPRUUZASOL-JOCHJYFZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR transfected in human SH-SY5Y cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 360.46, ALogP 3.79, HBA 5, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2n1)c1ccc(Cl)c(F)c1
InChIKey: XBJFQWTUKHEYQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat liver MAO-B using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2ccc3[nH]ncc3c2)C1=O
InChIKey: RNEDPFDUMWDQHL-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as reduction in viability incubated for 3 days by CyQUANT Direct Cell proliferation assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 386.36, ALogP 1.63, HBA 4, HBD 3, PSA 98.32, QED 0.59
Compound (SMILES): COc1ccc(/C=C(\C(C)=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BNJYMFAWZKZPKJ-GZTJUZNOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 608.5 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.42, ALogP 1.95, HBA 5, HBD 2, PSA 115.56, QED 0.46
Compound (SMILES): CC[C@@H]1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3c21
InChIKey: OOFWPMVWFVUFGQ-SUEHMJIZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2b assessed as decrease in viral replication
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 845.01, ALogP 8.36, HBA 9, HBD 4, PSA 183.87, QED 0.1
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2nc(Nc3ccccc3C(N)=O)c3cc[nH]c3n2)c1
InChIKey: CCBRJMCGHRTXRT-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 60 mins by [gamma-32P]-ATP assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 443.47, ALogP 3.68, HBA 7, HBD 5, PSA 147.05, QED 0.26
Compound (SMILES): CCn1c(=O)[nH]c2cccc(Oc3cc(Cl)cc(C#N)c3)c21
InChIKey: ZLJGSFPZOYZMEF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188C mutant in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 313.74, ALogP 3.67, HBA 4, HBD 1, PSA 70.81, QED 0.8
Compound (SMILES): C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c1
InChIKey: RWGLOYVKHMTDFT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: Agonist activity at rat KCNQ2 expressed in CHOK1 cells by whole cell patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.56, ALogP 6.16, HBA 5, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): COCCSC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: JTCRCMIBIBLUOK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 262.33, ALogP 2.72, HBA 4, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): COc1ncc(-c2cc(OCC3(C)COC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CPUXOJVJEJZOSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His-tagged full-length p120gamma expressed in Sf9 insect cells using PIP2 as substrate by ADP-glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 542.56, ALogP 4.5, HBA 8, HBD 1, PSA 112.53, QED 0.35
Compound (SMILES): O=C(NCc1ccccc1-n1cccn1)c1cc(-c2ccccc2O)n[nH]1
InChIKey: HXDBVTPEDLUQKF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDK3 (unknown origin) using PDC E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 359.39, ALogP 2.9, HBA 5, HBD 3, PSA 95.83, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NC1CCCC1
InChIKey: WKUCHBGDOUVQPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.4, ALogP 3.79, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4cc(F)ccc4[nH]3)cc1)C2=O
InChIKey: WQVWSKPWEYNALT-MTJSOVHGSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 470.46, ALogP 3.39, HBA 5, HBD 3, PSA 127.17, QED 0.37
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2)SC1=S
InChIKey: XQJGKPVVZNMHLF-ULPWCQAASA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant GST-tagged CDC25B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 633.58, ALogP 8.1, HBA 5, HBD 2, PSA 82.63, QED 0.13
Compound (SMILES): CCc1sc2ncnc(N[C@@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: IAYHNWPUEMDPER-QHCPKHFHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 513.59, ALogP 6.96, HBA 6, HBD 2, PSA 84.34, QED 0.22
Compound (SMILES): COc1ccc(-c2coc3cc(OCCNC4CCCCC4)ccc3c2=O)cc1
InChIKey: APLCUZRFHQDBEX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse plasma BuChE using S-butyrylacetylthiocholine iodide as substrate measured after 30 mins by Ellman's method relative to control
Measurement: IC50 = 21590 nM (pChEMBL 4.670000076293945)
Descriptors: MW 393.48, ALogP 4.77, HBA 5, HBD 1, PSA 60.7, QED 0.59
Compound (SMILES): CC1(C)OC(=O)Nc2cccc(Oc3cc(Cl)cc(C#N)c3)c21
InChIKey: SDQJBFCZZXWMLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 328.76, ALogP 4.8, HBA 4, HBD 1, PSA 71.35, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: SISHAJDVGITTOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant full length human carbonic anhydrase-7 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 359.45, ALogP 1.29, HBA 4, HBD 1, PSA 83.71, QED 0.89
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: CHNSDJOKVUZBQF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 317.78, ALogP 2.37, HBA 5, HBD 2, PSA 89.07, QED 0.78
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CCCN(Cc3c(F)cccc3Cl)CC2)C1
InChIKey: LUFGRXSXJCXLMP-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 379.87, ALogP 2.25, HBA 4, HBD 1, PSA 62.61, QED 0.82
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5ccnc(NC6CCC6)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
InChIKey: JMFFJZHRARAACU-ORAYPTAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 499.02, ALogP 2.67, HBA 9, HBD 3, PSA 126.98, QED 0.5
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1)Nc1ccc(C(=O)NO)cc1
InChIKey: DARFUQJSJROALF-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) using Ac-LeuGlyLys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 506.95, ALogP 4.22, HBA 5, HBD 3, PSA 119.05, QED 0.24
Compound (SMILES): O=C(O)CC1CCN(c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: VXOYCLUBPHEOMS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.93, ALogP 5.03, HBA 5, HBD 2, PSA 95, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: OTRFKUGVIUBCQA-IMOQCWNESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 3592.02