lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(-c2ccccc2C(C)C)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: LPXDZTQBVWBVLC-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 507.58, ALogP 6.21, HBA 4, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): O=C(NC[C@@H](O)CO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIKey: MHMOPXOQPJITSW-LJQANCHMSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 489.47, ALogP 3.61, HBA 5, HBD 3, PSA 85.69, QED 0.44
Compound (SMILES): CCC(C)(NC(=O)c1cc(F)cc2cc(-c3ccc(C(F)(F)F)cc3)oc12)C(=O)O
InChIKey: LQSAUYPHLSGPKB-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 423.36, ALogP 5.24, HBA 3, HBD 2, PSA 79.54, QED 0.55
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: YUOIOAHDJBTFGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.36, ALogP 4.97, HBA 5, HBD 3, PSA 88.17, QED 0.56
Compound (SMILES): COc1cc(-c2cccc3nc(-c4ccco4)oc23)cc(OC)c1OC
InChIKey: DCCIAMHJSFZSAF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4 CAT (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 351.36, ALogP 4.78, HBA 6, HBD 0, PSA 66.86, QED 0.52
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4nccs4)cc3)ncnc2c1
InChIKey: YGJHCVYSLKGIDZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.5, ALogP 4.27, HBA 7, HBD 2, PSA 92.27, QED 0.48
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ORJHCCXQMOTJLU-IHZBLBIESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 754.9, ALogP 0.08, HBA 7, HBD 12, PSA 299.08, QED 0.03
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2c(F)cccc2o1
InChIKey: HSYJHVNQOBGYFY-ZDUSSCGKSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 469.21, ALogP 3.31, HBA 4, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): CCCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: UXGQEXSGAOPFPJ-LIMIJEPZSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 4816 nM (pChEMBL 5.320000171661377)
Descriptors: MW 404.56, ALogP 3.97, HBA 5, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(ccc(F)c2F)OCCC(C)c2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: PKUYYPZYMNBWRW-HUSUDBNBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C/C51S/C80L/C118S mutant (unknown origin) pretreated for 60 mins followed by recombinant SOS addition by SOS-catalyzed nucleotide exchange-based TR-FRET analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 632.69, ALogP 5.88, HBA 8, HBD 0, PSA 93.45, QED 0.26
Compound (SMILES): Nc1cc(C2CCNC3CCC(CC3)COc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: CPXJLLGWDVECQS-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 458.57, ALogP 3.24, HBA 8, HBD 3, PSA 119.56, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ncccc1F)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: HWDWPCNSQZWWSQ-UZLBHIALSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 545.51, ALogP 5.1, HBA 5, HBD 1, PSA 71.53, QED 0.42
Compound (SMILES): c1ccc2oc(C3CCNCC3)cc2c1
InChIKey: PWGXETSPNUBPGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 61180 nM (pChEMBL 4.210000038146973)
Descriptors: MW 201.27, ALogP 2.9, HBA 2, HBD 1, PSA 25.17, QED 0.77
Compound (SMILES): O=C(O)c1cccc(CNc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: DSIILFILWHUZHP-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 329.7, ALogP 4.67, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): O=C(CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12)NCc1ccccc1
InChIKey: GQFKFUJZZLVDEV-QFIPXVFZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 501.54, ALogP 0.96, HBA 6, HBD 3, PSA 137.57, QED 0.37
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
InChIKey: PSTOSUNGTQJNJH-DKXQDJALSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 517.68, ALogP 3.91, HBA 8, HBD 2, PSA 95.39, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc3occ(CN4CCC[C@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: MQEXBLBDOHQHHG-DEOSSOPVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.54, ALogP 5.87, HBA 4, HBD 1, PSA 66.19, QED 0.45
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3ccc-2cc13
InChIKey: VWNVCKQEAMDLCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 527.57, ALogP 3.11, HBA 9, HBD 2, PSA 140.99, QED 0.34
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(CC3)OCC(c3c(-c5c(Cl)cccc5Cl)noc3C3CC3)O4)sc2c1
InChIKey: YAQKEYXGXVYKFQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 1359 nM (pChEMBL 5.869999885559082)
Descriptors: MW 590.46, ALogP 7.06, HBA 8, HBD 1, PSA 97.92, QED 0.26
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(Cl)c2)ccn1
InChIKey: NCYIMXKJOIXFNK-NRFANRHFSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 464.93, ALogP 3.78, HBA 4, HBD 2, PSA 74.33, QED 0.6
Compound (SMILES): C[C@H]1CN(C(=O)CCC2(c3ccccn3)NC(=O)NC2=O)CCN1c1cc(Cl)cc(Cl)c1
InChIKey: SYFMYEKYZWQZLV-XLEXHMCLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of human recombinant ADAMTS-1 (AA253 to 734) assessed as cleavage of fluorescent substrate using 5(6)-fluorescein-NH-AELQGRPISIAK-5(6)-TAMRA as substrate incubated for 120 mins by biochemical assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 476.36, ALogP 2.94, HBA 5, HBD 2, PSA 94.64, QED 0.65
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCC(=O)Nc4cn[nH]c4)c3C(C1)C2
InChIKey: KQBINWYKLBXRPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 506.09, ALogP 7.39, HBA 4, HBD 3, PSA 82.7, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ccccc3c2N2CCC(N)CC2)c1
InChIKey: PXMFLCMJLHVWNN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 331.46, ALogP 4.45, HBA 3, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): N#CCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O
InChIKey: GXHSEYWYHGZDGJ-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 289.73, ALogP 1.62, HBA 6, HBD 2, PSA 96.73, QED 0.89
Compound (SMILES): O=C(NC(Cn1ccnc1)C(=O)c1cccc(F)c1)c1ccc(-c2ccc(Cl)cc2)s1
InChIKey: WVRDOEKNDRFGQZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver Microsome using phenacetin preincubated for 10 mins followed by NADPH addition and further incubated for 10 mins as substrate by LC-MS/MS analysis
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 453.93, ALogP 5.09, HBA 5, HBD 1, PSA 63.99, QED 0.4
Compound (SMILES): O=C1CCc2ccc(OCCCCNCC3CC3c3cccc4ccccc34)cc2N1
InChIKey: DZIJHQWKYKVRCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 299.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.55, ALogP 5.28, HBA 3, HBD 2, PSA 50.36, QED 0.47
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: YZRKLLYZJJPVLG-AXXKPAGNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Partial agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 737.91, ALogP 1.61, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1cccnc1
InChIKey: KGDHWIZCUKKOHW-MRXNPFEDSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 313.4, ALogP 3.07, HBA 4, HBD 2, PSA 77.24, QED 0.86
Compound (SMILES): FC(F)(F)c1ccc(OCc2ccc(-c3nnn[nH]3)cc2)c(Cl)c1
InChIKey: DPBCUCDGAYSPRM-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.72, ALogP 4.12, HBA 4, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): NCc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: QHUBSOVUZAMSRY-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 440.55, ALogP 4.91, HBA 6, HBD 2, PSA 86.2, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: GUHDQOLMPGEKMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in TNF-alpha-induced HEK293 cells by NF-kappaB reporter assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 293.33, ALogP 3.8, HBA 4, HBD 1, PSA 68.06, QED 0.57
Compound (SMILES): C[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1ccccc1
InChIKey: RVYQNGRWJSISOS-PVCZSOGJSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 370.45, ALogP 1.49, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(O)CCNCC1
InChIKey: WPYBKGAGWDLLGV-SGIRGMQISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 640.59, ALogP 4.74, HBA 5, HBD 3, PSA 95.5, QED 0.32
Compound (SMILES): CCn1c(SCc2ccc(C(=O)NO)cc2)nnc1-c1ccncc1
InChIKey: TXXUSBGSTRTBJM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 30390 nM (pChEMBL 4.519999980926514)
Descriptors: MW 355.42, ALogP 2.77, HBA 7, HBD 2, PSA 92.93, QED 0.4
Compound (SMILES): c1ccc(CNc2nc(Nc3nccs3)nc3ccccc23)cc1
InChIKey: LKAMDFVLYPZGKQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.42, ALogP 4.44, HBA 6, HBD 2, PSA 62.73, QED 0.57
Compound (SMILES): CC[C@@]1(O)CCc2ccc(-n3c4nc(Nc5ccc(N6CCN(C)CC6)cc5)ncc4c(=O)n3CC=C(F)F)nc21
InChIKey: WTSKRAIYVSDBKU-GDLZYMKVSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 562.63, ALogP 3.8, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cccc2c1CCN2c1cc(Cc2ccc3occc3c2)ccn1
InChIKey: DQNQVHLSBZMTDK-QFIPXVFZSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 452.51, ALogP 3.73, HBA 5, HBD 2, PSA 87.47, QED 0.48
Compound (SMILES): O=C(O)c1cccc(COc2ccccc2C(F)F)c1
InChIKey: IUQMUUSMIQDMKC-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 278.25, ALogP 3.9, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)O)cc3)c2C)c1
InChIKey: LOLUDJOTGOAFSI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 417.49, ALogP 2.65, HBA 8, HBD 1, PSA 103.54, QED 0.66
Compound (SMILES): Oc1cccc(-c2cnc3[nH]nc(-c4cccc(O)c4)c3c2)c1
InChIKey: TYVKILZNVZGMIM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 303.32, ALogP 3.7, HBA 4, HBD 3, PSA 82.03, QED 0.53
Compound (SMILES): COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(SC)cc2)ccc1O
InChIKey: GCBABDNEHNSTQA-LMSSTIIKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 600.8, ALogP 4.49, HBA 7, HBD 3, PSA 116.17, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCCCCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: GRRBHLUBSJAWQE-GZNUUUAQSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 414.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 569.74, ALogP 3.72, HBA 6, HBD 2, PSA 117.34, QED 0.5
Compound (SMILES): CC(C)C(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: KPVOMFSRGWGDAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 390.51, ALogP 4.61, HBA 6, HBD 0, PSA 52.71, QED 0.37
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)ccc1O
InChIKey: BDSQEOVTDXHPCA-SOFGYWHQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 14620 nM (pChEMBL 4.829999923706055)
Descriptors: MW 397.43, ALogP 2.67, HBA 6, HBD 1, PSA 96.15, QED 0.46
Compound (SMILES): Cc1ccc(Cn2c(O)nc3c(Cl)nc(N)nc32)c(F)c1
InChIKey: HVPWZMMRXNRODN-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 307.72, ALogP 2.26, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: GRKJNQDNEQDBTR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.34, ALogP 0.89, HBA 5, HBD 2, PSA 121.65, QED 0.36
Compound (SMILES): Cc1ccccc1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)cc1
InChIKey: HVRASXRMCOQSPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 395.47, ALogP 5, HBA 6, HBD 0, PSA 59.46, QED 0.42
Compound (SMILES): COc1nc(C2=NOCC(c3cccc(C4CC4)c3)N2)ccc1-n1cnc(C)c1
InChIKey: RTEGCCBVRYFTAS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.46, ALogP 3.48, HBA 7, HBD 1, PSA 73.56, QED 0.72
Compound (SMILES): Cn1cnc2ncn(Cc3nn(C[C@H](F)c4ccc(Cl)cc4)c(=O)o3)c(=O)c21
InChIKey: RSSHXKVUURRAKX-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay: The IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 20 minutes at room temperature prior to adding agonist. Following this incubation, about an EC50 concentration of cinnamaldehyde (75 uM for human TRPA1 and 45 uM for rat TRPA1) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.79, ALogP 1.69, HBA 9, HBD 0, PSA 100.74, QED 0.5
Compound (SMILES): Cc1nn(C)cc1-c1cc(Oc2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)ccn1
InChIKey: QRIOVZMHLRYSIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 572.57, ALogP 5.01, HBA 9, HBD 1, PSA 113.04, QED 0.29
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5ccc(Cl)cc5)s4)cnc3c2)cn1
InChIKey: LBLFDFHMBOQSLV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.9, ALogP 5.78, HBA 5, HBD 0, PSA 35.12, QED 0.39
Compound (SMILES): CCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1OC
InChIKey: SYVZGOFSSNTPEM-QGOAFFKASA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation by T-fluorescence assay relative to control
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 488.63, ALogP 5.65, HBA 6, HBD 1, PSA 62.24, QED 0.19
Compound (SMILES): COc1cc(CN2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc(OC)c1
InChIKey: ORNADEHMGKTUNU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 518.57, ALogP 3.91, HBA 9, HBD 3, PSA 115.84, QED 0.33
Compound (SMILES): CCNC(=O)c1cc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2C)cnc1N
InChIKey: XMXNMDQZYHHSSJ-HXUWFJFHSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.45, ALogP 3.34, HBA 5, HBD 4, PSA 117.34, QED 0.47
Compound (SMILES): Cc1nccc(N2c3ccc(C4(NC(=O)c5ccc(F)cc5)CC4)cc3[C@H]3CC[C@H]32)n1
InChIKey: VCLZBRMKJHVJPG-TZIWHRDSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 414.48, ALogP 4.74, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): CNC(=O)C1=C(c2ccc(C)cc2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIKey: ODHOEYOHFTVHML-QHCPKHFHSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 514.47, ALogP 5.19, HBA 3, HBD 2, PSA 67.43, QED 0.3
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)n1ccc2cccnc21
InChIKey: NQSXZLWQGVGLCR-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.33, ALogP 1.98, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)c(F)c2)c1
InChIKey: SOWCKSFTEBGDNX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 314.23, ALogP 4.12, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCC[C@@H]1CN([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C(=N)N1CC1CCC(C(C)(C)C)CC1
InChIKey: ILJUOCVHINDNPZ-DZGSVNIASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 605.96, ALogP 6.85, HBA 3, HBD 3, PSA 72.69, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3c(F)c(F)c(F)c(F)c3F)CCS2(=O)=O)cc1
InChIKey: LDGVDMSVRUABPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.43, ALogP 1.64, HBA 5, HBD 1, PSA 100.78, QED 0.42
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NCC(N)=O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: POJQBYYUMXODOK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 535.07, ALogP 4.93, HBA 6, HBD 2, PSA 107.08, QED 0.33
Compound (SMILES): Cn1nnc2cc(-c3c[nH]c4ccccc34)ccc21
InChIKey: GYIIYUYSRRMECT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 248.29, ALogP 3.12, HBA 3, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)N1
InChIKey: WBABAITVLVOFQL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.46, ALogP 1.99, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1
InChIKey: XDSYKASBVOZOAG-QGZVKYPTSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 272.48, ALogP 6.14, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): O=C(NCc1ccc(CN2CCC2)cc1)c1ccc2nncn2c1
InChIKey: XCHVKCPMWXBIRJ-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 321.38, ALogP 1.86, HBA 5, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): Cc1ccccc1-c1oc(CCC(=O)O)nc1-c1ccccc1
InChIKey: UOGWMBJTFZMJLA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.35, ALogP 4.33, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)NCC)c(O)c1-c1c(OC)cccc1OC
InChIKey: NAWIBBOIHLVUGN-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.44, ALogP 2.86, HBA 5, HBD 3, PSA 100.65, QED 0.66
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HLVUOTLGLQRVLG-NJYVXCEBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 846.05, ALogP -0.39, HBA 12, HBD 9, PSA 263.45, QED 0.05
Compound (SMILES): O=C1CCCc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: GPNNPIRKRNAEGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 367.43, ALogP 3.19, HBA 5, HBD 1, PSA 81.06, QED 0.77
Compound (SMILES): CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)nc3cc(C)c(C)cc3n12
InChIKey: QALCGQUMECIAMX-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 552.06, ALogP 6.1, HBA 8, HBD 1, PSA 107.71, QED 0.25
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC4CCCC(O)C4)n3)cc12
InChIKey: LPMINUZUMUXWKI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 642.95 nM (pChEMBL 6.190000057220459)
Descriptors: MW 323.4, ALogP 3.04, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): Cn1cc(-c2n[nH]c3cc(Cl)c(Br)cc23)cn1
InChIKey: RXLLDCIJIPIAPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 311.57, ALogP 3.38, HBA 3, HBD 1, PSA 46.5, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C(=O)C(CC1(F)CCN(Cc3ccc(F)cc3)CC1)C2
InChIKey: XFZXTJYHHBDNFG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 385.45, ALogP 4.58, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCN(C)C)c4)c(=O)n3c2)c1
InChIKey: JDIBSEFTFWKGPN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.65, ALogP 3.27, HBA 10, HBD 1, PSA 89.16, QED 0.31
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIKey: ASIQRISOZSNUEG-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC(=O)N12
InChIKey: JOARASJMIQXJHS-ICTDUYRTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 647.55, ALogP 9.9, HBA 2, HBD 0, PSA 29.54, QED 0.26
Compound (SMILES): N#Cc1cc(-c2nccc(O)n2)ccc1OCc1ccc(Br)cc1
InChIKey: VMZVKOPEQXMIFF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 382.22, ALogP 4.06, HBA 5, HBD 1, PSA 79.03, QED 0.74
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CC[C@@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: AWOSHOXWJZWZLO-LJULZQMYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 580.68, ALogP 1.63, HBA 7, HBD 3, PSA 138.6, QED 0.31
Compound (SMILES): Cc1nc2ccc(C(=O)NCc3ccccc3)cc2n2c(-c3ccccc3)nnc12
InChIKey: HIUJNBXYERGONS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 393.45, ALogP 4.18, HBA 5, HBD 1, PSA 72.18, QED 0.5
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC(C)CO)n3)cc12
InChIKey: SPHHIDRMWVKGHL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 994.85 nM (pChEMBL 6)
Descriptors: MW 283.34, ALogP 2.12, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Nc3ncc4c(F)cn(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: ZHZUHNWBNIKEGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 503.58, ALogP 3.75, HBA 8, HBD 3, PSA 108.2, QED 0.37
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccccc1Cl)CC2
InChIKey: AIYKVNCJQXICKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.94, ALogP 4.54, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C(=O)N[C@@H](C(N)=O)C1CCCCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: XPECLEXKOOGLCU-DCMFLLSESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B-NS3 protease using Abz-Nle-Lys-Arg-Arg-Ser-Tyr(3-NO2)-NH2 as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured for 15 mins by FRET assay relative to control
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 627.79, ALogP 3.9, HBA 6, HBD 5, PSA 165.64, QED 0.15
Compound (SMILES): CCN(Cc1ccc(-c2cn[nH]c2)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
InChIKey: VDOZSBIDVZNELF-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 558.73, ALogP 3.93, HBA 6, HBD 2, PSA 93.8, QED 0.41
Compound (SMILES): COC(=O)C(C)(C)Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1
InChIKey: LYQKDSUXFTUIFE-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.71, ALogP 6.15, HBA 6, HBD 0, PSA 59.08, QED 0.31
Compound (SMILES): COc1ccc(CN2CCC(c3cc4ccccc4o3)CC2)cc1OC
InChIKey: IWKUJBDKKVVRFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 52780 nM (pChEMBL 4.28000020980835)
Descriptors: MW 351.45, ALogP 4.83, HBA 4, HBD 0, PSA 34.84, QED 0.66
Compound (SMILES): COCCn1ncc2c1C(=O)N(Cc1c(F)cc(-c3cccc4nn(C)cc34)cc1F)C2
InChIKey: BZKHLAOFVSPUKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 437.45, ALogP 3.52, HBA 6, HBD 0, PSA 65.18, QED 0.46
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCCCCOc3cccc2c3)cc1OC
InChIKey: JOZMVUXPQMRQOL-KLBQNTFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 743.94, ALogP 8.62, HBA 9, HBD 0, PSA 101.99, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: LXSSZLZYQWQDEU-FFAVKRHZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1747.24
Compound (SMILES): N#Cc1ccc(OCc2cccc(C(=O)O)c2)c(C(F)(F)F)c1
InChIKey: SMEULVFCDUSBFS-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 321.25, ALogP 3.85, HBA 3, HBD 1, PSA 70.32, QED 0.93
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2C3CCC2CC3)CC(=O)NC2CCC2)nn1C1CCCC1.Cl
InChIKey: LGZRLWQLEIRFNL-ZKAKCLRBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 563.74, ALogP 4.86, HBA 7, HBD 2, PSA 97.72, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C2CCC3C(CCCN3c3ccnc(C(F)(F)F)n3)C2)CCC1
InChIKey: AJWDSGNMJJFPDP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 476.52, ALogP 5.83, HBA 4, HBD 1, PSA 58.12, QED 0.56
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)n(-c3ccccc3C(F)(F)F)c2C1
InChIKey: FPJVFRQMWZEUKG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 528.98, ALogP 7.46, HBA 5, HBD 0, PSA 51.96, QED 0.28
Compound (SMILES): Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(Cl)nc1-2
InChIKey: HFDMXOIATJABMN-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 328.59, ALogP 3.37, HBA 5, HBD 1, PSA 69.62, QED 0.73
Compound (SMILES): CCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIKey: CENWAQSNUVVQEY-ODLFYWEKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human HepG2 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 4635 nM (pChEMBL 5.329999923706055)
Descriptors: MW 396.44, ALogP 4.56, HBA 5, HBD 1, PSA 82.06, QED 0.72
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccc(Br)cc23)c1[N+](=O)[O-]
InChIKey: PCPBFVDYNYQVIL-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 537.29, ALogP 4.9, HBA 6, HBD 2, PSA 110.3, QED 0.36