lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c3c(c2[nH]1)CC(C)(C)O3
InChIKey: PNOFEIGKVWGILL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 514.94, ALogP 7.25, HBA 4, HBD 3, PSA 79.04, QED 0.27
Compound (SMILES): CC(Oc1ccnn1-c1cc(C(=O)O)ccn1)c1ccc(F)cc1
InChIKey: OEHJHVSOQQJIGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.31, ALogP 3.24, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3ncn(-c4ccc(F)cc4)c3n2)c(OC)cc1N(C)CCN(C)C
InChIKey: INXYUCPKPPDNFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 504.57, ALogP 3.83, HBA 9, HBD 2, PSA 100.44, QED 0.31
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CN(CCN(C)C)C(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: JGTZDVLJHKIWCM-JGHBEAQXSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 715.03, ALogP 9.29, HBA 4, HBD 2, PSA 98.15, QED 0.22
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3(F)CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: JNAZOKSYVYKRHZ-UHFFFAOYSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: I L-17A Secretion: This model allows measurement of the effect of inhibitors on IL-17A secretion by CD4+ cells. The cells are frozen CD4+ cells (STEMCELL, #70026), isolated from peripheral human blood and activated with anti-CD3 and anti-CD28 antibodies. The amount of IL-17a secreted is measured by the TR-FRET (kit HTRF® Human Interleukin 17A (Cisbio, #64H17PEC)) technology.The cells are rapidly thawed, resuspended in their culture medium (RPMI inactivated 10% FCS) supplemented with soluble anti-CD28 antibodies and seeded (100 000 cells/well) in 96-well plates precoated with anti-CD3 antibodies. The cells are then treated with the ranges of inhibitors to be tested (from 1000 nM to 0.05 nM, 0.1% DMSO). After 4 days of incubation, the HTRF signal is measured using a microplate reader (λexcitation=337 nm, λemission=620/665 nm). The ratios obtained (665/620) are normalized relative to the positive control (cells activated with anti-CD3 and anti-CD28, 0.1% DMSO). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 525.71, ALogP 5.07, HBA 6, HBD 2, PSA 99.56, QED 0.45
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3cnn(-c4cncc(C#N)n4)c3c2)c1
InChIKey: CHKHBCJTHHYJSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.37, ALogP 3.31, HBA 6, HBD 1, PSA 96.49, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)cc1
InChIKey: PANMZVOPZWWAGR-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.34, ALogP 2.26, HBA 4, HBD 4, PSA 107.11, QED 0.42
Compound (SMILES): CCc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1
InChIKey: QZXMTFZQLZHLTN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.34, ALogP 3.25, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N3Cc4ccc(C)cc4C3)c2)NC(=O)N1
InChIKey: DFVNXKBWZZASCC-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 538.58, ALogP 4.36, HBA 4, HBD 4, PSA 119.22, QED 0.3
Compound (SMILES): Clc1ccc(C2CCNCC23COC3)cc1Cl
InChIKey: HZJCTPKBQPYEHA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 272.18, ALogP 3.09, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C)sc3c2Cl)nc1
InChIKey: QJEJYSYCZFORKT-ZWNMCFTASA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 387.89, ALogP 4.98, HBA 5, HBD 1, PSA 64.11, QED 0.67
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclinH/MAT1 (unknown origin) by ADP-Glo chemiluminescence assay
Measurement: IC50 = 50.97 nM (pChEMBL 7.289999961853027)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)n1C
InChIKey: RWGBBHARSNCBAC-LVDDQXARSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 389.88, ALogP 4.19, HBA 5, HBD 1, PSA 65.38, QED 0.73
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ncccc3F)ns2)n1
InChIKey: UAQTUQYDPGTLDS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 406.45, ALogP 3.75, HBA 8, HBD 2, PSA 96.68, QED 0.46
Compound (SMILES): CCN(CCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1
InChIKey: HSRSXFHBNCACPN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.54, ALogP 4.38, HBA 6, HBD 0, PSA 43.7, QED 0.47
Compound (SMILES): Fc1ccc(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIKey: ZDQJAFYUERQSGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 533.44, ALogP 6.25, HBA 6, HBD 0, PSA 50.08, QED 0.27
Compound (SMILES): C[C@@H](F)[C@H]1OC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: XLLBJPJPZUZGIT-KRAREHRYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 441.39, ALogP 2.8, HBA 7, HBD 2, PSA 111.72, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(-c2nc(-c3ccccc3)c(C)s2)cc1
InChIKey: GXKUABMTGNPJTO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transactivation of GST-tagged RARgamma LBD (unknown origin) assessed as fluorescein-labelled coactivator peptide recruitment measured after 4 hrs by TR-FRET analysis
Measurement: EC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 323.42, ALogP 4.96, HBA 4, HBD 0, PSA 39.19, QED 0.64
Compound (SMILES): CCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: MGRVMTGNRVNIEL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant TRPV1 (unknown origin) expressed in HEK293 cells assessed as induction of calcium flux administered for 1 min followed by compound washout via perfusion for 1 min by FURA-2AM-dye based fluorescence assay
Measurement: EC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 279.38, ALogP 3.12, HBA 3, HBD 3, PSA 69.56, QED 0.48
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNC(=O)CNC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BBIQWWRTJINFMW-TWNNDVPVSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 614.92, ALogP 8.37, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)n(Cc2ccc(C(=O)NO)cc2)n1
InChIKey: JJVBDOLSGRETGE-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1844 nM (pChEMBL 5.730000019073486)
Descriptors: MW 339.37, ALogP 3.42, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccc(F)cn3)ns2)n1
InChIKey: UQRIWYJCIHLDPZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 406.45, ALogP 3.75, HBA 8, HBD 2, PSA 96.68, QED 0.46
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
InChIKey: RWLOGRLTDKDANT-TYIYNAFKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by BROMOscan assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 923.45, ALogP 5.77, HBA 15, HBD 3, PSA 204.67, QED 0.07
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1F
InChIKey: WGFFOASKSASUPL-JTDSTZFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs by HTRF assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 403.36, ALogP 2.58, HBA 6, HBD 2, PSA 113.39, QED 0.81
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: VAWUMMRNRUYZAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr by Kinase-Glo luminescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 463.49, ALogP 3.73, HBA 8, HBD 2, PSA 120.09, QED 0.46
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc3c(=O)n(CC4CCCO4)c(N)nc3c2)cc1
InChIKey: SNEOTYPQBVLWFB-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 433.6, ALogP 5.73, HBA 5, HBD 1, PSA 70.14, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3ccc(F)c(C(F)(F)F)c3)cc2)nc1
InChIKey: ASDVYMXFPMEODX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 480.51, ALogP 5.56, HBA 4, HBD 3, PSA 66.05, QED 0.33
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3-c3ccc(C(=O)O)cc3)ccc2c(=O)n1CC1CCCO1
InChIKey: WDKZPITZRFMOHK-UHFFFAOYSA-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 measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 559.67, ALogP 6.37, HBA 6, HBD 2, PSA 107.44, QED 0.22
Compound (SMILES): O=C(CCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)NO
InChIKey: JFRNSEVHKFBZMV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.3, ALogP 1.23, HBA 4, HBD 4, PSA 107.11, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)cn1
InChIKey: JHCIRKUJOMTXGE-YIALFULDSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.87, ALogP 4.25, HBA 5, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(c3ccccn3)N3CCC(F)CC3)ns2)n1
InChIKey: YCQCAONBOQIGLE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 489.58, ALogP 4.55, HBA 9, HBD 2, PSA 99.92, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCCF)cc2Cl)nc1
InChIKey: BJCYMMYHZTWZTF-OOPCZODUSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 378.83, ALogP 4.41, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): COC(=O)/C=C/C(=O)c1ccc(OC)cc1
InChIKey: PZFZTRCQJQJNNP-BQYQJAHWSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKK7
Assay: Inhibition of recombinant Mycobacterium tuberculosis ICL expressed in Escherichia coli BL21 (DE3) cells using DL-isocitric acid trisodium salt hydrate as substrate after 30 mins
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 220.22, ALogP 1.61, HBA 4, HBD 0, PSA 52.6, QED 0.44
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCN2CCC(c3cccc(O)c3)C2)cc1
InChIKey: UVSNDTNJIHHUPU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1
InChIKey: VIBBWXKXMSGWFK-QBODLPLBSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.91, ALogP 4.92, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cccnc3)ns2)n1
InChIKey: FQYLBTSEQZTPPO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): CN(C)C[C@H](c1ccc2ccccc2c1)[C@H](O)C1CCCCC1
InChIKey: WEYRAFLEUJPWFS-NHCUHLMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT expressed in HEK293 cells after 60 mins in presence of [3H]imipramine by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 311.47, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CN1Cc2c(N)cccc2C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: IRZHQDDIUQJKJQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 307.22, ALogP 4.15, HBA 2, HBD 1, PSA 29.26, QED 0.8
Compound (SMILES): Cc1n[nH]c2c1CN(C1=NC(NCc3c(F)cccc3C(F)(F)F)c3cccc(C(N)=O)c3N1)C2
InChIKey: WOVAFKFUVFDHBB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 487.46, ALogP 3.56, HBA 6, HBD 4, PSA 111.43, QED 0.42
Compound (SMILES): CCN(CCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1OC
InChIKey: CANAKPWJRABCGN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 430.57, ALogP 4.39, HBA 7, HBD 0, PSA 52.93, QED 0.42
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1Br
InChIKey: ZSVLGHSNQJYODD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO cells assessed as reduction in [3H]5-HT uptake preincubated for 10 mins followed by [3H]5-HT addition measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 502.45, ALogP 4.94, HBA 5, HBD 0, PSA 48, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NC3CC(=O)N(C)C3)c2)NC(=O)N1
InChIKey: NJMFULFCVBVGHF-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 519.54, ALogP 1.86, HBA 5, HBD 5, PSA 148.32, QED 0.34
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N(CCO)CCC(C)C)c2)NC(=O)N1
InChIKey: UUWDCNHWTSARQA-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 536.61, ALogP 3.38, HBA 5, HBD 5, PSA 139.45, QED 0.27
Compound (SMILES): CCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: OLIUQFBIXLONDP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 261.41, ALogP 4.15, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CN(C)C[C@]1(c2ccc(Cl)c(Cl)c2)CC[C@@](C)(O)CC1
InChIKey: BLESHHZNRPCXQQ-IYBDPMFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 316.27, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: UHWNJFZTYJNBAN-HYXXSBGTSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex by 19F NMR assay
Measurement: IC50 = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1080.75
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3cc(C(F)F)ccc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: PTRJVNVXIRTZMS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 518.9, ALogP 7.14, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccccc1
InChIKey: ASPYFAJZIQOSKV-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transactivation of GST-tagged RARgamma LBD (unknown origin) assessed as fluorescein-labelled coactivator peptide recruitment measured after 4 hrs by TR-FRET analysis
Measurement: EC50 = 109.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.36, ALogP 4.48, HBA 3, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S@](C)(=N)=O)c2)cc1
InChIKey: OZSLLZRELNMFLA-MGBGTMOVSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the RORalpha ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.71, ALogP 4.94, HBA 6, HBD 1, PSA 96.76, QED 0.49
Compound (SMILES): O=C(CCCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)NO
InChIKey: YLGBRUQGBLZQNQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 334.35, ALogP 2.01, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C4CCN(C)CC4)cc3OC)n2)c1
InChIKey: BEVNNPWOPWBYBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant phosphorylation in human NCI-H1975 cells after 1 hr by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 501.59, ALogP 4.81, HBA 7, HBD 4, PSA 120.51, QED 0.33
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(c3ccccn3)N3CCCC3)ns2)n1
InChIKey: CWAYHIGLCQXMLX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 < 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 457.57, ALogP 4.21, HBA 9, HBD 2, PSA 99.92, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)nc1
InChIKey: JJGDHXUPNZBDTE-OOPCZODUSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 387.87, ALogP 4.25, HBA 5, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CN(C)C(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: GRHVYJSEPXGXNX-DDNPPLFWSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 5.828 nM (pChEMBL 8.229999542236328)
Descriptors: MW 3738.22
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1F
InChIKey: BFEQDIQTMANSEQ-RVKKMQEKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 396.34, ALogP 2.85, HBA 5, HBD 2, PSA 89.6, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(Cn2nc(-c3ccc(F)cc3)cc2Cc2ccccc2)cc1
InChIKey: JOEWBFMDFCFWJV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.44, ALogP 4.45, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): CCOc1ccc(Oc2ncc(/C=C/[C@H](C)NC(C)=O)s2)cc1
InChIKey: CWVWOIDGHRSLAW-DJTWPOEFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.43, ALogP 3.87, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ncccc3C)ns2)n1
InChIKey: XFDAGNBBOZKUIP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.49, ALogP 3.92, HBA 8, HBD 2, PSA 96.68, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCc3ccc(C#N)nc3)c2)NC(=O)N1
InChIKey: OMFMIKJEJUTHJI-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 538.54, ALogP 3.09, HBA 6, HBD 5, PSA 164.69, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2cc3sc(C)nc3cc2Cl)nc1
InChIKey: YPEVGBRYJCOHDW-ZWNMCFTASA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.89, ALogP 4.98, HBA 5, HBD 1, PSA 64.11, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: LWXXVXDDINPHFC-TZJYYITESA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 2.194 nM (pChEMBL 8.65999984741211)
Descriptors: MW 3726.28
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c3c(c2[nH]1)CC(C)(C)O3
InChIKey: NMAXOPDWQJADOX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 532.93, ALogP 7.39, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3cc(C4CC4)ccc3F)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: NVDCVEDDKFLWJM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 525.41, ALogP 7.6, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): CCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIKey: VINFIMKBSZJKES-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 in human Raji cells assessed as downregulation of MYC gene expression by PCR method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.52, ALogP 3.41, HBA 7, HBD 0, PSA 83.19, QED 0.48
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3F)c3c(c2[nH]1)CC(C)(C)O3
InChIKey: NEDYVEZMEJJRFC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 532.93, ALogP 7.39, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CCC1(O)CCCN(C(=O)CCc2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)C1
InChIKey: FQDQVLRANQNTFE-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.62, ALogP 3.66, HBA 5, HBD 5, PSA 139.45, QED 0.31
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(F)cc2)c1
InChIKey: MYIZAYXMTDPUHW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.26, ALogP 2.77, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)ncc2Cl)c1
InChIKey: GOKFAZOSPCHSOH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant phosphorylation in human NCI-H1975 cells after 1 hr by ELISA
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 607.12, ALogP 4.95, HBA 9, HBD 4, PSA 132.98, QED 0.25
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: PTAMRJLIOCHJMQ-PYNGZGNASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by binary binding competitive fluorescence polarization assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1002.66
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)N3CC(O)C3)c(F)c1)C2
InChIKey: DIQYIQPVBFHDBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 462.56, ALogP 3.84, HBA 5, HBD 1, PSA 79.31, QED 0.62
Compound (SMILES): CNC[C@]1(c2ccc(Cl)c(Cl)c2)CC[C@](C)(O)CC1
InChIKey: IEEXXKGDHWBIJX-SHTZXODSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)-mediated uptake
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 302.25, ALogP 3.78, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BLSKCYKLXHEUHH-BYPGACHISA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 6.258 nM (pChEMBL 8.199999809265137)
Descriptors: MW 3381.73
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C)cc1
InChIKey: ARGAWPOUZMCKAP-ZOYLIWTNSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a
Measurement: Ki = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 595.06, ALogP 5.37, HBA 9, HBD 2, PSA 136.81, QED 0.22
Compound (SMILES): Cc1ccnc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)c1
InChIKey: YRBTWWVMRDALFA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.49, ALogP 3.92, HBA 8, HBD 2, PSA 96.68, QED 0.46
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4nc(Sc5ccccc5)n(C5CCOCC5)c4n3)cc2)CC1
InChIKey: XPDCETIJRALGKS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of EGFR L858R mutant (unknown origin) using poly (Glu, Tyr) as substrate after 40 mins by kinase-glo plus luminescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 529.71, ALogP 5.6, HBA 9, HBD 1, PSA 71.34, QED 0.33
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(N3CCN(C(C)=O)CC3)c(S(C)(=N)=O)c2)cc1
InChIKey: VEBXJKRFJNECJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 520.72, ALogP 3.8, HBA 6, HBD 1, PSA 101.85, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCOCC4)cc3OC)n2)c1
InChIKey: MPRSBSDBHFWKDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant phosphorylation in human NCI-H1975 cells after 1 hr by ELISA
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 489.54, ALogP 3.83, HBA 8, HBD 4, PSA 129.74, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cccc(C(=O)N4CCCCC4)n3)ns2)n1
InChIKey: BLSODUBGWXTNGZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 499.6, ALogP 4.24, HBA 9, HBD 2, PSA 116.99, QED 0.36
Compound (SMILES): COC[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: PGYDXVBZYKQYCS-RSUWNVLCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.26, ALogP 4.21, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1F
InChIKey: ASUXJKFZYWODQA-QWQRMKEZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 429.35, ALogP 3.04, HBA 6, HBD 2, PSA 102.49, QED 0.71
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3(O)CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: YPTBGUKCVIWVDD-UHFFFAOYSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: I L-17A Secretion: This model allows measurement of the effect of inhibitors on IL-17A secretion by CD4+ cells. The cells are frozen CD4+ cells (STEMCELL, #70026), isolated from peripheral human blood and activated with anti-CD3 and anti-CD28 antibodies. The amount of IL-17a secreted is measured by the TR-FRET (kit HTRF® Human Interleukin 17A (Cisbio, #64H17PEC)) technology.The cells are rapidly thawed, resuspended in their culture medium (RPMI inactivated 10% FCS) supplemented with soluble anti-CD28 antibodies and seeded (100 000 cells/well) in 96-well plates precoated with anti-CD3 antibodies. The cells are then treated with the ranges of inhibitors to be tested (from 1000 nM to 0.05 nM, 0.1% DMSO). After 4 days of incubation, the HTRF signal is measured using a microplate reader (λexcitation=337 nm, λemission=620/665 nm). The ratios obtained (665/620) are normalized relative to the positive control (cells activated with anti-CD3 and anti-CD28, 0.1% DMSO). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 523.72, ALogP 4.09, HBA 7, HBD 3, PSA 119.79, QED 0.43
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: ORPZALWAWWEEDP-NXXUBLNKSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 in human HepG2 cells assessed as restoration of LDLR
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1715.88
Compound (SMILES): COC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: UWNYRXKEKHUZMJ-KADSFNECSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.45, ALogP 4.48, HBA 6, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): CCC(C)N(C)C(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: CIYRKILUPYIMEP-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.53, ALogP 3.84, HBA 4, HBD 4, PSA 119.22, QED 0.43
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: FDOGVSMVDMDCMI-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 409.49, ALogP 3.87, HBA 3, HBD 2, PSA 81.99, QED 0.62
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S@@](C)(=N)=O)c2)cc1
InChIKey: OZSLLZRELNMFLA-XIFFEERXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 508.71, ALogP 4.94, HBA 6, HBD 1, PSA 96.76, QED 0.49
Compound (SMILES): N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1
InChIKey: XBJCNHGQFJFCOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to wild-type partial length human CDK8 (M1 to T360 residues) expressed in bacterial expression system by Kinomescan assay
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 274.33, ALogP 3.16, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCCCCCn4cc(-c5nc(Nc6ccc(NC(=O)CCCCCCC(=O)NO)cc6)nc6[nH]ccc56)cn4)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: AYBXUPFMGCFRPN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 927.92, ALogP 9.3, HBA 14, HBD 7, PSA 239.98, QED 0.02
Compound (SMILES): CCC(C)N(CO)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: KCDLIYDAJLKGCZ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 508.55, ALogP 3.09, HBA 5, HBD 5, PSA 139.45, QED 0.3
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccccc2)c1
InChIKey: WGDUIIXPWPBNOF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 265.27, ALogP 2.63, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)C)sc3c2C(F)(F)F)nc1
InChIKey: CINXIHJIJHGVCP-GFUIURDCSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 449.5, ALogP 6.16, HBA 5, HBD 1, PSA 64.11, QED 0.49