lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccccc3)nnnc12
InChIKey: UDUAZEMRHDWODF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: p70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components were then added to the compound plate to initiate the enzyme reaction: p70S6K (3 nM, T412E mutant, Millipore) was mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction was incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide was analyzed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700, respectively. Product peaks were resolved before substrate peaks on the resulting chromatograms.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 279.3, ALogP 1.74, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1nncn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: DRMIWPCMCBXOEN-NFBKMPQASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.61, ALogP 3.84, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(CCCCC(=O)NO)cc1
InChIKey: YXJPLEKIYDOIFE-YCNYHXFESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in Sf9 cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.66, ALogP 5.92, HBA 5, HBD 3, PSA 82.03, QED 0.12
Compound (SMILES): Cc1ccc2nc(/C(Cc3ccccc3)=N/O)oc2c1
InChIKey: TYQZKQFJBZBTJJ-NBVRZTHBSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 signaling expressed in HEK-Blue cells co-expressing MD2/CD14 assessed as reduction in LPS-induced NF-kappaB activation-mediated SEAP production preincubated for 2 hrs followed by LPS stimulation for 20 hrs by colorimetric assay
Measurement: IC50 = 19250 nM (pChEMBL 4.71999979019165)
Descriptors: MW 266.3, ALogP 3.56, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1.Cl.Cl
InChIKey: BCCQNBXHUMKLFW-HNQRYHMESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 491.65, ALogP 6.03, HBA 4, HBD 1, PSA 58.22, QED 0.35
Compound (SMILES): Cc1ccccc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: UVNCKBGWCASRKR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-tryptophan as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 361.27, ALogP 5.46, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
InChIKey: ADZBMFGQQWPHMJ-RHSMWYFYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 398.49, ALogP 3.56, HBA 7, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccccc2F)c1
InChIKey: VICDONOMNXVSDL-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 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Clc1ccc([C@]23CNCC2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-LYNSQETBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cl.c1ccc(C2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)cc1
InChIKey: CVYXXDZWTQZWLD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha 1D adrenergic receptor (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 452.84 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.62, ALogP 6.57, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCc2ccccc2)c1
InChIKey: NNMOCDJHJWOBLY-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 435.87, ALogP 4.78, HBA 6, HBD 1, PSA 86.47, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3nccs3)ns2)n1
InChIKey: FDAYFBMHMNYSCR-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 394.49, ALogP 3.68, HBA 9, HBD 2, PSA 96.68, QED 0.47
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(CCN3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: JXWVEYDXIMPHDP-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 507.72, ALogP 4.01, HBA 6, HBD 1, PSA 90.77, QED 0.52
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(O)cc2)c1
InChIKey: YCGATGBJHALDLT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-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 281.27, ALogP 2.34, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: WKXMWRDKTRKELT-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 536.89, ALogP 7.22, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(CCF)CC4)cc3OC)n2)c1
InChIKey: UKQCMWMFTKFWKH-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 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 534.6, ALogP 4.09, HBA 8, HBD 4, PSA 123.75, QED 0.29
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4cccc(C(=O)O)c4)n3)c2c1
InChIKey: QUJOOKYBDWKSED-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 373.42, ALogP 4, HBA 6, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cccc(CN4CCCCC4)n3)ns2)n1
InChIKey: DSGYDKJQGUWPJN-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 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 485.62, ALogP 4.6, HBA 9, HBD 2, PSA 99.92, QED 0.35
Compound (SMILES): C[C@@H](C[C@H]1C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl
InChIKey: FAXNAEOPEXUENY-XKNYDFJKSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey SOAT1 isolated from CHO cell microsomes assessed as decrease in [14C]CE synthesis from [14C]oleic acid after 5 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 461.04, ALogP 4.45, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc(O)c(O)c(C(=O)O)n2)cc1Br
InChIKey: WHVBNKJFDMLSTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase K65R mutant using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 325.12, ALogP 2.32, HBA 5, HBD 3, PSA 103.54, QED 0.78
Compound (SMILES): CCN(CCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccc(N(C)C)cc1
InChIKey: SHALEQVOWMOSHS-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 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 443.61, ALogP 4.45, HBA 7, HBD 0, PSA 46.94, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)nc1
InChIKey: DLNOOETUAYAEBS-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 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 514.45, ALogP 6.27, HBA 4, HBD 3, PSA 83.12, QED 0.35
Compound (SMILES): c1ccc2cc([C@]34CNCC3C4)ccc2c1
InChIKey: HKHCSWPSUSWGLI-LOACHALJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK cells assessed as reduction of [3H]-NE uptake preincubated for 10 mins followed by [3H]5-HT addition measured after 10 mins by scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 209.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1F
InChIKey: CZFHVTRHAUEYMV-QIIPPGSGSA-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 427.36, ALogP 2.41, HBA 7, HBD 2, PSA 111.72, QED 0.69
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1NC(=O)c1cc2nc(Nc3c(F)cccc3Cl)[nH]c2c2c1OC(C)(C)C2
InChIKey: IGHAUGKWUXJQHG-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 532.93, ALogP 7.39, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N3CCOC(CCO)C3)c2)NC(=O)N1
InChIKey: NUPZAWWOPRJSMZ-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 536.56, ALogP 2.12, HBA 6, HBD 5, PSA 148.68, QED 0.31
Compound (SMILES): CN1CCN(C(=O)C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C#N)CC2)CC1
InChIKey: OADOPEZAMOOIHQ-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 1.79, HBA 5, HBD 2, PSA 105.54, QED 0.66
Compound (SMILES): COc1cc2sn(CCCCN(C)Cc3ccccc3)c(=O)c2cc1OC
InChIKey: PBBJQTYFOARLEY-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 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 386.52, ALogP 3.99, HBA 6, HBD 0, PSA 43.7, QED 0.52
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)CNC(=O)[C@H](CCC(=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](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(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)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](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DPWDIOOQFGSXIC-YQIYYRDPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Agonist activity at mouse GCG receptor expressed in CHO cells assessed as increase in cAMP level by TR-FRET assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 3338.78
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3c(C)noc3C)c2)NC(=O)N1
InChIKey: JWFOLANTFTXARN-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 531.55, ALogP 3.55, HBA 6, HBD 5, PSA 154.04, QED 0.25
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2cccc(F)c2)c1
InChIKey: QKDWURZWFKZKLH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-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): COC[C@@H]1CN[C@H]2CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: DRKVKHDMRAXUGE-SLEUVZQESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2CCc2ccc(C(=O)NO)cc2)cc1
InChIKey: ODHVUSPRDGLBDO-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 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 389.38, ALogP 4.24, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: ZHXUSEQUGZXZDQ-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 507.72, ALogP 4.97, HBA 6, HBD 2, PSA 99.56, QED 0.47
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)N3CCCC3)c(F)c1)C2
InChIKey: BAJCRGLBSKKOHP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 460.59, ALogP 5.26, HBA 4, HBD 0, PSA 59.08, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1
InChIKey: QKYBZJLEMOZFFU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.52, ALogP 4.55, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): CCC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)N(C)C
InChIKey: HOXGICVBHXJSEI-BJDJZHNGSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey SOAT1 isolated from CHO cell microsomes assessed as decrease in [14C]CE synthesis from [14C]oleic acid after 5 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 491.11, ALogP 5.17, HBA 3, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIKey: KNIIBCIANRMVRA-SXAZAVRTSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a
Measurement: Ki > 73700 nM (pChEMBL 4.132999897003174)
Descriptors: MW 615.48, ALogP 5.72, HBA 9, HBD 2, PSA 136.81, QED 0.2
Compound (SMILES): C#Cc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YPFCCQUUZJDQAM-UXHICEINSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: Ki = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 273.38, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CCC(=O)NCC3(CO)CC3)c2)NC(=O)N1
InChIKey: MRFFVYCGQCPHFX-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 520.57, ALogP 2.79, HBA 5, HBD 6, PSA 148.24, QED 0.26
Compound (SMILES): Cc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: JYHRPGPKUARAOF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-tryptophan as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.27, ALogP 5.46, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: CRJOTIVIHHXBSQ-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.35, ALogP 4.04, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): CCCCS(=O)(=O)Nc1cc(-c2ccc3ncnc(NCCN(C)C)c3c2)cnc1OC
InChIKey: VDGUUKJODYFDFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length PI3K p120gamma expressed in baculovirus infected Sf21 insect cells by ELISA
Measurement: IC50 = 117.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 458.59, ALogP 3.22, HBA 8, HBD 2, PSA 109.34, QED 0.45
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: QIEVBHRUPLMWFP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 342.42, ALogP 2.97, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(CN)cc4)n3)c2c1
InChIKey: PJOIFMZNPPOQBO-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 358.45, ALogP 3.76, HBA 6, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: LKBZHRSAENXIOI-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 279.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(OC)cc3OC)n2)c1
InChIKey: IZXAWICOIQJFFX-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 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 434.46, ALogP 4.01, HBA 7, HBD 4, PSA 126.5, QED 0.39
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4F)n3)c2c1
InChIKey: PLGUCBXOJHSJEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 391.41, ALogP 4.14, HBA 6, HBD 2, PSA 92.93, QED 0.53
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cccc(CO)n3)ns2)n1
InChIKey: IHPKXSCATRDYFP-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 = 559 nM (pChEMBL 6.25)
Descriptors: MW 418.49, ALogP 3.11, HBA 9, HBD 3, PSA 116.91, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: JZTUKWPZYXUZMX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-tryptophan as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 403.35, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.47
Compound (SMILES): CN(C)C[C@]1(c2ccc3ccccc3c2)CC[C@](C)(O)CC1
InChIKey: BCCQIRBEFSTJID-MXVIHJGJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)-mediated uptake
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 297.44, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCC(=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: AIFXAXRMMBWMAG-OVLUFEKXSA-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 = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 992.64, ALogP 7.31, HBA 11, HBD 5, PSA 191.53, QED 0.06
Compound (SMILES): C[C@@H]1c2n[nH]cc2CN1C1=NC(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2N1
InChIKey: RLIXQSWDLDFNLY-ZIFPNCEFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.46, ALogP 3.81, HBA 6, HBD 4, PSA 111.43, QED 0.42
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cn3cccc(C)c3=O)ns2)n1
InChIKey: PDEYSICBOCYERS-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 418.49, ALogP 3.15, HBA 9, HBD 2, PSA 105.79, QED 0.45
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)O[C@H](C2(F)CC2)[C@@H]1F
InChIKey: IGZKUFGUJFXVMF-TXPKVOOTSA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 453.4, ALogP 2.94, HBA 7, HBD 2, PSA 111.72, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)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: OIHLEPKOXXIGKU-PAVJOINQSA-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 = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 3471.86
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: JKHAXURJIZDRKK-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VBC complex (unknown origin) by ITC assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 430.53, ALogP 1.22, HBA 6, HBD 3, PSA 111.63, QED 0.64
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4Cl)n3)c2c1
InChIKey: TXXUEHVGHOFRGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 407.86, ALogP 4.65, HBA 6, HBD 2, PSA 92.93, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cccc(NS(C)(=O)=O)c4)c3c2)cn1
InChIKey: XUAJCFLNMSRSIO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 408.48, ALogP 2.98, HBA 6, HBD 1, PSA 85.99, QED 0.56
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: QMGHHBHPDDAGGO-IIWOMYBWSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1093.2
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1ccc1ccccc12
InChIKey: RURJTHFCGUHOQW-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.42, ALogP 2.93, HBA 7, HBD 1, PSA 99.25, QED 0.51
Compound (SMILES): CCCOc1ccc(S(=O)(=O)CC)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIKey: HDWGIPXSZDCGAG-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.58, ALogP 4.19, HBA 7, HBD 0, PSA 83.19, QED 0.41
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(-c3cccnc3)c2c(=O)n1CC1CCCO1
InChIKey: MNHMGDDCCBUFLC-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.47, ALogP 3.89, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): Clc1ccc([C@@H]2CCNC[C@@]23CCOC3)cc1Cl
InChIKey: NKISVDGOWHPQEI-SMDDNHRTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 286.2, ALogP 3.48, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PMKTXPUXWGYQPX-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 464.53, ALogP 4.05, HBA 4, HBD 4, PSA 118.01, QED 0.33
Compound (SMILES): COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C)c1
InChIKey: MYBSYTVJQVSHCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: TBD: TBD
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.4, ALogP 2.6, HBA 7, HBD 2, PSA 91.98, QED 0.77
Compound (SMILES): N[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SRPXSILJHWNFMK-BZNIZROVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 292.21, ALogP 4.92, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): COC(=O)Nc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIKey: VQGKRPKUGUYGOV-BULTVDLSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 581.04, ALogP 5.06, HBA 9, HBD 2, PSA 136.81, QED 0.23
Compound (SMILES): CCC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)/C=C/[C@H](C)C(Cl)(Cl)Cl
InChIKey: ZQVVKTNITFQVMX-JKNZDJNPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey SOAT1 isolated from CHO cell microsomes assessed as decrease in [14C]CE synthesis from [14C]oleic acid after 5 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.03, ALogP 5.41, HBA 2, HBD 1, PSA 46.17, QED 0.42
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN(C)C)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: VFVHFJQRBLCELT-GXYXSIBPSA-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 628.99, ALogP 9.58, HBA 3, HBD 2, PSA 52.57, QED 0.21
Compound (SMILES): CCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: UXQSBUSPGKCLJW-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 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCC(C)CN(CCO)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: BTWGETGNRRHGOX-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 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 536.61, ALogP 3.38, HBA 5, HBD 5, PSA 139.45, QED 0.27
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(S(C)(=O)=O)c2)cc1
InChIKey: IBFNPFORZWNELM-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 509.69, ALogP 4.31, HBA 6, HBD 0, PSA 89.98, QED 0.47
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)cc(CCC(=O)O)c2c(=O)n1CC1CCCO1
InChIKey: MYJBZTCPVQPNGD-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 511.62, ALogP 5.02, HBA 6, HBD 2, PSA 107.44, QED 0.31
Compound (SMILES): N#CC1(NC(=O)[C@@H](Cc2cccnc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KGWCBORIZBPTEG-JOCHJYFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): O=C(NCC1CCN(c2nc3ccccc3s2)CC1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: PNZKTYYVJALYCN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.52, ALogP 4.1, HBA 8, HBD 2, PSA 121.49, QED 0.34
Compound (SMILES): Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: ROLKCSJSIFETFK-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 309.32, ALogP 2.85, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)nc1
InChIKey: ORBUKABGOHNTAZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.52, ALogP 5.42, HBA 4, HBD 3, PSA 66.05, QED 0.44
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CCC(=O)NCC3(C)CCCCC3)c2)NC(=O)N1
InChIKey: XCHIXWGYCFFINH-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 546.65, ALogP 4.99, HBA 4, HBD 5, PSA 128.01, QED 0.27
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cn3ccnc3)ns2)n1
InChIKey: JHALDORIYLXTKG-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 377.44, ALogP 2.87, HBA 9, HBD 2, PSA 101.61, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1
InChIKey: NSXOUETVXVPOFT-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.67, ALogP 1.17, HBA 7, HBD 2, PSA 122.61, QED 0.55
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1Cl
InChIKey: HFXPILZPNWCKEY-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 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 458, ALogP 4.83, HBA 5, HBD 0, PSA 48, QED 0.5
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(F)n2)CC1
InChIKey: JPCKSGYJCGBAGG-NRFANRHFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Reversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 481.57, ALogP 2.07, HBA 5, HBD 2, PSA 94.64, QED 0.29
Compound (SMILES): CNC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1
InChIKey: RSZGIFQDUIROGN-PMACEKPBSA-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: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 291.39, ALogP 3.88, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1ccc(OCCN)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIKey: HQPMXTPTZYPYAH-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 = 8261 nM (pChEMBL 5.079999923706055)
Descriptors: MW 466.56, ALogP 2.74, HBA 8, HBD 1, PSA 109.21, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N(CC)CC)CC4)cc3OC)n2)c1
InChIKey: MMIVMSNIAOAVSX-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 558.69, ALogP 5.31, HBA 8, HBD 4, PSA 123.75, QED 0.23
Compound (SMILES): CCCc1cc(-c2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: IGPQRKBKNQMIIM-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 353.4, ALogP 3.81, HBA 4, HBD 2, PSA 67.15, QED 0.52
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cn3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: CUDFJPZNFSRWTE-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 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 519.89, ALogP 6.48, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): CCN(CCO)Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: RHAMYMXUVZEEJR-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 398.5, ALogP 2.44, HBA 9, HBD 3, PSA 107.26, QED 0.42
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ncc[nH]3)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: CGDQOVVZAMQFOF-IWSXZFQGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9/alpha10 nACHR (3:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1715.94
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CCC(=O)N(CC(C)C)C(C)C)c2)NC(=O)N1
InChIKey: OBNJNGUUJLDGGC-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 534.64, ALogP 4.79, HBA 4, HBD 4, PSA 119.22, QED 0.32
Compound (SMILES): COc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: KHOYJMNYQSPWLL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-tryptophan as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.27, ALogP 5.16, HBA 4, HBD 0, PSA 36.28, QED 0.57
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1
InChIKey: YWLNYZXFIAFWSF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human His10-tagged Sirt3 (118 to 395 residues) expressed in Escherichia coli BL21(DE3) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.71, ALogP 5.09, HBA 10, HBD 1, PSA 107.71, QED 0.18