lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LLQXVHKUPCVBIH-YFUOVJHYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.1905 nM (pChEMBL 9.720000267028809)
Descriptors: MW 944.2, ALogP 0.55, HBA 12, HBD 11, PSA 299.33, QED 0.04
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCC[C@H]2Cc2ccccc2)[nH]1
InChIKey: NUUYFIBMHLLMSL-KRWDZBQOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.42, HBA 4, HBD 1, PSA 48.57, QED 0.93
Compound (SMILES): CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(F)nc2)CC1
InChIKey: LILBWONNSUGTNM-QWHCGFSZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged human LSD1 (158 to end residues) expressed in Escherichia coli using biotinylated H3K4Me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 292.36, ALogP 0.44, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): Nc1cc(C2CCNC34CCC(c5ccccc5)(CC3)[C@H](C4)Oc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: PHAMDGKRYLAXHV-FHSOZRLXSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Peroxidation Assay (Amplex Red Assay): MPO peroxidation activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Amplex Red (Invitrogen Cat. #A12222) which can be oxidized to the highly fluorescent resorufin. Amplex Red is oxidized by the peroxidase action of MPO to resorufin. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 40 nM H2O2 (Sigma #349887) to 100 nL inhibitor in 100% DMSO in a 384 well Perkin Elmer Optiplate. Enzyme and compound were preincubated for ten minutes at room temperature.After the ten minute preincubation, 25 μL of an Amplex Red mixture containing 200 μM Amplex Red and 10 mM H2O2 was added to the plate. Kinetic determinations were carried out immediately on a Perkin Elmer Envision (15 minute kinetic read, Ex: 535 nm, Em: 590 nm).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.68, ALogP 4.71, HBA 8, HBD 3, PSA 119.56, QED 0.29
Compound (SMILES): COc1ccccc1CC1=C(Nc2ccc(S(N)(=O)=O)cc2)C(=O)N(c2ccccc2)C1=O
InChIKey: HIMQWCPKWNVAKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4635 nM (pChEMBL 5.329999923706055)
Descriptors: MW 463.52, ALogP 2.82, HBA 6, HBD 2, PSA 118.8, QED 0.52
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=S)Nc3cccc(S(N)(=O)=O)c3)cnn2c1C
InChIKey: ONRGSRZYJKDFNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 779.2 nM (pChEMBL 6.110000133514404)
Descriptors: MW 434.5, ALogP 1.67, HBA 8, HBD 3, PSA 140.71, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4F)c3=O)cc2)c2c(N)ncnc21
InChIKey: PKVZAVOIHKTALW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 570.6, ALogP 5, HBA 8, HBD 2, PSA 117.06, QED 0.3
Compound (SMILES): Cc1ccc(Oc2ccc(-c3nnn(CCN)n3)cc2)cc1
InChIKey: DRMJFYFIKJYJRF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 295.35, ALogP 2.4, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(=O)O
InChIKey: ZRYCUODJUIAJCI-ZDUSSCGKSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of recombinant human full-length GST-tagged syntenin-1/Syndecan-2 complex interaction expressed in Escherichia coli ER2566 in presence of NP40 detergent measured after 16 hrs by HTRF assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.82, ALogP 3.05, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(CNCCNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: XANNXNUNAWHKLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 4263 nM (pChEMBL 5.369999885559082)
Descriptors: MW 494.57, ALogP 3.54, HBA 8, HBD 2, PSA 115.5, QED 0.18
Compound (SMILES): CN(c1ccncc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: VPJDUAGRGRUJTR-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.41, ALogP 2.97, HBA 8, HBD 1, PSA 80.47, QED 0.56
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C)c1
InChIKey: DDJOYDRGTDGUIE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 514.53, ALogP 4.7, HBA 7, HBD 1, PSA 93.01, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(COC(=O)C(C)(C)C)cc2)cc1
InChIKey: NCLBNIDAWQMBEB-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 573.73, ALogP 6.37, HBA 8, HBD 1, PSA 99.64, QED 0.3
Compound (SMILES): Clc1ccccc1-c1nnc(SSc2nnc(-c3ccccc3Cl)[nH]2)[nH]1
InChIKey: QWJMOQKTDMMHRR-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 121.21 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.34, ALogP 5.36, HBA 6, HBD 2, PSA 83.14, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: RNGNWQWOTNYIRL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 604.69, ALogP 5.82, HBA 8, HBD 2, PSA 137.4, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIKey: ZJRVNTQPMGMJOH-ROUUACIJSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 624.41, ALogP 1.79, HBA 5, HBD 8, PSA 193.42, QED 0.07
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C2c3ccccc3C=Cc3ccccc32)cc1
InChIKey: WGLCDWHJIWUMMY-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 466.63, ALogP 5.3, HBA 3, HBD 2, PSA 52.57, QED 0.35
Compound (SMILES): Cc1nccc(N2CCc3cc(C4(C(=O)Nc5ccc(F)cc5)CCC4)ccc32)n1
InChIKey: OWPHIOVIJWGOPL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 by human whole blood assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 402.47, ALogP 4.68, HBA 4, HBD 1, PSA 58.12, QED 0.69
Compound (SMILES): O=C(c1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1)N1CCOCC1
InChIKey: XQBLEZWKILFATD-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesiense MVAT4 rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 439.52, ALogP 4.46, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(Cl)nccn23)n1
InChIKey: UCMKMJNZULWNOQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.83, ALogP 4.37, HBA 6, HBD 0, PSA 55.97, QED 0.4
Compound (SMILES): CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(F)cc4)cc3)ncnc2c1
InChIKey: LANMWHOVTHYIFD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-AURKA (residues Ser123 to Ser401) (unknown origin) expressed in Sf9 insect cells using tetra(-LRRASLG) peptide as substrate incubated for 90 mins by ATP Kinase Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.47, ALogP 4.95, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): O=C(Nc1nc2ccc(-c3cnccc3Cl)cc2s1)[C@@H]1C[C@@H]1F
InChIKey: NQCQCGGOVSEMRM-SKDRFNHKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: c-abl Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), bovine serum albumin (BSA), ethylene glycol-bis(β-aminoethyl ether)-N,N′,N′-tetraacetic acid (EGTA), tween-20, 1,4-dithiothreitol (DTT) and dimethyl sulfoxide (DMSO) were purchased from Sigma-Aldrich. HEPES buffer was purchased from Gibco. ABL1 kinase and Abltide were purchased from Signalchem.c-abl kinase activity was measured by Promega's ADP-Glo Assay. In this assay, His-tagged recombinant human ABL1 (0.25 ng/μl) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Abltide (0.01 μg/μl) and 5 μL of ATP (25 μM) in buffer (50 mM HEPES, 7.5; 10 mM MgCl2; 1 mM EGTA; 0.05% BSA; 0.01% Tween-20; 2 mM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 30-min. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 40-min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 347.8, ALogP 4.31, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(c3cccc(F)c3F)C2=O)CC(=O)N4)c1F
InChIKey: MUMHLIYCSXVGDX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 488.4, ALogP 4.43, HBA 5, HBD 1, PSA 84, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(C)(F)F)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: PVJFEMOFUSWWNZ-HPGBDJQBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 709.59, ALogP 9.06, HBA 6, HBD 1, PSA 101.85, QED 0.18
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NC(=O)CCCC(=O)O)cc3oc2=O)c1
InChIKey: CQZWVDVNGPAWMV-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 480.52, ALogP 4.53, HBA 6, HBD 4, PSA 145.94, QED 0.31
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]1CCCNC(=N)N
InChIKey: OLEWOEQXYUFXFT-XJIZABAQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1184.39
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3Cl)c3ccccc23)ccc1F
InChIKey: HHSDIPPODRKHLI-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 473.88, ALogP 5.94, HBA 3, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(C)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DXDMLBIMITXSDD-OWDVXBOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 2753 nM (pChEMBL 5.559999942779541)
Descriptors: MW 576.78, ALogP 7.01, HBA 5, HBD 1, PSA 42.96, QED 0.31
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=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)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: GPLPNYTYTRIAGH-DVNIRJFISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1628.86
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1-c1c(OC)cccc1OC
InChIKey: BCINEYMTISNZFK-IBGZPJMESA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 476.57, ALogP 4.74, HBA 5, HBD 2, PSA 91.86, QED 0.49
Compound (SMILES): N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCNCC5)ccc4c3)c2c1
InChIKey: POAXQSRRJSJZQI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.53, ALogP 3.96, HBA 5, HBD 2, PSA 81.05, QED 0.5
Compound (SMILES): CC1(C)C[C@H](Nc2nc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@@H]1O
InChIKey: AUQFRAINFQCKDW-ZBFHGGJFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.44, ALogP 3.73, HBA 7, HBD 3, PSA 106.75, QED 0.68
Compound (SMILES): CN1CCC(COc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1
InChIKey: LIUQLADXKRFWMD-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 902.01, ALogP 8.52, HBA 11, HBD 2, PSA 163.24, QED 0.09
Compound (SMILES): COc1ccccc1N1CCN([C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccccc2)CC1
InChIKey: OVTXOMMQHRIKGL-NHCUHLMSSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Activation of human TRPML2-YFP expressed in HEK293 cells incubated for 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.59, ALogP 3.11, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNCC2C)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: CNSPZPRWQGSCJC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 601.22, ALogP 7.26, HBA 6, HBD 1, PSA 67.23, QED 0.24
Compound (SMILES): Fc1ccccc1-c1ccc(N[C@H]2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2)nn1
InChIKey: RKHGQLCCNBYMJX-BWTSREIZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic acetylcholine M4 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 396.51, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.83
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: GHJUMVOOYPNOKK-OPXXLIAYSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.06, ALogP 2.39, HBA 10, HBD 4, PSA 156.53, QED 0.31
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(Cl)c3c2c2c1CCCC2
InChIKey: PVQWLLLGWWFRTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.78, ALogP 5.05, HBA 3, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): CC(C)C1CCN1Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: CRLHIOGGBYJFMI-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) expressed in HEK293 cells incubated for 2 hrs in presence of N-cyclobutyl-2-(3-(4-(3-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-4l4,5l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamido)butanamido)phenyl)imidazo[1,2-a]pyridine-6-carboxamide by NanoBRET assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 363.47, ALogP 2.89, HBA 5, HBD 1, PSA 62.53, QED 0.73
Compound (SMILES): CCOc1ccccc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: JRSLNJPWHYQWAE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 505.04, ALogP 6.84, HBA 6, HBD 0, PSA 61.19, QED 0.3
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: FFIJKBOOTXPUDJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 472.5, ALogP 3.53, HBA 7, HBD 3, PSA 114.45, QED 0.42
Compound (SMILES): COc1c(-c2ccc(F)cc2C)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: YXQVXPBOVNCAAO-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 483.49, ALogP 5.6, HBA 4, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)cc(N2CCN(C)CC2)n1
InChIKey: INSVCYRFDCTMIA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His-tagged SRC (unknown origin) using poly(Glu, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 458.98, ALogP 3.35, HBA 9, HBD 2, PSA 99.17, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2ccc(OC(F)(F)F)cc2)[C@@H]1C
InChIKey: XCRIFFGSJHHEPI-SLQAJWMNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 636.63, ALogP 6.87, HBA 8, HBD 1, PSA 114.32, QED 0.21
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)N(C)c2nccs2)nn1C1CCCC1
InChIKey: XNCVMMFOAPRGAT-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 594.78, ALogP 5.17, HBA 9, HBD 1, PSA 101.82, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc2cc(Cl)ccc2oc1=O
InChIKey: KNUCKIWZTSJTEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 618.1 nM (pChEMBL 6.210000038146973)
Descriptors: MW 259.67, ALogP 1.09, HBA 4, HBD 1, PSA 90.37, QED 0.78
Compound (SMILES): CCc1c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nnn1-c1cc(C)ccc1OC
InChIKey: AVDWMAJDWFXPJR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.54, ALogP 4.28, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)Cc1ccccc1)NCc1ccccc1
InChIKey: YSVJWTMEMYMSTO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.49, ALogP 2.69, HBA 4, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): CCOc1cccc(OCC)c1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: JGHMXJFMHQRDEK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 549.09, ALogP 7.23, HBA 7, HBD 0, PSA 70.42, QED 0.24
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4ccccc4Cl)cnc32)cs1
InChIKey: TUFAYPAXFHVGTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 383.86, ALogP 4.24, HBA 6, HBD 2, PSA 71.84, QED 0.55
Compound (SMILES): O=C(COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NO)n2)cc1)NO
InChIKey: GDNUJHZDYQHNMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 50.22 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.84, ALogP 2.62, HBA 9, HBD 6, PSA 157.73, QED 0.23
Compound (SMILES): O=C1NC(=O)C(c2ccccc2C(F)(F)F)=C1Nc1ccc(O)c(Cl)c1
InChIKey: BYFPDXBYXPQKOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 382.73, ALogP 3.54, HBA 4, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): CCc1cc2c(cc1N1CCC(N3CCN(CCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: OGAOHACYLUBWJQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 94600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 789.98, ALogP 5.65, HBA 8, HBD 2, PSA 132.85, QED 0.14
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2C3CCC2CC3)CC(=O)O)nn1C1CCCC1.Cl
InChIKey: YPXBNADPAKYUCV-ZBMFEAOPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.64, ALogP 4.27, HBA 7, HBD 2, PSA 105.92, QED 0.46
Compound (SMILES): Cc1nc(-c2ccccc2OCc2ccccc2)n[nH]1
InChIKey: NPTNHLPXAAOUPO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.32, ALogP 3.36, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NC[C@H]1CC[C@H](O)CC1
InChIKey: XOIXULDEDZVLBV-SAZUREKKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.42, ALogP 3.94, HBA 6, HBD 3, PSA 93.86, QED 0.67
Compound (SMILES): COc1ccc2c(=O)c(/C=C/c3ccc(O)cc3)coc2c1
InChIKey: BDHCGFYBSPIHTG-GORDUTHDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 294.31, ALogP 3.68, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: SQXUZVAZCVIHFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 512.61, ALogP 3.72, HBA 6, HBD 3, PSA 116.32, QED 0.4
Compound (SMILES): Cc1ccc(-c2cc(C)n(S(=O)(=O)Oc3ccccc3)n2)cc1
InChIKey: IQVGDHALTWPBLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 328.39, ALogP 3.34, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(Cc4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: WXCUKKVEWXIWDV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 517.66, ALogP 3.67, HBA 8, HBD 2, PSA 111.19, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)c1c2c(nn1-c1c[n+]([O-])ccn1)C1CCC(C2)O1
InChIKey: GRPNWAWPKOWQPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 343.39, ALogP 1.21, HBA 6, HBD 1, PSA 95.98, QED 0.65
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)C(C)(C)C)cc1
InChIKey: IYIIUANAAMPROX-JJITVNRPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 955.15, ALogP 7.07, HBA 14, HBD 5, PSA 206.19, QED 0.06
Compound (SMILES): Cc1cccc(CN2CCC(CNC(=O)c3cncc(NC(=O)c4ccnc(NC(=O)C5CC5)c4)c3)CC2)c1
InChIKey: GGLCKIAHVMTJTH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His-tagged GSK3beta expressed in Escherichia coli using RRRPASVPPSPSLS RHS(pS)HQRR as substrate incubated for 30 mins in presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 526.64, ALogP 4.03, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): Cc1cccc(-c2nc(CCC(=O)O)oc2-c2ccccc2)c1
InChIKey: UFOCXDQTWOYNIO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 307.35, ALogP 4.33, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(C=C(c5c(-c6ccccc6OC(F)(F)F)noc5C5CC5)C4)CC3)sc2c1
InChIKey: AHBXJXIQDITTRI-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin) expressed in baculovirus infected insect supersomes preincubated for 15 mins followed by addition of NADPH regenerating system and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 585.58, ALogP 7.64, HBA 7, HBD 1, PSA 88.69, QED 0.23
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(SC)cc2)ccc1O
InChIKey: WYVMUCHDGPUKOX-OFTREDDISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 15.83 nM (pChEMBL 7.800000190734863)
Descriptors: MW 598.79, ALogP 4.57, HBA 7, HBD 3, PSA 116.17, QED 0.18
Compound (SMILES): CC(C)c1ccc(CN(C(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)N4CCNCC4)c3)C2)C(C)C)cc1.Cl
InChIKey: IYSAYGWTCDYDHI-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 548.77, ALogP 5.05, HBA 5, HBD 1, PSA 65.12, QED 0.48
Compound (SMILES): O=C(O)c1ccc(-c2cnn3ccc(-c4ccccc4)cc23)cc1C1CCCC1
InChIKey: INEGAMNZHSDHEF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 382.46, ALogP 6.02, HBA 3, HBD 1, PSA 54.6, QED 0.47
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: UEXNEMJQUURAGF-XFAGBWLFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.5, ALogP 2.78, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccccc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: NYDLRBQGJMHNAC-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 495.67, ALogP 4.75, HBA 3, HBD 2, PSA 61.44, QED 0.43
Compound (SMILES): COC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIKey: AJQPEPSKLFPFIU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 498.48, ALogP 5.48, HBA 5, HBD 2, PSA 82.17, QED 0.33
Compound (SMILES): COc1ncc(-c2sc3c(-c4ccc(CNC=O)s4)ncnc3c2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: CMJKUMWQILWDHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 = 80.88 nM (pChEMBL 7.090000152587891)
Descriptors: MW 551.68, ALogP 4.85, HBA 9, HBD 2, PSA 123.17, QED 0.25
Compound (SMILES): CCCC(=O)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: JGJOYBLUYUYVKF-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.45, ALogP 3.17, HBA 5, HBD 0, PSA 69.93, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-c2cnn3ccccc23)cc1C1CCCC1
InChIKey: FXDMIDQXZVLPIP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.37, ALogP 4.36, HBA 3, HBD 1, PSA 54.6, QED 0.78
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: FNOCRBNVDOREFL-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 367.4, ALogP 4.05, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): Cc1nn(C(C)C)cc1-c1nc2c(-c3ccc4c(c3)CCC[C@@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1
InChIKey: MJVJJAPVHAVMGV-QHCPKHFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 538.66, ALogP 5.87, HBA 8, HBD 2, PSA 127.41, QED 0.29
Compound (SMILES): CCCCSc1ccc([C@]2(C(F)(F)F)CC(c3ccc(C)cc3)=C(c3nnn[nH]3)C(=O)N2)cc1
InChIKey: HWZWJXDOSMQTGI-QHCPKHFHSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 487.55, ALogP 5.29, HBA 5, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N3CCN(C(=O)COCCOCCOCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIKey: GWBINRGPAVAQPT-FIMWSPJOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 BD2 using biotin-labelled histone H4 acetylated peptide as substrate by TR-FRET assay
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 941.01, ALogP 1.8, HBA 15, HBD 3, PSA 236.28, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(-c2n[nH]c3ncc(Br)cc23)cc1
InChIKey: BJJWSZXBTSYUIF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.17, ALogP 3.35, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: VWJNTABGGSLZMQ-SPAUMLPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Noncompetitive inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using varying level of C100-FLAG as substrate incubated for 2 hrs by double reciprocal plot analysis
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 2175.87
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCCCOc5cccc6c5c5c(n6CCc6cccc(OC)c6)-c6ccccc6C5=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: CRWOJYZPWVKILL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 792.93, ALogP 10.76, HBA 8, HBD 0, PSA 80.92, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OCc4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIKey: LSAWXOPJUIGHNG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa2 cells assessed as reduction in lactate production incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 636.7, ALogP 5.74, HBA 8, HBD 2, PSA 137.4, QED 0.19
Compound (SMILES): Cc1ncc(-c2c(C)nc(-c3cccc(F)c3O)n(CCc3ccccc3)c2=O)s1
InChIKey: CZDCIUAZFSKXPK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR in human HEK293 cells measured after 5 mins by FLIPR assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.5, ALogP 4.74, HBA 6, HBD 1, PSA 68.01, QED 0.51
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4ccccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: RHJMIVINEWJUHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.53, ALogP 4.84, HBA 4, HBD 2, PSA 70.83, QED 0.52
Compound (SMILES): Fc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ccc1CO[C@H]1C[C@@H](N=C=S)C1
InChIKey: ROKVPWHHBYTRKM-GASCZTMLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K using Z-Phe-Arg-AMC as fluorogenic substrate preincubated for 120 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 415.38, ALogP 5.68, HBA 4, HBD 0, PSA 30.82, QED 0.35
Compound (SMILES): Cc1nc2ccc(Cl)cc2n2cccc12
InChIKey: KFPMCOHXIJELOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TC-PTP (2 to 315 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 216.67, ALogP 3.45, HBA 2, HBD 0, PSA 17.3, QED 0.56
Compound (SMILES): Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccccc3)nn2)cc1F
InChIKey: MULCJXMWOPKAQH-MAUKXSAKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as luminescent signal by MAO-Glo-assay
Measurement: IC50 = 33.04 nM (pChEMBL 7.480000019073486)
Descriptors: MW 326.35, ALogP 3.19, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): Nc1nc(CCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VAHFACCZSMFASK-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membrane incubated for 60 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 371.4, ALogP -0.19, HBA 9, HBD 4, PSA 139.54, QED 0.48
Compound (SMILES): COc1cc(Cc2n[nH]c(=S)n(/N=C/c3cc4ccc(OCc5ccccc5)cc4nc3Cl)c2=O)cc(OC)c1OC
InChIKey: YFAWAYVKXZMWDT-KPGMTVGESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 604.09, ALogP 5.58, HBA 10, HBD 1, PSA 112.85, QED 0.13
Compound (SMILES): O=C1NCCN1CCOc1cc(-n2cc(CCCCO)nn2)ccc1-c1nc(CCc2ccccc2)cs1
InChIKey: IQXASZRKOFJEQG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 532.67, ALogP 3.9, HBA 8, HBD 2, PSA 105.4, QED 0.25
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(-c3ccccc3)n2)C[C@@H]1O
InChIKey: WMFPYJXJTLDGIG-LBTNJELSSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 458.5, ALogP 0.66, HBA 10, HBD 3, PSA 162.32, QED 0.41