lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cc(F)cc(F)c2)c(Cl)c1
InChIKey: ZVUXEONBXLDDER-YFUYRHFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.89, ALogP 3.89, HBA 4, HBD 2, PSA 58.95, QED 0.66
Compound (SMILES): O=C(O)c1ccc(N2CCC3(C=C(c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C3)CC2)nc1
InChIKey: PNXPEEGZEYRPOV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.39, ALogP 6.69, HBA 5, HBD 1, PSA 79.46, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: UWGRNJDAHQQONX-TYPRQIPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 1468.68
Compound (SMILES): COc1ccc(N2/C(=N/c3ccc(Br)cc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: HQEJLTCTZRJSHA-BYCLXTJYSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 457.37, ALogP 7.29, HBA 2, HBD 0, PSA 24.83, QED 0.32
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F
InChIKey: WGGQBIQHDMIGMI-ORXGBHRDSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 420.18, ALogP -2.37, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3nn(Cc4ncccc4F)nc3c2-c2ccncc2)c1
InChIKey: UDTYMQWVZMEAGS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Adenosine A2A Receptor Cyclic AMP GS Assay: Stably transfected HEK-293 cells expressing the human adenosine A2A receptor (Perkin Elmer) are maintained in MEM culture medium with 10% FBS and 400 μg/mL Geneticin (Life Technologies). 18 to 24 hours prior to assay, geneticin is removed from culture. The cisbio cAMP-GS Dynamic kit utilizing the FRET (Fluorescence Resonance Energy Transfer) technology is used to measure cAMP accumulation in the cells. Compounds of the present disclosure at an appropriate concentration are mixed with 10000 cells/well in white 96 well half area plates (Perkin Elmer) for 30 min at RT gently shaking. Agonist, CGS21680 (R&D Technologies) at 4 nM is added to each well for 60 min at room temperature gently shaking. Detection reagents, d2-labeled cAMP (acceptor) and anti-cAMP cryptate (donor) are added to each well for 60 min at room temperature gently shaking. Plates are read on Pherastar (BMG Labtech), fluorescence ratio 665/620 is calculated and EC50 determination is performed by fitting the curve of percent of control versus the log of the compound concentration using GraphPad Prism.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 422.43, ALogP 3.59, HBA 8, HBD 1, PSA 119.19, QED 0.47
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC(C(N)=O)Oc3ccccc32)c1
InChIKey: WWMFYZSREMVSJU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 322.32, ALogP 1.84, HBA 4, HBD 2, PSA 108.45, QED 0.88
Compound (SMILES): [2H]C([2H])([2H])N1CC[C@H](NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)cs2)C1
InChIKey: OTFWOWGRYVMGKI-DBHFXHLNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.98, ALogP 4.92, HBA 6, HBD 2, PSA 62.19, QED 0.45
Compound (SMILES): O=C(OCCO)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: OEZBNMVDJLSIKU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 incubated for 2 hrs
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 393.83, ALogP 4.33, HBA 6, HBD 2, PSA 84.34, QED 0.39
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC(=O)Nc4ccc(F)nc4)CC[C@]3(C)CC[C@]12C
InChIKey: WNISQOLBWTVPOQ-JIYWGDHNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 602.75, ALogP 7.33, HBA 6, HBD 2, PSA 105.59, QED 0.28
Compound (SMILES): Fc1ccc(CN2CCC(c3cc4ccccc4o3)CC2)cc1
InChIKey: GZCWMUIOKUAEEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 309.38, ALogP 4.95, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCCC2
InChIKey: HBZCSFIXNDKLEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.47, ALogP 5.25, HBA 6, HBD 1, PSA 94.62, QED 0.65
Compound (SMILES): O=C(O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIKey: ATRCVLZXQWTQDX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 293.66, ALogP 3.74, HBA 4, HBD 1, PSA 89.67, QED 0.68
Compound (SMILES): c1ccc(CCCCNCC[C@@H]2CCC[C@H](c3ccccc3)O2)cc1
InChIKey: YCHGZGNVHTXWHU-XZOQPEGZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by solid scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.51, ALogP 5.3, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): Cc1ccc(CCNC(=O)Cn2nnc3ccccc3c2=O)cc1
InChIKey: RHLQOJVKJGYHQZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.37, ALogP 1.46, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): Cc1cc(C(C)NC(=O)c2[nH]cc(C(C#N)c3ccc(C(F)(F)F)nc3)c2C)no1
InChIKey: JCTKWXAVECEMIY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.39, ALogP 4.18, HBA 5, HBD 2, PSA 107.6, QED 0.65
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1ccccc1F
InChIKey: PXOVGNIUOWCANK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 364.42, ALogP 4.05, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: OOGVDPDFZSAWBN-OGIGCNPZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 3969 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.42, ALogP 2.41, HBA 5, HBD 3, PSA 119.75, QED 0.68
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(N[C@@H](C)c5ccccc5)ncc34)CC2)cc(C)n1
InChIKey: BVGJNPJMZYLNBE-RNCAPKPVSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 552.72, ALogP 6.11, HBA 7, HBD 2, PSA 96.17, QED 0.3
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCO5)CO3)c2n1
InChIKey: MMZGPXHCPQQKFD-SRMJIJMDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 458.45, ALogP 1.34, HBA 10, HBD 2, PSA 117.08, QED 0.54
Compound (SMILES): Fc1cccc2nc(NCCc3ccccc3)nc(Nc3cc[nH]n3)c12
InChIKey: NTVUTMTUCDCUQL-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.39, ALogP 3.89, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: LVYRPIRSEMMFEE-WVHVKVEVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human 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 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1705.06
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](NC(=O)CCCC(=O)N[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@H](O)[C@@H]5[C@@H]6CC[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HMRCFYLIRXYMLL-DUSUIUHSSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells after 2 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1093.54
Compound (SMILES): O=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1F
InChIKey: LKDRNSIRUJRLDI-FOIFJWKZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at muscarinic M3 receptor (unknown origin)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 398.45, ALogP 4.14, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2cccc(-c3n[nH]c4cc(F)ccc34)c2)cc1
InChIKey: WQCBLPJCIOITFM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 409.44, ALogP 4.37, HBA 4, HBD 2, PSA 91.92, QED 0.48
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5ccsc5)c4)ccnc3c2)cn1
InChIKey: QDRFBFCKKOITJI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 440.58, ALogP 5.53, HBA 7, HBD 1, PSA 58.87, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(C[C@H]3c4cc(OC)c(OC)cc4CCN3C=O)c2c1
InChIKey: WOKLPEINJYCHRW-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 380.44, ALogP 3.49, HBA 4, HBD 1, PSA 63.79, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(c2ccccc2NS(=O)(=O)c2ccccc2)CC1
InChIKey: DJQHXEVUPWVZGD-UHFFFAOYSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 423.54, ALogP 3.82, HBA 5, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CC4(CCCC4)CN3)cc2)cc1
InChIKey: OVGNUQWZCUMSOX-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 10.17 nM (pChEMBL 7.989999771118164)
Descriptors: MW 398.51, ALogP 3.7, HBA 4, HBD 2, PSA 88.71, QED 0.8
Compound (SMILES): COc1ccccc1CNC(=O)CSc1c[nH]c2c(Br)cccc12
InChIKey: QPTRCMKGPYHAKR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.32, ALogP 4.35, HBA 3, HBD 2, PSA 54.12, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(CC(=O)NCC#N)Cc3ccccc3)cc2)cc1
InChIKey: KLPFREBKDQZLIS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.48, ALogP 3.64, HBA 4, HBD 1, PSA 82.43, QED 0.57
Compound (SMILES): O=C(NN1C(=O)CSC1c1c[nH]c2ccccc12)c1ccncc1
InChIKey: BLVNAHOBOGRPJY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: Ki = 641.21 nM (pChEMBL 6.190000057220459)
Descriptors: MW 338.39, ALogP 2.48, HBA 4, HBD 2, PSA 78.09, QED 0.77
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(-c3ccco3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: JXJKBLPKDGWHGE-PMERELPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 545.6, ALogP 5.73, HBA 5, HBD 3, PSA 123.66, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1cc2cc(O)c(O)cc2o1
InChIKey: LZGLYQJZXIDNFD-AWEZNQCLSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 366.37, ALogP 3.09, HBA 5, HBD 3, PSA 103.01, QED 0.62
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(NC4CCNC4)cc23)cn1
InChIKey: XPXHZAARMVOMCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 132000 nM (pChEMBL 3.880000114440918)
Descriptors: MW 282.35, ALogP 1.74, HBA 5, HBD 3, PSA 70.56, QED 0.68
Compound (SMILES): C[C@H](CCC(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GNFREIILYPOKRO-PBQTULMZSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells pretreated for 2 hrs followed by [3H]-TCA addition in absence of FBS
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 873.29, ALogP 7.93, HBA 7, HBD 6, PSA 173.26, QED 0.11
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: JZNQZUXXRGOTBT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 457.54, ALogP 2.78, HBA 9, HBD 3, PSA 109.89, QED 0.38
Compound (SMILES): Oc1cc(N2CCc3c(nc(OCC4(CN5CC[C@@H](F)C5)CC4)nc3N3CC4CCC(C3)N4)C2)c2c(Br)cccc2c1
InChIKey: WVLFHNZKPFLBQZ-DDRJZQQSSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant his-tagged KRAS G12D mutant (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of GDP-GTP exchange rate in presence of recombinant SOS1/GMPPNP incubated for 1 hr by BODIPY fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 637.6, ALogP 4.8, HBA 8, HBD 2, PSA 76.99, QED 0.38
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(C)(=O)=O
InChIKey: UUHFOZOQOFQCIO-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 595.79, ALogP 5.06, HBA 7, HBD 1, PSA 96.02, QED 0.35
Compound (SMILES): CC(C)C(C(=O)NC1CCS(=O)(=O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: FKFZFOJZYLJIAU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 470.57, ALogP 3.77, HBA 4, HBD 2, PSA 96.1, QED 0.59
Compound (SMILES): CC(=O)c1ccc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cc1
InChIKey: IMSWSTXQYADRRG-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.44, ALogP 3.67, HBA 4, HBD 1, PSA 76.29, QED 0.69
Compound (SMILES): COC(=O)CN1CCc2cc(OC)c(OC)cc2C1Cc1c[nH]c2ccccc12
InChIKey: DPQZGEFOGFSBPW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.47, ALogP 3.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CN(C)CCCn1ccc2cc(-c3cc(N(C)C)nc(S(C)(=O)=O)n3)ccc21
InChIKey: IKKXGWXGSUOKFD-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 401.54, ALogP 2.52, HBA 7, HBD 0, PSA 71.33, QED 0.57
Compound (SMILES): Cc1nc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)c[nH]1
InChIKey: WYXPMKKJOFDLNE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.4, ALogP 3.85, HBA 3, HBD 3, PSA 86.46, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCNC2)cc1
InChIKey: WZCSZCGNEYLDGF-UCGXPXSYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease 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: Ki = 9.99 nM (pChEMBL 8)
Descriptors: MW 517.69, ALogP 2.43, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-n1ccnc1
InChIKey: YZBLCHGGAWZABL-CYBMUJFWSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 302.38, ALogP 2.19, HBA 5, HBD 2, PSA 82.17, QED 0.86
Compound (SMILES): CCc1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: YTHCMRBBMNEKEX-DZFIZOCASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 389.52, ALogP 3.35, HBA 4, HBD 1, PSA 75.29, QED 0.85
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1cccc(F)c1
InChIKey: FFKSIHLRCNTALR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 378.48, ALogP 2.48, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1nc(C(C)(C)C#N)ccc1F
InChIKey: MLXOCAFBLQQZKS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.56, ALogP 3.89, HBA 9, HBD 2, PSA 113.45, QED 0.44
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNC(=O)c3ccccc3)c2C1=O
InChIKey: GJZPHHMDWDCERL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 210.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 552.59, ALogP 2.96, HBA 6, HBD 2, PSA 128.88, QED 0.47
Compound (SMILES): Cc1c(Cl)c2c(c(O)c1C=O)C[C@H]([C@@](C)(O)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)O2
InChIKey: QQZGKRADAAPEFI-MBGZROKYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 420.93, ALogP 4.42, HBA 5, HBD 2, PSA 83.83, QED 0.56
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccc(F)c(C(C)(C)O)n1
InChIKey: KOPURAIBHTWXCN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.54, ALogP 3.31, HBA 9, HBD 3, PSA 109.89, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OC6CCOC6)ccn45)ncn3)cc2)cn1
InChIKey: BKCVLCFRFPTZNP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST-tagged human recombinant C-KIT V654A mutant (544 to end residues) using GGMEDIYEFMGGKKK as substrate measured after 40 mins in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.53, ALogP 3.97, HBA 9, HBD 1, PSA 91.39, QED 0.39
Compound (SMILES): O=C(O)c1cccc(COc2ccc(OC(F)(F)F)cc2Cl)c1F
InChIKey: LNPTYAADNQOFOQ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 364.68, ALogP 4.65, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1
InChIKey: AWRGIDCPPODFCD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.63, ALogP 6.92, HBA 6, HBD 1, PSA 64.59, QED 0.29
Compound (SMILES): CC(C)c1ccc(-c2cc(Nc3ccnc4cc(-c5cnn(CCN(C)C)c5)ccc34)ccn2)cc1
InChIKey: HEAVNRVYGKPHOX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 2391 nM (pChEMBL 5.619999885559082)
Descriptors: MW 476.63, ALogP 6.59, HBA 6, HBD 1, PSA 58.87, QED 0.27
Compound (SMILES): C(=N/NC1Nc2ccccc2N=C1Cc1ccccc1)\c1ccccc1
InChIKey: CTUMCTXVWKPHLE-XQNSMLJCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by multi-well spectrophotometry
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 340.43, ALogP 4.38, HBA 4, HBD 2, PSA 48.78, QED 0.53
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOCc1ccccc1Br
InChIKey: GACKUXUEDWMBMF-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 340.18, ALogP 3.08, HBA 5, HBD 0, PSA 70.19, QED 0.46
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCCC5)n4c3c2)c1
InChIKey: LQCFRUUPBAMHIY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.4, ALogP 5.23, HBA 5, HBD 0, PSA 55.97, QED 0.49
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n([C@H](C)C(=O)NS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)O[C@@H]1C[C@H]2CC[C@@H](C1)O2
InChIKey: STTFNRHRKNKFIF-ILJOYBHNSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HepG2 cells assessed as lipid content using 13C-labelled acetate as substrate incubated for 1 hr followed by substrate addition and measured after 24 hrs by QTOF mass spectrometer
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 698.82, ALogP 4.22, HBA 13, HBD 1, PSA 160.96, QED 0.24
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1cncs1
InChIKey: NOMYDZAHVHHVJY-CYBMUJFWSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 319.43, ALogP 3.13, HBA 5, HBD 2, PSA 77.24, QED 0.86
Compound (SMILES): CN1CCN(C(=O)c2ccc(CCNc3ncnc4ccc(C#N)cc34)cc2)CC1
InChIKey: LRSAOBXYBYKPOO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human HT1080 cells assessed as inhibition of IPTG-induced CMV-GFP expression by Hoechst 33342 staining-based fluorescence assay
Measurement: EC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 400.49, ALogP 2.54, HBA 6, HBD 1, PSA 85.15, QED 0.71
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1c(F)ccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: LHHUNTMIKALHQS-IBGZPJMESA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 484.45, ALogP 3.54, HBA 4, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: CYPMCSPJGHKSDK-KZVJFYERSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 287.13
Compound (SMILES): Cc1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIKey: UEZJRCWWSLRIID-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 344.72, ALogP 4.94, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): C=CCc1c(C)nn(-c2nc3ccccc3[nH]2)c1O
InChIKey: XCFPXJCACSYPLT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 254.29, ALogP 2.49, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1nnc(-c3ccc(F)cc3)o1)C(=O)N2C
InChIKey: NGWIQRXWGIQHAM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 509.54, ALogP 6.31, HBA 6, HBD 0, PSA 88.5, QED 0.28
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCNCC2)CC(=O)O)nn1C1CCCC1.Cl
InChIKey: ACDCJJKAJYKPFK-FERBBOLQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 499.61, ALogP 2.55, HBA 8, HBD 3, PSA 117.95, QED 0.43
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(NC(=O)c3cccs3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: LRBNHIMEOITJHI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 582.73, ALogP 5.97, HBA 5, HBD 3, PSA 111.37, QED 0.23
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2ncc(=O)[nH]c12
InChIKey: BDIDNXJBEKHAIP-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 403.42, ALogP 3.37, HBA 6, HBD 2, PSA 92.79, QED 0.54
Compound (SMILES): Cc1c(OC[C@@H](C)Oc2ccc(F)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: LIPDNLFHIMRYJV-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 418.46, ALogP 5, HBA 5, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc23)cc1
InChIKey: ZMJQNEYGXPJOBO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.36, ALogP 6.41, HBA 4, HBD 2, PSA 62.83, QED 0.35
Compound (SMILES): COc1ccc(OC)c(CN2CCC(c3cc4ccccc4o3)CC2)c1
InChIKey: ZFAIZGSFEBEUHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 351.45, ALogP 4.83, HBA 4, HBD 0, PSA 34.84, QED 0.66
Compound (SMILES): Cn1cc(-c2n[nH]c3cc(Nc4ccccc4)ccc23)cn1
InChIKey: CVQVOWWLKGYVQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 219000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 289.34, ALogP 3.71, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): FC(F)(F)CCCn1cc(-n2ccc3cnc4[nH]ccc4c32)cn1
InChIKey: FKPOKBDWZOLSQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (850 to 1154 residues) expressed in baculovirus expression system
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 333.32, ALogP 4.05, HBA 4, HBD 1, PSA 51.43, QED 0.61
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3c(C)noc3C)c2)cc1
InChIKey: AIZMDUKJRYSYNN-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14 (unknown origin) expressed in HEK293 cells assessed as reduction in cAMP production incubated for 30 mins by ADP-glo assay
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 350.37, ALogP 4.22, HBA 4, HBD 2, PSA 92.43, QED 0.73
Compound (SMILES): S=c1[nH]c2c(Cl)cccc2o1
InChIKey: OECPVFFAUMPBRY-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 185.63, ALogP 3.14, HBA 2, HBD 1, PSA 28.93, QED 0.64
Compound (SMILES): CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3ccc(OC)cc23)n[nH]1
InChIKey: RWMMOVBRAQNAFV-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 406.47, ALogP 4.46, HBA 6, HBD 3, PSA 87.75, QED 0.4
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc3cnc(Nc4ccc(N5CCCS5(=O)=O)cc4)cc3n2)CC1
InChIKey: QEOBTNYJSQKYHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length human CDK5 (1 to 292 residues)/p25 expressed in baculovirus expression system using FL peptide 29 as a substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins in the presence of ATP by mobility shift assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 501.63, ALogP 2.78, HBA 8, HBD 1, PSA 112.57, QED 0.57
Compound (SMILES): Cc1ccc(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cc1C(=O)O
InChIKey: QNESRDXUJUOVAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 428.53, ALogP 5.56, HBA 5, HBD 2, PSA 93.06, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KTQVLXJSPUGQNB-WTWGKQGVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1, Ile8] from recombinant human AT1R transfected in human HEK293 cells incubated for 2 hrs by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1084.24
Compound (SMILES): COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NS(=O)(=O)C2(C)CC2)c(=O)c2c(C)c(-n3nccn3)sc21)O[C@@H]1C[C@H]2CC[C@@H](C1)O2
InChIKey: RGPOARRCFDZNOT-MTQWNXOMSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HepG2 cells assessed as lipid content using 13C-labelled acetate as substrate incubated for 1 hr followed by substrate addition and measured after 24 hrs by QTOF mass spectrometer
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 730.84, ALogP 3.46, HBA 14, HBD 1, PSA 165.64, QED 0.24
Compound (SMILES): Cn1ccc(-c2cc(-c3cnn[nH]3)ccn2)n1
InChIKey: KYJGQSCCZDVEBI-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 12890 nM (pChEMBL 4.889999866485596)
Descriptors: MW 226.24, ALogP 1.27, HBA 5, HBD 1, PSA 72.28, QED 0.71
Compound (SMILES): NS(=O)(=O)N1CCC2(CC1)C(c1cccc(-c3conc3C3CC3)n1)C2(F)F
InChIKey: FPZOXLULJYUCKF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human nAChRalpha7 expressed in HEK cells co-expressing RIC3 assessed as effect on acetylcholine-evoked current by patch clamp electrophysiological assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 410.45, ALogP 2.63, HBA 5, HBD 1, PSA 102.32, QED 0.83
Compound (SMILES): CN(C)c1ccc(/C=C/c2coc3ccccc3c2=O)cc1
InChIKey: MPXFIANUKVWDMV-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 291.35, ALogP 4.03, HBA 3, HBD 0, PSA 33.45, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc3occ(CN4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: MLETXFGRTIAXND-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 421.54, ALogP 5.87, HBA 4, HBD 1, PSA 66.19, QED 0.45
Compound (SMILES): CN1CC=C(C2=Nc3cc(F)ccc3Nc3ccc(Cl)cc32)CC1
InChIKey: ROGOJMMVYYXWMQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.82, ALogP 4.92, HBA 3, HBD 1, PSA 27.63, QED 0.8
Compound (SMILES): COc1ccc2occ(/C=C/c3ccc(N(C)C)cc3)c(=O)c2c1
InChIKey: IKNUOZDMESGRTM-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 321.38, ALogP 4.04, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Cc1ccnc(C)c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: GBZOMWZVTZAYLZ-OLZOCXBDSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human c-Kit assessed as luminescence using poly (4:1 Glu, Tyr) peptide as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 7434.92 nM (pChEMBL 5.130000114440918)
Descriptors: MW 341.41, ALogP 4.27, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): C#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c(C(N)=O)n1N
InChIKey: FCLIIVAROISSRH-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.55, ALogP 2.26, HBA 7, HBD 3, PSA 149.23, QED 0.36
Compound (SMILES): CCCCCCCNNC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: PKVDBGSCCGRPQA-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 440.59, ALogP 2.62, HBA 5, HBD 5, PSA 128.79, QED 0.21
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc(C(O)c2ccccc2)n1
InChIKey: OZINPEJHDHBMRB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.37, ALogP 1.42, HBA 4, HBD 3, PSA 91.32, QED 0.78
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(C(F)(F)F)cc1
InChIKey: PLTLJKKJRZOFKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 20430 nM (pChEMBL 4.690000057220459)
Descriptors: MW 430.27, ALogP 6.06, HBA 1, HBD 2, PSA 41.13, QED 0.57
Compound (SMILES): CCC(C)(C)c1noc(-c2nn(-c3cnccn3)c3c2CC2CCC3O2)n1
InChIKey: WJPNCGFMVLYFTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 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 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 366.43, ALogP 3.18, HBA 8, HBD 0, PSA 91.75, QED 0.7
Compound (SMILES): NCCCC[C@@]1(C(=O)O)CN(Cc2ccc(O)cc2-c2ccccc2)CCP1(=O)O
InChIKey: UUDVFKVEPYQVEW-QFIPXVFZSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.46, ALogP 3.1, HBA 5, HBD 4, PSA 124.09, QED 0.37