lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CCC3(CNC3)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: QMBIDGUSHCKLRN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 512.98, ALogP 4.67, HBA 8, HBD 3, PSA 91.41, QED 0.39
Compound (SMILES): CCNC(=O)c1cncc(-c2cnn3cc(-c4cnn(CC)c4)c(O[C@H]4CCOC4)nc23)c1
InChIKey: CCVQDAVSKDENJO-SFHVURJKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 447.5, ALogP 2.59, HBA 9, HBD 1, PSA 108.46, QED 0.46
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3oc4ccccc4c3c2)[C@H]1NC(C)=O
InChIKey: RMPXRVZCUSNSAW-HDYLNDSGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) Neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 464.56, ALogP 4.54, HBA 5, HBD 3, PSA 100.8, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)c2oc(-c3cccnc3)nc21
InChIKey: DOYPPVCQHGJUBC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His-6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells measured after 3 hrs by fluorescence based Plate reader method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 276.25, ALogP 2.51, HBA 5, HBD 0, PSA 73.06, QED 0.53
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: HOPVYENWJZJIIK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 602.71, ALogP 6.18, HBA 9, HBD 3, PSA 141.87, QED 0.09
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCN)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: OGLREAITVXTJOM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 553.08, ALogP 4.12, HBA 6, HBD 4, PSA 116.72, QED 0.25
Compound (SMILES): OCc1cn(-c2ccc3c(c2)OCO3)nn1
InChIKey: VEUJFJCOKKJEBE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 219.2, ALogP 0.49, HBA 6, HBD 1, PSA 69.4, QED 0.8
Compound (SMILES): Nc1nc2c(ncn2[C@H]2O[C@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: PKFDLKSEZWEFGL-NXNOSIDBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human L929 cells assessed as IFN-beta RNA level measured after 4 hrs by qRT-PCR analysis
Measurement: EC50 = 537.8 nM (pChEMBL 6.269999980926514)
Descriptors: MW 690.42, ALogP -3.05, HBA 20, HBD 8, PSA 349.62, QED 0.1
Compound (SMILES): N#Cc1cnc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: JKXDDWZJDSDXQN-KNBMTAEXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.5, ALogP 1.53, HBA 10, HBD 2, PSA 151.47, QED 0.53
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: HYUYPRCNYZAMAT-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA phospholipase A2 preincubated with compound for 10 mins followed by enzyme addition and measured after 30 mins by PC/DOC assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 442.47, ALogP 3.64, HBA 5, HBD 2, PSA 111.1, QED 0.32
Compound (SMILES): CCCCCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: SSXSSAXKALKXRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 345.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.52, ALogP 3.66, HBA 7, HBD 2, PSA 111.38, QED 0.47
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1C
InChIKey: MWQLICNQHCLBLQ-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)NC(CSCc1ccc(/C=C/C(=O)c2ccccc2)cc1)C(=O)O
InChIKey: PJZOCKKESNTJIM-BUHFOSPRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at yeast Gal4-fused human PPARgamma transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 441.55, ALogP 4.79, HBA 5, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): O=C(NO)c1cnc(N2CCC(NC(=O)c3cnc(-n4cccn4)nc3O)CC2)nc1
InChIKey: WXBFFCPFJFYHFX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and Ac-peptide as substrates
Measurement: IC50 = 19.75 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.41, ALogP -0.32, HBA 11, HBD 4, PSA 171.28, QED 0.31
Compound (SMILES): O=C1NC(N2CCC(N3CCCCC3)CC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZVYDNJFYIGFQFE-ATVHPVEESA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 2.19, HBA 6, HBD 1, PSA 66.4, QED 0.79
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: BDVFOXDJOLOAAO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 383.92, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIKey: SCWPARPWLNZFGS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.35, ALogP 2.56, HBA 6, HBD 3, PSA 117.98, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)CSC2=O)cc1
InChIKey: DENSNLXOZNTKSB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 266.28, ALogP 1, HBA 5, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cc3cc[nH]c23)CC1
InChIKey: OWNZKVWSYAYVEH-QAQDUYKDSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Enzyme Assay: The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose response titration of each test compound dissolved in 100% DMSO was spotted in clear polystyrene 384-well plate (Thermo #264704) using a Mosquito (TTP Labtech). A 10 μL solution of 2 nM CD38 (BPS Biosciences #71227) suspended in 100 mM HEPES ((4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid, pH=7.5), 4 mM EDTA (2,2′2″,2′″-(ethane-1,2-diyldinitrilo)tetraacetic acid) and 1 mM CHAPS (3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate) was incubated with test compound at 25° C. for 30 min. The enzyme reaction was initiated by adding 10 μL of 400 μM nicotinamide adenine dinucleotide (NAD+), 1000 μM (E)-2-(2-(pyridin-4-ylmethylene)hydrazinyl)pyridine in buffer containing 5 mM sodium acetate (pH=5.2) and 1 mM CHAPS. The reactions were incubated at 25° C. and the absorbance at 405 nm was measured after 15 minutes and 60 min on an Envision plate reader (Perkin Elmer) The absorbance values from the 15 min timepoint were subtracted from the absorbance value from the 60 min timepoint.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 399.52, ALogP 4, HBA 5, HBD 2, PSA 76.24, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(CC4CCCCC4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: XPTFDLAQWSLOTQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to S1PR1 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 560.67, ALogP 6.5, HBA 5, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): O=C(O)Cc1cc(O)ccc1Oc1c(Cl)cccc1Cl
InChIKey: ORGOUAJJIQIPDQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.14, ALogP 4.12, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: VVBYPFKBQKBKMS-OGGLDSASSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1076.39
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccsc23)CC1
InChIKey: CHKYEWAWXLORFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type EGFR (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 197.03 nM (pChEMBL 6.710000038146973)
Descriptors: MW 465.58, ALogP 3.83, HBA 8, HBD 1, PSA 79.82, QED 0.55
Compound (SMILES): Cc1cc(N)nc(C#CCN2CCN(C)CC2)c1
InChIKey: VWGJRTCMKOXFHS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 2124 nM (pChEMBL 5.670000076293945)
Descriptors: MW 244.34, ALogP 0.57, HBA 4, HBD 1, PSA 45.39, QED 0.73
Compound (SMILES): CC(C)(C)c1noc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)n1
InChIKey: OQHUMCVYLJQAPZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 559.69, ALogP 6.81, HBA 7, HBD 0, PSA 98.15, QED 0.31
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2nc(CC(C)C)sc2S(=O)(=O)NC(=O)OC)cc1
InChIKey: BCRFNQVGQZHLQD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 541.7, ALogP 5.03, HBA 9, HBD 1, PSA 116.07, QED 0.33
Compound (SMILES): O=C(CCCCl)Nc1ccc2ncnc(Nc3ccc4c(ccn4Cc4cccc(F)c4)c3)c2c1
InChIKey: ITXURUHKFUIOCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M double mutant using GGMEDIYFEFMGG as substrate in presence of ATP by radiometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 487.97, ALogP 6.47, HBA 5, HBD 2, PSA 71.84, QED 0.25
Compound (SMILES): CCc1cc(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: PGQUACUIHXEISL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 652.26, ALogP 5.48, HBA 10, HBD 1, PSA 95.83, QED 0.25
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCc3cc(C4CC4NCC4CCNCC4)ccc32)c1
InChIKey: INQKWJDMYNNQIV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.6, ALogP 2.89, HBA 5, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): Nc1ncc2c(n1)CNC(=O)c1[nH]c(Br)c(Br)c1-2
InChIKey: GGCJGNBVVMDYKM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of recombinant human PARP3 using IRE-1 as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.01, ALogP 1.82, HBA 4, HBD 3, PSA 96.69, QED 0.66
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nc12
InChIKey: LFHVPNSGFKWKDJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 450.65, ALogP 5.05, HBA 5, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CC[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ABAMKJIAQACLMF-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.69, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): CC(C)(CO)c1cc(NC(=O)N2CCCN2c2ccc(C(F)(F)F)cc2)on1
InChIKey: BQIOEEGYVSPURR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in PathHunter CHO-K1 CNR2 beta-arrestin cells assessed as beta-arrestin recruitment incubated for 3 hrs by plate reader analysis
Measurement: EC50 = 166.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 398.39, ALogP 3.62, HBA 5, HBD 2, PSA 81.84, QED 0.82
Compound (SMILES): Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(F)c(F)c5)C4)nn3)nc2s1
InChIKey: DDQYAVSQXTUITB-BONVTDFDSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1589.62 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.46, ALogP 2.35, HBA 9, HBD 3, PSA 123.64, QED 0.44
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(-c2cccc(S(N)(=O)=O)c2)c(F)c1
InChIKey: CJCHYVKZUQDUIR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 426.45, ALogP 4.04, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cnc2cccnn12
InChIKey: BCYAXWZWFYGGTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 464.57, ALogP 3.44, HBA 6, HBD 1, PSA 65.77, QED 0.47
Compound (SMILES): O=C1CC(C(=O)Nc2nc3cc(Oc4ccc(F)c(NC(=O)Cc5cccc(OC(F)(F)F)c5)c4)c(F)cc3s2)C1
InChIKey: HHEYLJSYWNFAEK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to recombinant human wild type partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 591.51, ALogP 6.36, HBA 7, HBD 2, PSA 106.62, QED 0.23
Compound (SMILES): CC(C)Oc1ccc(-n2cc(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1Cl.[Na+]
InChIKey: ILSFYNZSVPCTDR-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 426.9, ALogP 3.89, HBA 6, HBD 1, PSA 80.48, QED 0.62
Compound (SMILES): COc1cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)cc(OC)c1
InChIKey: VDAMWMOTTUWVPR-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of human WDR5 WIN site expressed in Escherichia coli
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 386.43, ALogP 1.82, HBA 6, HBD 3, PSA 83.98, QED 0.68
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)OC)C4)cc3)nn2)cc1
InChIKey: VXORWPYPSXABBI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 418.54, ALogP 4.27, HBA 6, HBD 0, PSA 60.25, QED 0.38
Compound (SMILES): CC1(C)COc2ccc3ccccc3c2C1=O
InChIKey: VGYANKWTKNHVMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 226.27, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@H](CNC(=O)CCl)NC(=O)CN2CCOCC2)cc1
InChIKey: IXKWRDOGWOQDNT-DTXPUJKBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 50.78 nM (pChEMBL 7.289999961853027)
Descriptors: MW 742.32, ALogP 0.69, HBA 8, HBD 6, PSA 187.07, QED 0.12
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3ccccc32)cc1
InChIKey: XVOBSANQKOLBKN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 533.69, ALogP 6.48, HBA 6, HBD 1, PSA 90.29, QED 0.22
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: ZJUKTBDSGOFHSH-XQUTYLFXSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(O)c4)s3)c(Cl)ccc2s1
InChIKey: RSUGKHWYRFPBHG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B incubated for 130 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 1126.8 nM (pChEMBL 5.949999809265137)
Descriptors: MW 442.95, ALogP 5.02, HBA 5, HBD 3, PSA 92.42, QED 0.4
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2cc[nH]c(=O)c2)CC1)c1ccc(Cl)cc1
InChIKey: ITGRMINRBIKUOR-LJQANCHMSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.93, ALogP 2.46, HBA 4, HBD 2, PSA 68.44, QED 0.78
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: HRYNCLKDKCPYBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 124.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 532.09, ALogP 5.25, HBA 7, HBD 2, PSA 72.55, QED 0.35
Compound (SMILES): CCC1NCCc2c1[nH]c1ccc(O)cc21.Cl
InChIKey: VNHMAUFLZFCXNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 216.28, ALogP 2.47, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)N(C)CCCOc3ccc([N+](=O)[O-])cc3)cn2)cc1
InChIKey: PUEOTPVKJIFUJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 464.48, ALogP 3.36, HBA 8, HBD 0, PSA 124.76, QED 0.18
Compound (SMILES): CCc1ncc(-c2cc3c(=O)n(C)cc(-c4cc(NS(=O)(=O)CC)ccc4Oc4ccc(F)cc4F)c3o2)[nH]1
InChIKey: MJVRZRYHZKAUFA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 554.58, ALogP 5.58, HBA 7, HBD 2, PSA 119.22, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: SEJIWCSXQZTPKM-MPAYVIJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as reduction in cAMP accumulation incubated for 2 hrs under dark condition by LANCE cAMP assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 3251.66
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C2CC(=O)c3c(O)cc(OC(=O)N(C)CC)cc3O2)cc1
InChIKey: KNWDCQYJQCVXHS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 442.47, ALogP 4, HBA 7, HBD 1, PSA 105.61, QED 0.75
Compound (SMILES): CCN(c1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: MEANNMUKXBLFPH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from recombinant human mineralocorticoid receptor expressed in baculovirus infected insect cells incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 290.39, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)CN3C(=O)Cc4ccccc43)[C@H](C)C2)cn1
InChIKey: SMAFLQUUCFSCKQ-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 546.58, ALogP 3.64, HBA 8, HBD 0, PSA 91.76, QED 0.47
Compound (SMILES): O=C(c1cccc(OC(F)(F)F)n1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccccn23)CC1
InChIKey: SIFMANNOUHDCIV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition In Vito Assay: The investigations on the inhibition of the recombinant TASK-1 and TASK-3 channels were carried out using stably transfected CHO cells. Here, the compounds according to the invention were tested with administration of 40 mM of potassium chloride in the presence of a voltage-sensitive dye for high-throughput screening of potassium channel from Molecular Devices FLIPR Application Note: Measuring membrane potential using the FLIPR membrane potential assay kit on Fluorometric Imaging Plate Reader (FLIPR) systems. The activity of the test substances was determined as their ability to inhibit a depolarization induced in the recombinant cells by 40 mM potassium chloride.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 515.92, ALogP 4.91, HBA 6, HBD 0, PSA 62.97, QED 0.38
Compound (SMILES): CC1(C)C(=O)CCc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
InChIKey: VKCDPZDXEWTIQS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.33, ALogP 2.61, HBA 5, HBD 1, PSA 84.58, QED 0.82
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(Cc3cn(C)c4ccccc34)CC2)nc1
InChIKey: CNEXZSPQDZODIW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 449.6, ALogP 3.11, HBA 7, HBD 2, PSA 78.32, QED 0.37
Compound (SMILES): Nc1cccc(C2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)O2)c1
InChIKey: UHNGEDKMVUGEAD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 429.95, ALogP 5.74, HBA 6, HBD 2, PSA 72.55, QED 0.41
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(F)cn1)C[C@H](C)N2C(C)=O
InChIKey: JXWXTMICZUNAFW-YVEFUNNKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 370.43, ALogP 3.27, HBA 4, HBD 2, PSA 74.33, QED 0.87
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YHTCNHAIILQSSL-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 561.44, ALogP 1.89, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): Cc1cn(CCC#N)c(=O)c2cc(Cn3nc(Cl)cc3Cl)nn12
InChIKey: NPICNDJEGBARGA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA (unknown origin) receptor expressed in CHO cells in presence of glutamate by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.2, ALogP 2.27, HBA 7, HBD 0, PSA 80.91, QED 0.72
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): CCN(C(=O)COc1nc(C)cc(C)c1C#N)c1cccc(C)c1
InChIKey: ZKIWXLKUWBMBFF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Displacement of tracer from recombinant Tb-labeled DNA polymerase theta (unknown origin) assessed as end point Kd using DNA as substrate preincubated for 30 mins followed by compound addition for 2 hrs by HTRF assay
Measurement: Kd = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 323.4, ALogP 3.31, HBA 4, HBD 0, PSA 66.22, QED 0.85
Compound (SMILES): CC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(NC(=O)c3cccc(-c4cnn(CC5(C(F)(F)F)CC5)c4)n3)c2)C1
InChIKey: RDHCLVFMADHPEQ-QGZVFWFLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 582.55, ALogP 5.55, HBA 7, HBD 2, PSA 96.17, QED 0.35
Compound (SMILES): CCCc1sc(C2CCN(CCCCc3cn(C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: ZDYYAKCJBNGRAR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 623.27, ALogP 9.77, HBA 6, HBD 0, PSA 54.08, QED 0.14
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C[C@@H]2CN(c3ncnc4c3[C@H](C)CC(=O)N4)C[C@@H]2C1)c1ccc(Cl)cc1
InChIKey: OWOJTYIGFIFRFV-RDPOXOKHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 497.04, ALogP 3.25, HBA 6, HBD 2, PSA 90.46, QED 0.64
Compound (SMILES): N#CC1(C(=O)N2CC3(CCC(c4cccc5nc(NC(=O)C6CC6)nn45)CC3)C2)CC1
InChIKey: RMQNBYVKJXQSLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.5, ALogP 2.87, HBA 6, HBD 1, PSA 103.39, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)c1ccnc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)c1
InChIKey: RFCPQXPQIFCVHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 555.66, ALogP 5, HBA 6, HBD 2, PSA 118.37, QED 0.34
Compound (SMILES): NCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: MFCVOLWLNXXQFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using coumarin as substrate preincubated with enzyme for 10 mins followed by NADPH addition and measured after 20 to 50 mins by fluorescence based method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.81, ALogP 2.55, HBA 4, HBD 3, PSA 79.6, QED 0.65
Compound (SMILES): Cc1c(COc2ccc(CNCCCCCCC(=O)NO)c(F)c2)cccc1-c1ccccc1
InChIKey: KUCRNNAFMQPIED-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 464.58, ALogP 5.93, HBA 4, HBD 3, PSA 70.59, QED 0.17
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1CCN(CCc2cccc(Br)c2)CC1
InChIKey: JLEDRQFKXCYFCJ-ROUUACIJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membrane incubated for 90 mins in presence of by liquid scintillation counter analysis (+)-pentazocine by liquid scintillation counter analysis
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.33, ALogP 2.91, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): CC(C)(C)Oc1ccc(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: RNRLAOOGPXLMDG-PWYWENMFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1153.48
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(C)C)CC4)cc3n2)cc1
InChIKey: VSOVBWUBBGMCAZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 350.47, ALogP 3.54, HBA 5, HBD 0, PSA 33.01, QED 0.72
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4C)CC2N(C)C1
InChIKey: KLMFUBCMJSPRPY-YJJYDOSJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]-prazosin from rat whole cortex membrane homogenate alpha 1 adrenergic receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.36, ALogP 3.68, HBA 3, HBD 0, PSA 28.48, QED 0.76
Compound (SMILES): CC(C)C1C2=C(Oc3c1c(O)cc1c3C(C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: MIQPMWFBOGXIFA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
InChIKey: HBAAAVQUHXUWNR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF
Measurement: IC50 = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 877.95, ALogP 5.51, HBA 11, HBD 6, PSA 221.03, QED 0.06
Compound (SMILES): O=C(O)CCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: RMMJVDSMRGOUOA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of (1R,3S)-N-(4-methoxy-2-(trifluoromethyl)benzyl)-3-((7-nitrobenzo[c][1,2,5]-oxadiazol-4-yl)amino)cyclohexane-1-carboxamide from NanoLuc-fused human sEH ( 1 to 555 residues) expressed in HEK293T cells incubated for 5 hrs by NanoBRET analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 378.56, ALogP 4.85, HBA 2, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1Br
InChIKey: DONFLBPXEFLPQL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1836 nM (pChEMBL 5.739999771118164)
Descriptors: MW 512.42, ALogP 5.61, HBA 3, HBD 2, PSA 61.44, QED 0.39
Compound (SMILES): O=C(CCCCCCNC(=O)c1csc(Br)n1)NO
InChIKey: CMOICKYRNDPNQC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal his6-tagged human recombinant HDAC2 (1 to 488 residues)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 350.24, ALogP 2.09, HBA 5, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)F)cc3)nc2n(CCC)c1=O
InChIKey: IMKFSIAKEAAADR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane preincubated for 4 hrs followed by [3H]PSB-603 addition and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 394.43, ALogP 2.03, HBA 7, HBD 1, PSA 106.82, QED 0.64
Compound (SMILES): CCN(C)C(=O)Oc1ccc(-c2coc3cc(OC(=O)N(C)CC)cc(O)c3c2=O)cc1
InChIKey: YBHZJCYTFRRLBA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 440.45, ALogP 4.07, HBA 7, HBD 1, PSA 109.52, QED 0.64
Compound (SMILES): COC(=O)c1cc(-c2ccnc3[nH]c4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4c23)ccc1Cc1ccccc1
InChIKey: ZSFCCUIJPXQKOA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 7.18, HBA 5, HBD 1, PSA 61.46, QED 0.22
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2ccoc2)c1
InChIKey: KGYNDHCZUUPUDB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.49, ALogP 7.37, HBA 7, HBD 2, PSA 75.87, QED 0.26
Compound (SMILES): COc1ccc2sc(C(=O)NC(=O)c3cc(F)ccc3OC)cc2c1
InChIKey: HEONRZCTDBNSAL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant GST-tagged Clk2 expressed in Baculovirus expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.38, ALogP 3.63, HBA 5, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CNC(=O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XKONQDZYNDBPBD-SUMWQHHRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 473.54, ALogP 1.66, HBA 7, HBD 3, PSA 134.72, QED 0.52
Compound (SMILES): O=C(Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)C4)nn3)nc2s1)C1CC1
InChIKey: TYVQJCSBHJOJCN-UGSOOPFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 109.91 nM (pChEMBL 6.960000038146973)
Descriptors: MW 576.99, ALogP 4.51, HBA 9, HBD 3, PSA 126.72, QED 0.31
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1CN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(-c2cssc2=S)cc1
InChIKey: KZSGDXTWOYBDNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 601.75, ALogP 5.66, HBA 9, HBD 1, PSA 132.84, QED 0.11
Compound (SMILES): CC(C)c1ncc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: QLZFYULSUWJNSF-YSHIBNCASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 4194 nM (pChEMBL 5.380000114440918)
Descriptors: MW 481.58, ALogP 3.16, HBA 9, HBD 3, PSA 110.53, QED 0.51
Compound (SMILES): C[C@@H]1O[C@@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZYWNMRPOYLXAAW-HTUCIKCGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 267.28, ALogP -0.76, HBA 5, HBD 4, PSA 99.02, QED 0.56
Compound (SMILES): N#Cc1cccc(CNc2ccc3[nH]nc(-c4ccncc4)c3c2)c1
InChIKey: QTRFDOFMNXDTHX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 325.38, ALogP 4.11, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc(Cl)c(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)n4)ncc3F)cc2n1C(C)C
InChIKey: ZOCBTZIMNNTWDS-YVGXBJCXSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CJSCFEBBGAGVJI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in human HEK-293T cells using fluorescent peptide RHKKAc as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 415.54, ALogP 3.76, HBA 4, HBD 2, PSA 55.81, QED 0.46
Compound (SMILES): COCCNC(=O)[C@H]1CC[C@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)CC1
InChIKey: IWVVZFQJAAIFCX-JCNLHEQBSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 524.42, ALogP 3.86, HBA 8, HBD 2, PSA 106.85, QED 0.35