lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-n4cc(Br)c5c(N)ncnc54)c3)cc2n1
InChIKey: HMBLCUWTGKXYPW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 475.35, ALogP 4.93, HBA 7, HBD 2, PSA 90.88, QED 0.37
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCCCCC#C[Si](C)(C)C.N
InChIKey: VJLNQNZHVPHART-UFTMZEDQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin iodide as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 609.83
Compound (SMILES): Cc1cc(Nc2cc(Cl)cc(C(F)(F)F)c2)nc(-n2nc(C)cc2C)n1
InChIKey: RPJNHTMYEQCRSU-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.79, ALogP 5, HBA 5, HBD 1, PSA 55.63, QED 0.69
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1
InChIKey: STHJNFHLONHZBZ-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 430.43, ALogP 3.83, HBA 5, HBD 1, PSA 71.25, QED 0.67
Compound (SMILES): COc1ccc2nc(NC3=NC(c4ccccc4Cl)C(C(=O)Nc4nnc(-c5cccnc5)s4)=C(C)N3)oc2c1
InChIKey: DACRBUJDKSNXOT-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 573.04, ALogP 5.43, HBA 11, HBD 3, PSA 139.45, QED 0.24
Compound (SMILES): CC(C)(F)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2[nH]c3ccccc3c2CC12CC2
InChIKey: RTNFRIVYDMXMMB-PRSVDJLGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 720.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 454.49, ALogP 5.77, HBA 2, HBD 2, PSA 56.33, QED 0.48
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)cc1
InChIKey: AAKDWURTSGRLFS-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 529.98, ALogP 5.22, HBA 8, HBD 3, PSA 117.85, QED 0.29
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)NC3CCOC3)ccn2)c1
InChIKey: KUMSMNLKJVIESQ-NYRJJRHWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.5, ALogP 2.33, HBA 7, HBD 2, PSA 111.03, QED 0.59
Compound (SMILES): Fc1ccc([C@]2(CCNCc3cncc(Cl)c3)CCOC3(CCOC3)C2)cc1
InChIKey: UMXJTECCVFNTAN-ZMFCMNQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.91, ALogP 4.26, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@@H]3CCOC3)nc2N2CCC3(CC2)CC3)c1
InChIKey: WKBZNKJSCPWVPG-HXUWFJFHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 527.69, ALogP 3.99, HBA 7, HBD 3, PSA 112.66, QED 0.5
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccc2F)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: QPABERPSCITYIA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 537.91, ALogP 5.48, HBA 7, HBD 4, PSA 128.85, QED 0.27
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c1
InChIKey: WSFKPNWCZHICAI-AWEZNQCLSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 495.32, ALogP 1.03, HBA 5, HBD 7, PSA 186.5, QED 0.2
Compound (SMILES): COc1cc(OS(=O)(=O)c2ccc(N3CCN(CC(C)C)C3=O)cc2)cc(OC)c1OC
InChIKey: GYHUMKRAZRUUCH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Binding affinity to recombinant CYP1A1 in human liver microsomes assessed as inhibition constant measured for 15 mins in the presence of NADPH regenerating system by EROD assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 464.54, ALogP 3.38, HBA 7, HBD 0, PSA 94.61, QED 0.53
Compound (SMILES): O=C(Cc1cccnc1)Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
InChIKey: INTYTJHZUVWPPX-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure (Kavanagh, et al. J. Biol. Chem., 2006, 281, 22004-22012) with minor modifications. All assays were run in triplicate using recombinant human GGPPS (80 ng), FPP (10 μM), IPP (8.3 μM; 3H-IPP, 40 mCi/mmoL) in a final volume of 100 μL buffer containing 50 mM Tris pH 7.7, 2 mM MgCl2, 1 mM TCEP, 5 μg/mL BSA and 0.2% (w/v) Tween 20. The enzyme and test compound were pre-incubated in the assay buffer in a volume of 80 μL at 37° C. for 10 mins. Afterwards, the substrates (FPP, IPP) were added to start the reaction, which also bring the compound, substrate, and buffer contents to the desired final concentrations as indicated above. The assay mixture was then incubated at 37° C. for 15 mins (Note: the incubation time is based from the curve determined each time a new batch of enzyme is produced). Assays were terminated by the addition of 200 μL of HCl/MeOH (1:4) and incubated for 10 min at 37° C. The mixture was then extracted with 700 μL of petroleum ether, dried through a plug of anhydrous Mg2SO4 and 300 μL of the dried ligroin phase was combined with 8 mL of scintillation cocktail. Finally, the radioactivity was counted using a Beckman Coulter LS6500 liquid scintillation counter.
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 535.42, ALogP 2.99, HBA 8, HBD 6, PSA 194.86, QED 0.18
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCC3)nc2N2CCC3(CC2)CC3)c1
InChIKey: QFURQUIQMSXAKK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 497.67, ALogP 4, HBA 6, HBD 2, PSA 94.64, QED 0.63
Compound (SMILES): OCCNCc1ccc2c(Nc3cccc(-c4ccccc4)c3Cl)noc2c1
InChIKey: WNNDDWPJEBQPQF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 6489 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.87, ALogP 4.97, HBA 5, HBD 3, PSA 70.32, QED 0.39
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4CC5CCC4CO5)cc32)CC1
InChIKey: AJAVGHSGEDSWLB-SRVRYNIDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.62, ALogP 5.02, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2C2CCNCC2)n1
InChIKey: ULDFEUPLPPWJDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 521.59, ALogP 7.17, HBA 6, HBD 1, PSA 64.86, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: MLTHIQFTTFCXGJ-VTGDPKQBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using K4me2 peptide as substrate measured after 10 mins by peroxidase-coupled reaction assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1002.23
Compound (SMILES): Cn1cnnc1[C@@H]1C[C@@H]1c1cccc(N2Cc3c(cc(C#N)cc3C(F)(F)F)C2=O)c1
InChIKey: XLRUJQHTYOBJTR-HZPDHXFCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.4, ALogP 4.14, HBA 5, HBD 0, PSA 74.81, QED 0.63
Compound (SMILES): COc1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)cnc2c1
InChIKey: PJDOGKZRWVXVNE-ADRQNKRLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.52, ALogP 3.52, HBA 6, HBD 1, PSA 84.66, QED 0.71
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC3CC(F)(F)C3)nc2N2CCC3(CC2)CC3)c1
InChIKey: DOYVKEVKIKTMPR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 547.67, ALogP 5, HBA 6, HBD 3, PSA 103.43, QED 0.45
Compound (SMILES): CC(CN(c1ccccc1)S(=O)(=O)C1CC1)N1CCC(Cc2ccccc2)CC1
InChIKey: XGPJAAFGTQFWSM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 412.6, ALogP 4.33, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): C[C@@H](NS(=O)(=O)c1nn(C)c2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)C2)C(F)(F)F
InChIKey: GMLKCVQRMZVADM-SSDOTTSWSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.38, ALogP 2.61, HBA 5, HBD 2, PSA 96.33, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: KBDGEJDIHZDPHN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 564.66, ALogP 3.39, HBA 8, HBD 3, PSA 127.76, QED 0.45
Compound (SMILES): NC(=O)[C@H]1C[C@@H](F)CN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: LQAIMOYHJBOUSX-SJLPKXTDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells preincubated for 15 min followed by addition of benzylamine and measured after 60 min by Luminex assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 2.8, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): O=C(C(CN1CCCC1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: MMNIHOPVFBBOSU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.63, ALogP 2.48, HBA 6, HBD 0, PSA 79.39, QED 0.56
Compound (SMILES): C[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
InChIKey: NZWNGZWURJFQPT-CYBMUJFWSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 431.89, ALogP 4.17, HBA 8, HBD 2, PSA 108.52, QED 0.46
Compound (SMILES): C[C@@H]1CN(CC2(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC23CCCC3)C(=O)CO1
InChIKey: XDDUZDFLFJJRCY-YCQNMSHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.47, ALogP 2.35, HBA 4, HBD 1, PSA 70.08, QED 0.76
Compound (SMILES): CC(C)OC(=O)c1c(NC(=S)Nc2ccc(Br)c3ccccc23)sc2c1CCCC2
InChIKey: MMTXXRIXEAOYBO-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.49, ALogP 6.92, HBA 4, HBD 2, PSA 50.36, QED 0.3
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(c2ccc(Cl)cc2)C2CC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: DLXUGUXYROVMFN-MBBCLFQUSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 596.05, ALogP 4.48, HBA 5, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): CC(C)(O)COc1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)n1
InChIKey: HYYZOEPYXDVJNQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 518.64, ALogP 2.6, HBA 8, HBD 4, PSA 141.09, QED 0.38
Compound (SMILES): CCS(=O)(=O)Nc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: PFXAORZGRGUERN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.55, ALogP 5.54, HBA 4, HBD 2, PSA 80.2, QED 0.29
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)cn1
InChIKey: RFJYZLZQHATKLM-YLJYHZDGSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 503.91, ALogP 4.1, HBA 5, HBD 4, PSA 109.14, QED 0.42
Compound (SMILES): Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)c(C)c1
InChIKey: GTJCSMKAFTVMDC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.62, ALogP 4.92, HBA 5, HBD 0, PSA 72.91, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: OKRCVWDGYMSOAB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 565.65, ALogP 2.78, HBA 9, HBD 3, PSA 140.65, QED 0.44
Compound (SMILES): Nc1nc2c(nnn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: TZUSNKSGVUYSMK-BPOTWFKHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 650.53, ALogP 0.9, HBA 17, HBD 5, PSA 238.01, QED 0.2
Compound (SMILES): NC(N)=NS(=O)(=O)c1ccc(/N=N/N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: NQQSEXFEIMBHSX-SJCQXOIGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 556.58, ALogP 1.96, HBA 8, HBD 3, PSA 189.04, QED 0.22
Compound (SMILES): COc1cc(N(Cc2ccc(F)cc2)C(=O)NCCCn2cncc2C)ccc1OCCN(C)C
InChIKey: JCUIISFSGCSVND-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 483.59, ALogP 4.09, HBA 6, HBD 1, PSA 71.86, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc1N1CCCC1=O
InChIKey: BPLPIPUCLKOTLO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 491.64, ALogP 4.33, HBA 6, HBD 3, PSA 97.8, QED 0.53
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21
InChIKey: CFPUKHGFRSGVPA-GMKZXUHWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 478.68, ALogP 8.44, HBA 4, HBD 1, PSA 102.01, QED 0.16
Compound (SMILES): N=C(NCCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccc(I)cc12
InChIKey: QQRFDAXOQBILMX-BHGWPJFGSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.73, ALogP 4.12, HBA 2, HBD 4, PSA 76.06, QED 0.2
Compound (SMILES): Cn1ccnc1-c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
InChIKey: QHASVSYBXIZBOW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 474.61, ALogP 4.3, HBA 7, HBD 3, PSA 95.31, QED 0.47
Compound (SMILES): CCc1cc(OC)cc2c(/C=N/NC(=N)NCCc3cccnc3)c[nH]c12
InChIKey: ABTYBLAVEQVZGP-DHRITJCHSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 364.45, ALogP 2.82, HBA 4, HBD 4, PSA 98.18, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIKey: UAZZCOHRYBPQRO-UVTNKDQESA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Modulator activity at human Nav1.1 expressed in Xenopus laevis oocytes assessed as elicitation in sodium current measured after 1 to 4 days by two-electrode voltage clamp assay
Measurement: EC50 = 171.5 nM (pChEMBL 6.769999980926514)
Descriptors: MW 3327.84
Compound (SMILES): O=C(NCc1ccc(NS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIKey: NONHTXRHOREFAH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.56, ALogP 5.68, HBA 4, HBD 2, PSA 80.2, QED 0.28
Compound (SMILES): C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)OCC3
InChIKey: KKLPHYVPAGGKQZ-LLVKDONJSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 398.4, ALogP 1.89, HBA 6, HBD 1, PSA 103.49, QED 0.79
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HWCALPUXMJFFAV-RPBSULSISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -80 mV holding potential incubated for 200 secs followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2325.64
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCCO)c2nc(N)ncc2c1
InChIKey: XUCSAZJFGJBQME-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.51
Compound (SMILES): COc1ccc2c(=O)[nH]c3sccc3c2c1
InChIKey: HTTRFYNWHOXUPE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of PARP15 (482 to 678 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 3 hrs by fluorescence based assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 231.28, ALogP 2.75, HBA 3, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: GREAMKHYUKBUBZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.57, ALogP 4.21, HBA 5, HBD 0, PSA 48.91, QED 0.58
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccccn2)c1
InChIKey: BOVJKQTZTZBOBN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.42, ALogP 3.32, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2nc1C
InChIKey: WMUNSTGTIPMDHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 544.64, ALogP 5.03, HBA 9, HBD 1, PSA 109.26, QED 0.37
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccc3ccccc3c2)cc1
InChIKey: ROYPGEHCQOEDBY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 3.41, HBA 3, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): COC[C@H](NC(=O)C(F)(F)c1cccc(Cl)c1)C(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1ccc(OC)cc1
InChIKey: MSGHEXAMBSZQRY-ACRUOGEOSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 621.99, ALogP 3.7, HBA 6, HBD 3, PSA 122.83, QED 0.29
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(N3CCCC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: IEFNSIIZJPZWEA-PWUYWRBVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 520.68, ALogP 2.61, HBA 7, HBD 2, PSA 93.94, QED 0.64
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1cccc(O)c1
InChIKey: HLNXFOVLLWEQOT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 288.31, ALogP 2.97, HBA 5, HBD 2, PSA 95.82, QED 0.76
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccnc1N1CCC2(CCC2)CC1
InChIKey: BJETYECJBZAHNQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 468.62, ALogP 4.28, HBA 5, HBD 1, PSA 82.61, QED 0.71
Compound (SMILES): CN(C)c1nc(=O)n(C2CC2)c2cc(Cl)ccc12
InChIKey: WVOKQZQOMKANKF-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.73, ALogP 2.45, HBA 4, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): Cc1nc(-c2cccc(Nc3nc(C)c(-c4cc5c(c(S(C)(=O)=O)c4)C(=O)N([C@@H](C)C4CC4)C5)s3)n2)n(C)n1
InChIKey: QVMAMHTWFZGLDH-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.71, ALogP 4.52, HBA 10, HBD 1, PSA 122.97, QED 0.35
Compound (SMILES): C=CCSc1nc(Sc2nccs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: KQMGFWDVHOLYJN-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 36.86 nM (pChEMBL 7.429999828338623)
Descriptors: MW 458.59, ALogP 4.93, HBA 10, HBD 0, PSA 90.15, QED 0.19
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(N)nc32)CC1
InChIKey: KQKDPFXCUASUHG-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.62, ALogP 1.4, HBA 9, HBD 1, PSA 99.65, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
InChIKey: CPCIQUZGAVWNBA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 532.62, ALogP 3.78, HBA 7, HBD 2, PSA 107.53, QED 0.56
Compound (SMILES): CCC(=O)N1C(=O)CC(c2cccs2)Sc2ccccc21
InChIKey: NQUADZWQOQMWEJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.44, ALogP 4.25, HBA 4, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: PHNJZUTVNTWWGR-BUHFOSPRSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 344.37, ALogP 5.02, HBA 3, HBD 1, PSA 72.24, QED 0.4
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)cccc1C#N
InChIKey: GAACRSYZQFEIAT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of MTA-bound human PRMT5 co-complexed with MEP50 using biotin labelled histone H4 peptide (1 to 15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.38, ALogP 2.46, HBA 6, HBD 2, PSA 113.38, QED 0.57
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2Cc3ccccc3OC2O)CC1
InChIKey: UJWZWFQUGNBOOP-ZXTYOHMPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.53, ALogP 0.99, HBA 5, HBD 3, PSA 94.14, QED 0.65
Compound (SMILES): NCCCCN(C[C@@H]1Cc2nccnc2CN1)[C@H]1CCCc2cccnc21
InChIKey: UYDSCTCHKJGAFX-PXNSSMCTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.51, ALogP 2, HBA 6, HBD 2, PSA 79.96, QED 0.73
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3c(N)cccc3o2)N1
InChIKey: MOYYRWIODIPBKP-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 21670 nM (pChEMBL 4.659999847412109)
Descriptors: MW 517.93, ALogP 4.18, HBA 9, HBD 5, PSA 167.76, QED 0.24
Compound (SMILES): O=C(O)C1CCN1Cc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIKey: MKYQEAVQAONILU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 480.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.9, ALogP 5.55, HBA 5, HBD 2, PSA 78.6, QED 0.41
Compound (SMILES): CCC(C)(C)c1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: DKIXKCNLXZOQGY-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.64, ALogP 4.51, HBA 4, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)CC2)n1
InChIKey: FNSPQFPPQLTXJW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 516.64, ALogP 3.73, HBA 7, HBD 2, PSA 107.53, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(CC2CCNCC2)C1=O
InChIKey: CRJXHFPQHQYVRK-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as increase in calcium mobilization incubated for 2.5 hrs by cellular based FLIPR assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 395.3, ALogP 2.17, HBA 3, HBD 3, PSA 73.47, QED 0.73
Compound (SMILES): CC1CN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: GSFVZKHXMOGKQL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 494.64, ALogP 3.52, HBA 8, HBD 3, PSA 102.85, QED 0.54
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: IUEFKAHLCBNPMM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.43, ALogP 3.84, HBA 7, HBD 1, PSA 95.58, QED 0.57
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIKey: PQYGXBUKYSOKJA-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 414.4, ALogP 2.05, HBA 8, HBD 2, PSA 145.77, QED 0.67
Compound (SMILES): COC(=O)c1c(CCCCCCCCNc2c3c(nc4ccc(OC)cc24)CCCC3)cccc1OC
InChIKey: PXDDKQXHQWPKJR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 504.67, ALogP 6.91, HBA 6, HBD 1, PSA 69.68, QED 0.2
Compound (SMILES): CCS(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIKey: WKKUZEVZBNXLFJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) by Mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 455.49, ALogP 0.91, HBA 6, HBD 2, PSA 124.09, QED 0.71
Compound (SMILES): O=C(CCS)Nc1ccc(O)cc1
InChIKey: ALGGUDKJDIAIOA-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 197.26, ALogP 1.65, HBA 3, HBD 3, PSA 49.33, QED 0.51
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(F)c3)s2)cc1OC
InChIKey: QFXKPOGXYIUCIO-CDZUIXILSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 730.64, ALogP 7.22, HBA 9, HBD 0, PSA 104.48, QED 0.09
Compound (SMILES): Fc1ccc(CCOc2cc(N3CCOCC3)ncn2)cc1
InChIKey: WQGZLNKHFHBAFO-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 303.34, ALogP 2.07, HBA 5, HBD 0, PSA 47.48, QED 0.85
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c1C
InChIKey: KYJQBCCBRIRDBD-QNGOZBTKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 561.69, ALogP 5.13, HBA 6, HBD 5, PSA 144.39, QED 0.23
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNc3ncnc4c3cnn4-c3ccccc3)cc2)C1
InChIKey: CULJRLFFBRSDOM-JFINJBMXSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 672.86, ALogP 4.43, HBA 9, HBD 3, PSA 151.21, QED 0.2
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: HDFQNQPMGAHQTL-OAQYLSRUSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 45 mins in presence of biotinylated-NAD+ by microplate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 554.66, ALogP 4.4, HBA 8, HBD 2, PSA 133.57, QED 0.34
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Oc5cnccn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: YQASYKFWGLBUJZ-PXXBVHOGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 619.38, ALogP -1.04, HBA 17, HBD 5, PSA 274.81, QED 0.22
Compound (SMILES): Clc1cc(/N=N/c2ccccc2)ccn1
InChIKey: QFVFNQVNZCUQHH-CCEZHUSRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 expressed in CHO cells assessed as activation of channel current in presence of 330 - 380 nm UV irradiation by whole-cell patch clamp electrophysiology
Measurement: EC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 217.66, ALogP 4.15, HBA 3, HBD 0, PSA 37.61, QED 0.55
Compound (SMILES): C=CCNC(=O)Nc1ccc(Nc2ncnc3c2OC(C)(C)C(=O)N3)cc1
InChIKey: ZVYMWBOKDYWNIJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 2.64, HBA 6, HBD 4, PSA 117.27, QED 0.6
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCOCC(F)(F)F)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: SYHLJLZHXZVWRS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 526.52, ALogP 3.59, HBA 6, HBD 0, PSA 58.14, QED 0.36