lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@]12C=C[C@]34C[C@]1(C)[C@@H](c1ccccc1)N[C@H]2[C@@]31CCN(C)[C@@H]4Cc2ccc(O)cc21
InChIKey: RGJHUVJQGAAZLK-BZGZDSDCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for its ability to displace [3H]Cl-DPDPE from delta opioid receptor in hartley guinea pig brain membrane in the presence of 100 nM of DPDPE
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 428.58, ALogP 3.95, HBA 4, HBD 2, PSA 44.73, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@@H](NS(=O)(=O)CC(C)C)[C@@H]3c3ccc(Cl)cc3)ccc12
InChIKey: LVDRREOUMKACNJ-GJZUVCINSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Homogeneous Time Resolved Fluorescence (HTRF) assay. Domain start/stop: L14-Q143
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 516.06, ALogP 4.31, HBA 5, HBD 1, PSA 88.48, QED 0.53
Compound (SMILES): C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O
InChIKey: SGEUNORSOZVTOL-CABZTGNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.38, ALogP 1.82, HBA 7, HBD 2, PSA 111.71, QED 0.78
Compound (SMILES): CO[C@]1(CN2CCN3CCCC[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: BJTFTQIBRVBSBH-VCQPVEJUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of recombinant His10-tagged human Bcl-2 (2 to 211 residues) using biotinylated Bim BH3 peptide as substrate incubated for 60 mins by TR-FRET analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 765.46, ALogP 6.44, HBA 8, HBD 1, PSA 91.42, QED 0.36
Compound (SMILES): Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1
InChIKey: PWHIUQBBGPGFFV-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.94, ALogP 2.78, HBA 8, HBD 3, PSA 119.98, QED 0.48
Compound (SMILES): C=CC(=O)N[C@H]1C=C(C)c2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n2C1
InChIKey: MKCYPWYURWOKST-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.45, ALogP 3.32, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): CC(C)(C)N.Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12
InChIKey: UPPAAWQBZQBNIE-USRGLUTNSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.79, ALogP 7.56, HBA 5, HBD 1, PSA 85.33, QED 0.27
Compound (SMILES): CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C
InChIKey: HJFSVYUFOXAVAA-YUAYGMJFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 90 mins in presence of ATP by enzymatic assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 530.68, ALogP 3.13, HBA 8, HBD 3, PSA 126.28, QED 0.2
Compound (SMILES): O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1
InChIKey: ODIUJYZERXVGEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.4, ALogP 4.17, HBA 3, HBD 2, PSA 73.91, QED 0.58
Compound (SMILES): Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1
InChIKey: JNPRPMBJODOFEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.57, ALogP 2.71, HBA 9, HBD 1, PSA 88.41, QED 0.61
Compound (SMILES): Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1
InChIKey: QAYHKBLKSXWOEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Binding affinity to ATR (unknown origin) assessed as inhibition constant
Measurement: Ki < 0.15 nM (pChEMBL 9.824000358581543)
Descriptors: MW 541.56, ALogP 1, HBA 10, HBD 2, PSA 134.22, QED 0.49
Compound (SMILES): C[C@H](Oc1cc2cc(F)ccc2nc1N)c1[nH]c(=O)ccc1-n1cccn1
InChIKey: CLEFVPILGAPOTG-NSHDSACASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 365.37, ALogP 2.97, HBA 6, HBD 2, PSA 98.82, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: IKRKQQLJYBAPQT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 332.31, ALogP 0.36, HBA 6, HBD 3, PSA 117.86, QED 0.7
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIKey: GQCXHIKRWBIQMD-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 522.56, ALogP 4.87, HBA 4, HBD 3, PSA 54.53, QED 0.35
Compound (SMILES): COc1nc(C(=O)NC[C@](C)(O)C(F)(F)F)c(N)cc1C(F)(F)F
InChIKey: USHQRIKZLHNPQR-JTQLQIEISA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in HBE cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.24, ALogP 1.73, HBA 5, HBD 3, PSA 97.47, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: AZSRSNUQCUDCGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 15 mins by HTRF assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 585.71, ALogP 5.08, HBA 10, HBD 2, PSA 113.85, QED 0.17
Compound (SMILES): C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIKey: MZPVEMOYADUARK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubated for 3 hrs by HTRF-based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.5, ALogP 4.53, HBA 4, HBD 1, PSA 85.52, QED 0.59
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1
InChIKey: KOEUOFPEZFUWRF-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 455.52, ALogP 3.91, HBA 7, HBD 1, PSA 95.38, QED 0.46
Compound (SMILES): CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIKey: OCXAGXCMZACNEC-CTWZREHQSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Factor D Assay: Human Factor D (purified from human serum, Complement Technology, Inc.) at 80 nM final concentration is incubated with test compound at various concentrations for 5 min at room temperature in 50 mM Tris, 1M NaCl, pH 7.5. A synthetic substrate Z-L-Lys-SBz and DTNB (Ellman's reagent) are added to final concentrations of 100 μM each. Absorbance at 405 nm (A405) is recorded at 30 second intervals for 30 min using a microplate spectrophotometer. IC50 values are calculated by nonlinear regression of complement Factor D reaction rates as a function of test compound concentration.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.49, ALogP 4.49, HBA 8, HBD 1, PSA 122.97, QED 0.25
Compound (SMILES): Cc1c(-c2[nH]c3ccc(C4CCN(CC(N)=O)CC4)cc3c2C(C)C)cn2ncnc2c1C
InChIKey: SNFVHLQYHFQOEP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications. The percent inhibition is determined as the % reduction in the HEK-Blue signal present in wells treated with agonist plus DMSO alone compared to wells treated with a known inhibitor.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 444.58, ALogP 4.28, HBA 5, HBD 2, PSA 92.31, QED 0.48
Compound (SMILES): C[C@H]1CN(C(=O)CC[C@@]2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1
InChIKey: CMLVKUWQFZQPPS-YUNKPMOVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of human recombinant ADAMTS-1 (AA253 to 734) assessed as cleavage of fluorescent substrate using 5(6)-fluorescein-NH-AELQGRPISIAK-5(6)-TAMRA as substrate incubated for 120 mins by biochemical assay
Measurement: IC50 > 3460 nM (pChEMBL 5.460999965667725)
Descriptors: MW 406.43, ALogP 1.77, HBA 4, HBD 2, PSA 81.75, QED 0.73
Compound (SMILES): CNC[C@@H]1OCCc2ccsc21
InChIKey: ABDDQTDRAHXHOC-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gs-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 21.08 nM (pChEMBL 7.679999828338623)
Descriptors: MW 183.28, ALogP 1.58, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): COC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: UXZAJSZFFARTEI-YRPNKDGESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO cells
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 424.56, ALogP 2.88, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): Cc1cc(Nc2cc3ncccc3c(N[C@@H]3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
InChIKey: DADAEARVGOQWHV-OSYLJGHBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01% Brij-35, 10 mM MgCl2, and 1 mM EGTA). Recombinant GST-tagged JAK enzymes and a GFP-tagged STAT1 peptide substrate were obtained from Life Technologies.Serially diluted compounds were pre-incubated with each of the four JAK enzymes and the substrate in white 384-well microplates (Corning) at ambient temperature for lh. ATP was subsequently added to initiate the kinase reactions in 10 μL total volume, with 1% DMSO. The final enzyme concentrations for JAK1, 2, 3 and Tyk2 are 4.2 nM, 0.1 nM, 1 nM, and 0.25 nM respectively; the corresponding Km ATP concentrations used are 25 μM, 3 μM, 1.6 μM, and 10 μM; while the substrate concentration is 200 nM for all four assays. Kinase reactions were allowed to proceed for 1 hour at ambient temperature before a 10 μL preparation of EDTA (10 mM final concentration) and Tb-anti-pSTAT1 (pTyr701) antibody (Life Technologies, 2 nM final concentration) in TR-FRET dilution buffer (Life Technologies) was added. The plates were allowed to incubate at ambient temperature for lh before being read on the EnVision reader (Perkin Elmer). Emission ratio signals (520 nm/495 nm) were recorded and utilized to calculate the percent inhibition values based on DMSO and background controls.For dose-response analysis, percent inhibition data were plotted vs. compound concentrations, and IC50 values were determined from a 4-parameter robust fit model with the Prism software (GraphPad Software). Results were expressed as pIC50 (negative logarithm of IC50) and subsequently converted to pKi (negative logarithm of dissociation constant, Ki) using the Cheng-Prusoff equation.Test compounds having a higher pKi value in each of the four JAK assays show greater inhibition of JAK activity. Compounds of the invention tested in this assay typically exhibited pKi values between about 7 and about 10.3
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 402.51, ALogP 3.73, HBA 7, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): CC(C)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: MTOUOUSKXWSTAX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse BMDMs assessed as reduction in LPS/ATP-induced IL-1beta release preincubated for 30 mins in presence of LPS followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.49, ALogP 2.95, HBA 5, HBD 2, PSA 93.09, QED 0.84
Compound (SMILES): COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F.O=S(=O)(O)c1ccccc1
InChIKey: AWZCBGWZNHQCIZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me1 substrate by TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 451.48, ALogP 3.2, HBA 7, HBD 1, PSA 97.17, QED 0.65
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: WDHOIABIERMLGY-CMJOXMDJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.52, ALogP 4.31, HBA 5, HBD 2, PSA 60.08, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1
InChIKey: FWZAWAUZXYCBKZ-NSHDSACASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481S mutant (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 479.43, ALogP 3.43, HBA 6, HBD 3, PSA 125.26, QED 0.45
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIKey: UCJZOKGUEJUNIO-IINYFYTJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) expressed in Escherichia coli BL21 Star (DE3) using IRS1_pY1172(dPEG8)pY122 incubated for 30 mins by fluorescence based DIFMUP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.96, ALogP 2.17, HBA 9, HBD 3, PSA 129.2, QED 0.68
Compound (SMILES): c1ccc(CN2CCN(CC3CSCS3)CC2)cc1
InChIKey: YEBCMFLMLQEJBU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 294.49, ALogP 2.61, HBA 4, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)oc2c1
InChIKey: XIKITIBPZYVXQL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 254.25, ALogP 3.71, HBA 4, HBD 0, PSA 69.17, QED 0.52
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC[C@@H]2CF)c(Cl)c1Cl)C(F)(F)F
InChIKey: JOBFZMGKEFCXAH-NWDGAFQWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 649.52, ALogP 4.42, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): Nc1nc(N2CCC(N3Cc4ccncc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: OCSUHJZRJCUEHY-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.95, ALogP 2.91, HBA 7, HBD 2, PSA 96.19, QED 0.64
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)CC1
InChIKey: QFMDFBRPJRPXLV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.53, ALogP 1.76, HBA 9, HBD 1, PSA 93.92, QED 0.48
Compound (SMILES): CCOC(=O)/C=C/c1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O
InChIKey: RAVORUYEYALLKT-XBXARRHUSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli BL21 using L-Trp as substrate incubated for 30 mins by enzymatic assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 364.33, ALogP 2.65, HBA 6, HBD 0, PSA 78.26, QED 0.41
Compound (SMILES): C[Si]1(C)C[C@@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1.O=C(O)C(F)(F)F
InChIKey: PGOCUMIEUZYJSO-GSWLFNFOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to recombinant human integrin alpha5 (Phe42 to Tyr995 residues) beta1 (Gln21 to Asp728 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 616.75
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(F)cc1)OCC1CCNCC1
InChIKey: KCEZOSVHPLHUHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 346.38, ALogP 4.18, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CCOC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HWEPYGBSGLNFBC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of GRP94 (unknown origin)
Measurement: IC50 = 100.46 nM (pChEMBL 7)
Descriptors: MW 459.52, ALogP 3.11, HBA 9, HBD 2, PSA 131.61, QED 0.52
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC(F)(F)C(C)(C)O
InChIKey: LEQZMPAGYNROEK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μL prepared from 15 μL additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.2, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of IRAK4 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assays are ATP, 500 μM; FL-IPTSPITTTYFFFKKK peptide 1.5 μM; IRAK4, 0.6 nM; and DMSO, 1.6%.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 449.53, ALogP 4.39, HBA 7, HBD 4, PSA 99.17, QED 0.41
Compound (SMILES): O=C(/C=C/c1nc2cc(Br)ccc2[nH]1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: ZMUJLMUOPYGXJH-ZHACJKMWSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 504.77, ALogP 6.38, HBA 3, HBD 2, PSA 78.61, QED 0.22
Compound (SMILES): CCN(CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1)Cc1ccccc1
InChIKey: CVSXIGSVQBURIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.62, ALogP 3.43, HBA 4, HBD 1, PSA 83.71, QED 0.47
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccc(S(=O)(=O)c3ccccc3)cc2)CO1.[I-]
InChIKey: JJULADUBKGXRRF-XLCHORMMSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 376.5, ALogP 2.68, HBA 4, HBD 0, PSA 52.6, QED 0.75
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: OQSMQUHQJAWCTB-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): O=c1cc(C2CCCCC2)c2c(C3CC3)[nH]nc2[nH]1
InChIKey: FGXYVPZOBRZUPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 257.34, ALogP 3.18, HBA 2, HBD 2, PSA 61.54, QED 0.87
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](C(=O)N(C)C)CC1
InChIKey: SRKBDTMNOSQJFR-KOMQPUFPSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Binding affinity to wild-type human full length MELK (M1 to V651 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.44, ALogP 5.54, HBA 7, HBD 2, PSA 104.65, QED 0.4
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc2ccccc2c1
InChIKey: LOIJSEMKLMLMGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 3812.9 nM (pChEMBL 5.420000076293945)
Descriptors: MW 554.72, ALogP 4.52, HBA 5, HBD 1, PSA 107.5, QED 0.26
Compound (SMILES): CCN(CC)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: BTVYACKHYXUQPH-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 40 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 576.07, ALogP 6.37, HBA 7, HBD 1, PSA 79.82, QED 0.22
Compound (SMILES): O=C(CCc1ccc(Oc2ccccc2)cc1)C(=O)NCCc1ccccc1
InChIKey: WKTQFPIJLPYHKU-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.45, ALogP 4.34, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): N#CCNCCc1ccc(S(N)(=O)=O)cc1
InChIKey: FQWFYSWCAKLOPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 5547.2 nM (pChEMBL 5.260000228881836)
Descriptors: MW 239.3, ALogP -0.01, HBA 4, HBD 2, PSA 95.98, QED 0.56
Compound (SMILES): CCc1cccc(C)c1N(Cc1ccccc1)C(=O)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: FRKHXJYZIKCHKM-PICSWQFRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from KOR in guinea pig brain membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 496.7, ALogP 6.41, HBA 3, HBD 1, PSA 43.78, QED 0.41
Compound (SMILES): COc1ccc(CC(O)CN2CCN(CC[S+]([O-])C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: RYFOCVWJVOBSPF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 528.67, ALogP 4.03, HBA 5, HBD 1, PSA 59, QED 0.38
Compound (SMILES): CC(C)Cn1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)nc2ccc(C(=O)O)cc21
InChIKey: CLNPVCGPOPKFIF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1183.4 nM (pChEMBL 5.929999828338623)
Descriptors: MW 578.5, ALogP 8.72, HBA 6, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccco1
InChIKey: QGBOZOKKHFLRJF-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 353.21, ALogP 3.4, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2C(=O)O)oc2ccccc12
InChIKey: OMMOTQDVOLFDRL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.31, ALogP 4.08, HBA 3, HBD 3, PSA 91.57, QED 0.68
Compound (SMILES): COc1cc2cc(NC(=O)[C@@H]3CCC[C@H](NCc4ccccc4)C3)c(=O)oc2cc1OC
InChIKey: UGTGSTDFYWUXNH-MJGOQNOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholineiodide as substrate measured for every 30 sec for 5 mins by Ellman's method
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.51, ALogP 4.1, HBA 6, HBD 2, PSA 89.8, QED 0.54
Compound (SMILES): CCN(CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1)Cc1ccccc1
InChIKey: MGJGIGGEGAQZHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.65, ALogP 3.82, HBA 4, HBD 1, PSA 83.71, QED 0.43
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1ccco1
InChIKey: MDMBSLGQHRPNFO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of rat liver COMT using esculetin as substrate by fluorescence based spectrophotometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 331.28, ALogP 2.3, HBA 7, HBD 2, PSA 129.41, QED 0.5
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)NCCC(=O)O)[C@H](c2ccccc2)C1
InChIKey: HHSIFRVTFVPXEK-UXHICEINSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)/Bim interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 355.48, ALogP 4.44, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CNCCc1c[nH]c2cccc(O)c12
InChIKey: MTJOWJUQGYWRHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: Agonist activity at mouse 5-HT2A receptor expressed in Flp-In T-REx 293 cells assessed as induction of Gq-mediated calcium flux incubated for 1 hr by Flou4-AM dye based FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 190.25, ALogP 1.64, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DPYRBTRNWOLMCY-NFBKMPQASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.62, ALogP 1.57, HBA 5, HBD 3, PSA 114.61, QED 0.44
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc5c(c4)C=CS(=O)(=O)O5)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CMDJJRDLUGCOEH-QXAKKESOSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 172.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 503.49, ALogP 0.23, HBA 12, HBD 2, PSA 167.63, QED 0.44
Compound (SMILES): Cc1cc2c(-c3ccco3)cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: NDEORODKVUYMFQ-NHCUHLMSSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: BET mutant TR-FRETassay (BRD3 BD1)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.58, ALogP 3.67, HBA 6, HBD 3, PSA 103.26, QED 0.53
Compound (SMILES): CCN(CCCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: RBALHJMWHWPFDQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 313.51, ALogP 4.95, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)n1)c1ccc(C(F)(F)F)cc1
InChIKey: OXRHDQVFZDVXND-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 551.6, ALogP 5.47, HBA 9, HBD 2, PSA 113.94, QED 0.16
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc(C(F)(F)F)c1
InChIKey: XWSSWUGRNPRNER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 602.75, ALogP 6.89, HBA 6, HBD 0, PSA 56.75, QED 0.18
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIKey: PDNOJYMMZNQRJD-KDOFPFPSSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4c(c3)CNC4=N)c2O)cc1
InChIKey: YJXLTNFWFWJAIE-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human activated factor VII using H-D-Lle-Pro-Arg-pNA as substrate by fluorescence based assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 331.38, ALogP 3.33, HBA 5, HBD 4, PSA 93.92, QED 0.59
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc3[nH]ccc23)c1=O
InChIKey: PDCBJZVPIGAEBL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD2 domain Y386A or Y113A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.41, ALogP 1.63, HBA 4, HBD 3, PSA 95.99, QED 0.64
Compound (SMILES): CCCCn1cc(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)c(C(=O)O)c1
InChIKey: MGDQHMRJRICPJN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor in human adipocytes assessed as inhibition of lipolysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.41, ALogP 2.71, HBA 8, HBD 3, PSA 143.37, QED 0.5
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@H]2C[C@H]2F)c1=O
InChIKey: SEGFWFQHVPYNMS-AZUAARDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.55, ALogP 3.37, HBA 8, HBD 2, PSA 119.11, QED 0.4
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: UAUOCGVRWHXDPG-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 723.62, ALogP 4.62, HBA 8, HBD 2, PSA 142.61, QED 0.38
Compound (SMILES): C#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: FNXUQYGBCDUPKM-LBPRGKRZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 356.4, ALogP 1.74, HBA 3, HBD 3, PSA 91.22, QED 0.73
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@](c2ccccc2)(C2CCCCC2)CO1.[I-]
InChIKey: KCXQZQFPCCHITI-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): Clc1ccc2c3c1OCCN3CCNC2
InChIKey: MYTVVUAXKLOULI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.69, ALogP 1.64, HBA 3, HBD 1, PSA 24.5, QED 0.73
Compound (SMILES): C[C@@H]1c2cccc3c2N(CCNC3)[C@H]1C
InChIKey: FNXSPNNLGYRBKE-UWVGGRQHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.3, ALogP 2.1, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1
InChIKey: MVDAZBJCOWDKRR-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Lactate Excretion Assays: Parasite cultures were seeded in 96-well plates (1% hematocrit, 1-2% starting parasitemia, 100 μL total volume) with varying concentrations of the test compounds in a final concentration of 0.1% DMSO. Plates were cultured for 48 hours before harvesting the culture medium for LC-MS analysis. At harvest, thin smears were taken and examined microscopically to observe any alterations in parasite morphology.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 470.53, ALogP 4.21, HBA 7, HBD 3, PSA 114.05, QED 0.35
Compound (SMILES): COC(=O)C1=Cc2cc(Cl)ccc2OC(=O)C1
InChIKey: SQGJXKVCHUGBEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 252.65, ALogP 2.21, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): N=C(N)c1ccc(Nc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: TZRXNWCLKYWDNH-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of recombinant GST-tagged CARM1 (unknown origin) expressed in Escherichia coli using histone H3.3 peptide as substrate incubated for 120 mins in presence of [3H]-SAM cofactor by radioactive filter plate assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 368.44, ALogP 4.15, HBA 3, HBD 6, PSA 127.56, QED 0.23
Compound (SMILES): COC(=O)C1=Cc2cccc(OC)c2OC(=O)C1
InChIKey: JIWXNBFTWHDBPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 248.23, ALogP 1.56, HBA 5, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): CN(CCCCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: ZIBJYGHZMITECJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 313.51, ALogP 4.95, HBA 2, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CCCCCN(CCCCC)CCC(=O)N(CCc1ccccc1)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: LAVYDIRHIGPPCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 3413.2 nM (pChEMBL 5.46999979019165)
Descriptors: MW 515.76, ALogP 5.02, HBA 4, HBD 1, PSA 83.71, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: ZTHXXPRDWPPMMG-BDOBJAQCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 611.74, ALogP 3.33, HBA 8, HBD 4, PSA 144.45, QED 0.25
Compound (SMILES): Cc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: HONYBLSJNSYWKQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 327.43, ALogP 1.45, HBA 6, HBD 1, PSA 53.4, QED 0.92
Compound (SMILES): COC(=O)C1=Cc2cc(C(C)(C)C)ccc2OC(=O)C1
InChIKey: ABXVMQNUFZZDQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 274.32, ALogP 2.85, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): O=C1Nc2c(O)cc(Cl)cc2C(C#CC2(O)CC2)(C(F)(F)F)O1
InChIKey: WILFXLMJFSKQRP-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Binding affinity to recombinant human C-terminal 4His-tagged CYP46A1 delta(2 to 50) mutant expressed in Escherichia coli in absence of substrate at 24 degC by stopped-flow spectrophotometric method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.68, ALogP 2.89, HBA 4, HBD 3, PSA 78.79, QED 0.5
Compound (SMILES): CN(C)CCCCCSC1=Nc2ccccc2C(CC(=O)NCc2ccc(F)cc2)N1c1ccc(-c2ccc(F)cc2)cc1
InChIKey: MGJWWKFNLMFMAB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 612.79, ALogP 8.35, HBA 5, HBD 1, PSA 47.94, QED 0.16
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3nsc4ccccc34)CC2)nc2ccccn12
InChIKey: XVXFSBQMSJKQKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.59, ALogP 3.49, HBA 8, HBD 0, PSA 58.67, QED 0.4
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: ZRARNIBNWMWCAQ-NSHDSACASA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd > 77000 nM (pChEMBL 4.113999843597412)
Descriptors: MW 617.5, ALogP 4.08, HBA 7, HBD 3, PSA 128.7, QED 0.41
Compound (SMILES): O=C1NC(=O)C(CCCCCCC(F)CF)(Cc2ccccc2)C(=O)N1
InChIKey: WQCYWYOJQMZTMB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 366.41, ALogP 3.23, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KGOHBXPHETUBJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Human Th17 Assay: The human Th17 assay tests the effect of RORγt modulatory compounds on IL-17 production by CD4 T cells under conditions which favor Th17 differentiation. Total CD4+ T cells were isolated from the peripheral blood mononuclear cells (PBMC) of healthy donors using a CD4+ T cell isolation kit II, following the manufacturer's instructions (Miltenyi Biotec). Cells were resuspended in a medium of RPMI-1640 supplemented with 10% fetal bovine serum, penicillin, streptomycin, glutamate, and β-mercaptoethanol and were added to 96-well plates at 1.5×105 per 100 μL per well. 50 μL of compound at titrated concentrations in DMSO were added into each well at final DMSO concentration at 0.2%. Cells were incubated for 1 hour, then 50 μL of Th17 cell differentiation medium was added to each well. The final concentrations of antibodies and cytokines (R&D Systems) in differentiation medium were: 3×106/mL anti-CD3/CD28 beads (prepared using human T cell activation/expansion kit, Miltenyi Biotec), 10 μg/mL anti-IL4, 10 μg/mL anti-IFNγ, 10 ng/mL IL13, 10 ng/mL IL23, 50 ng/mL IL6, 3 ng/mL TGFβ and 20 U/mL IL2. Cells were cultured at 37° C. and 5% CO2 for 3 days. Supernatants were collected and the accumulated IL-17 in culture was measured by using MULTI-SPOT® Cytokine Plate following manufacture's instruction (Meso Scale Discovery). The plate was read using Sector Imager 6000, and IL-17 concentration was extrapolated from the standard curve.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 568.77, ALogP 6.44, HBA 8, HBD 2, PSA 118.21, QED 0.26
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3CC4CCC3CC4)c12
InChIKey: OSPGWPLTUVOFKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 257.34, ALogP 2.85, HBA 2, HBD 2, PSA 61.54, QED 0.82
Compound (SMILES): CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: OEGLVUQKHJHUEU-HEHNFIMWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 224.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 428.37, ALogP 4.42, HBA 5, HBD 1, PSA 77.45, QED 0.67