lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCN(c4cc(C)nc5ncnn45)CC3)n2)cc1
InChIKey: NHPROEHKJVDCPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 561.58, ALogP 4.76, HBA 11, HBD 2, PSA 112.29, QED 0.3
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1cc2cc(C(C)C)c(O)c(O)c2c(C=O)c1O
InChIKey: KCXHDKMLQFEYLA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 504.54, ALogP 6.07, HBA 8, HBD 6, PSA 155.52, QED 0.14
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCC(C)C)cc3)nc2N1c1ccn(C)n1
InChIKey: KRFAHCVCYDZSOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 882.7 nM (pChEMBL 6.050000190734863)
Descriptors: MW 498.61, ALogP 2.78, HBA 9, HBD 2, PSA 125.35, QED 0.49
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2/N=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: PNJWRAGQLDQPNE-ZCTHSVRISA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 541.61, ALogP 5.63, HBA 10, HBD 1, PSA 99.56, QED 0.26
Compound (SMILES): OC(Cn1ccnc1)c1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: BLSSFSDCOMRPNL-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley albino rat brain microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.25, ALogP 3.96, HBA 4, HBD 1, PSA 47.28, QED 0.71
Compound (SMILES): O=C(O)[C@@H](Cc1ccc(I)cc1)[C@@H]1CO1
InChIKey: KKHSFVXVVQHHPI-UWVGGRQHSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 2 mins followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 318.11, ALogP 1.93, HBA 2, HBD 1, PSA 49.83, QED 0.68
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1)c1ccccc1
InChIKey: HMZRSZQIXPNKJY-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 535.6, ALogP 4.27, HBA 6, HBD 3, PSA 106.77, QED 0.26
Compound (SMILES): Cc1oc2c(c1C(=O)OCC(O)CO)C(=O)c1ncccc1C2=O
InChIKey: VYDOWTGEDPJUAU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.28, ALogP 0.27, HBA 8, HBD 2, PSA 126.93, QED 0.65
Compound (SMILES): CC(C)c1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: MZOWKBSAYUJCKQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 657.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 526.04, ALogP 7.97, HBA 5, HBD 3, PSA 92.08, QED 0.19
Compound (SMILES): O=C1NC(=S)NC(=O)C1=C/C=C/c1ccco1
InChIKey: FZPZMDRQJKKBQQ-HNQUOIGGSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 248.26, ALogP 0.75, HBA 4, HBD 2, PSA 71.34, QED 0.46
Compound (SMILES): CCCCN(Cc1ccc(N(O)C=O)cc1)C(=O)Nc1ccccc1
InChIKey: YYIKCNDRTKYPTG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 341.41, ALogP 3.87, HBA 3, HBD 2, PSA 72.88, QED 0.43
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CCCC1=O)CC2)c1ccccc1
InChIKey: LRNXJAKOQFCAJB-ZIADKAODSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 536.59, ALogP 3.92, HBA 6, HBD 2, PSA 108.05, QED 0.37
Compound (SMILES): Oc1ccccc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1
InChIKey: XRAMARWSOYLXKK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 307.33, ALogP 3.92, HBA 3, HBD 2, PSA 53.84, QED 0.6
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIKey: NILPISAXGNKXKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX1 by enzyme immuno assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 486.52, ALogP 6.03, HBA 5, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4ccc(C)o4)sc3n2)c1
InChIKey: XWYPEXLMRBPAJM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.43, ALogP 3.86, HBA 8, HBD 2, PSA 99.09, QED 0.55
Compound (SMILES): CC(Oc1ccnc(Nc2cnn(C3CCN(C)CC3)c2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: PPOIVEWMVYQQQG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 613.08, ALogP 7.03, HBA 7, HBD 2, PSA 84.31, QED 0.21
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4c(F)cccc34)c12
InChIKey: PTAWSJAUFYLDCG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 471.5, ALogP 5.47, HBA 8, HBD 2, PSA 106.68, QED 0.35
Compound (SMILES): C#CCNC1CCc2c(OCCOc3cccc(NC(=O)CCl)c3)cccc21
InChIKey: KHCNTJLQAGROMN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 398.89, ALogP 3.53, HBA 4, HBD 2, PSA 59.59, QED 0.39
Compound (SMILES): CN(c1ccccc1)c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1
InChIKey: NTOMMGWZEZPHSO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 344.41, ALogP 4.32, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): C#CCNC1CCc2c(OCc3ccc4ccccc4c3)cccc21
InChIKey: WKXWUAVDSONYMR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 327.43, ALogP 4.63, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)c1
InChIKey: YUVUIJZKPRPIAE-OYRHEFFESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 553.69, ALogP 3.4, HBA 9, HBD 1, PSA 106.12, QED 0.45
Compound (SMILES): Cc1cnc(Nc2cccc(N3CCN(C)CC3)c2)nc1Nc1cccc(CO)c1
InChIKey: GNERVAJCTQXBQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 404.52, ALogP 3.52, HBA 7, HBD 3, PSA 76.55, QED 0.58
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3ccc(O)cc3)n(-c3ccccc3)c(=O)c12
InChIKey: CNWCEEOZKSRXPX-INIZCTEOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 453.51, ALogP 3.71, HBA 9, HBD 3, PSA 123.36, QED 0.37
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC(C)C3)cc2)Oc2ccc(O)cc21
InChIKey: ABKNJRSWPKAULO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Breast Cancer Cell Viability Assay: MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension (640 cells) was added to each well of a 384 well plate, and the cells were incubated overnight to allow the cells to adhere. The following day a 10 point, serial 1:5 dilution of each compound was added to the cells in 16 μL at a final concentration ranging from 10-0.000005 μM. After 5 days' compound exposure, 16 μL of CellTiter-GLo (Promega, Madison Wis.) was added to the cells, and the relative luminescence units (RLUs) of each well were determined. CellTiter-Glo added to 32 μL of medium without cells was used to obtain a background value. The Percent viability of each sample was determined as follows: (RLU sample−RLU background/RLU untreated cells−RLU background)×100=% viability. % Viability relative to Fulvestrant is calculated as follows: 100−{100*[(100−% viability of Example)/(100−% viability of Fulvestrant)]}.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.54, ALogP 5.49, HBA 5, HBD 2, PSA 62.16, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: NKGPNURNPPOXTJ-GUBAZUDTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OXTR expressed in CHOK1 cells assessed as oxytocin-induced beta-arrestin recruitment pre-incubated for 30 mins before oxytocin stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 889.1, ALogP 3.3, HBA 10, HBD 2, PSA 192.04, QED 0.18
Compound (SMILES): Oc1ccccc1Nc1nccc(-c2c[nH]c3ccccc23)n1
InChIKey: DUVXFOSLZHSJPX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK1 expressed in insect cells using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 302.34, ALogP 4.07, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: UPVZTZZCLFTRRA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.66, ALogP 3.37, HBA 8, HBD 2, PSA 131.11, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccc(O)cc2CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DEHZDKYRUUQLNI-YTAGXALCSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1123.33
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(NN4CCN(C)CC4)c3)c2)cc1
InChIKey: ZXJVFJFMSDXHJO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 459.59, ALogP 4.03, HBA 6, HBD 2, PSA 69.73, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NC2CCCCC2)cc1Cl
InChIKey: QVLTZDXCCQBDLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.91, ALogP 1.84, HBA 5, HBD 4, PSA 121.52, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1
InChIKey: NWVUYWNPEZVRNH-KRWDZBQOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.54, ALogP 0.66, HBA 5, HBD 1, PSA 117.85, QED 0.74
Compound (SMILES): CN1CCN(c2ncnc3oc(-c4ccccc4Cl)nc23)CC1
InChIKey: BZAYQYZZUZPCIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 329.79, ALogP 2.69, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): Nc1oncc1-c1cccs1
InChIKey: GENKXRSVEXRSSI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 166.21, ALogP 1.99, HBA 4, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(Br)c2C(O)C1(F)F
InChIKey: QDJHBOPWDGYCGJ-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 443.62, ALogP 4.45, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): CC(C)(C)[Si](C)(C)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O[Si](C)(C)C(C)(C)C)[C@]3(CC[C@@H]21)CO3
InChIKey: XSXSHQWMZJSEDQ-QRJNCORLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.97
Compound (SMILES): COc1ccc(C(=O)CCc2cc[n+](Cc3cccc(Cl)c3)cc2C(C)=O)cc1OC.[Br-]
InChIKey: CTOQLMIPRDKFIH-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 3198 nM (pChEMBL 5.5)
Descriptors: MW 438.93, ALogP 4.71, HBA 4, HBD 0, PSA 56.48, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl
InChIKey: RJDMKEUKPUTKRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.23, ALogP 2.57, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCCC1)C(=O)O
InChIKey: RKVSHHVBUFXVQV-YUMQZZPRSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 231.25, ALogP 0.06, HBA 4, HBD 3, PSA 109.85, QED 0.6
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3C(F)(F)F)c2)cn1
InChIKey: YWZJCVZZWKAFAZ-IAGOWNOFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 427.36, ALogP 2.41, HBA 7, HBD 2, PSA 111.72, QED 0.73
Compound (SMILES): COc1ccc(C(=O)CCC2C=CN(Cc3cccc(Cl)c3)C=C2C(C)=O)cc1OC
InChIKey: OYPCNXLINUJIIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.94, ALogP 5.44, HBA 5, HBD 0, PSA 55.84, QED 0.49
Compound (SMILES): O=Cc1cccc(OCc2cccc(Br)c2)c1
InChIKey: VLPAVSIRLRIOPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 291.14, ALogP 3.84, HBA 2, HBD 0, PSA 26.3, QED 0.8
Compound (SMILES): FC(F)(F)c1nc2c(-c3ccsc3)cccc2c(Cl)c1Br
InChIKey: PHDKINJOVQZJCF-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human full length NPP3 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.63, ALogP 6.4, HBA 2, HBD 0, PSA 12.89, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)c1cccc(NC(=N)N)c1)c1ccccc1
InChIKey: QYKHSZCOMAXNCJ-DYVFJYSZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 from MDM2 in human U87MG cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 454.49, ALogP 0.56, HBA 5, HBD 7, PSA 186.5, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(CCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIKey: CVFBZTABCOVCDI-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 445.48, ALogP 2.63, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)Nc3cccnc3)C[C@@H]2C1
InChIKey: KLCBXAZJBPDPMO-KLNDWOEFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 537.01, ALogP 6.23, HBA 5, HBD 3, PSA 125.82, QED 0.34
Compound (SMILES): CCCC[C@H](CO)Nc1nc(N)nc2ccccc12
InChIKey: NJBAKXDOLUIMFA-SNVBAGLBSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.34, ALogP 2.17, HBA 5, HBD 3, PSA 84.06, QED 0.74
Compound (SMILES): CN(C)[C@H](CNC(=O)Nc1ccc(C(N)=O)cc1)c1cccs1
InChIKey: KNUSHZZSYZIYLV-CYBMUJFWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 332.43, ALogP 2.27, HBA 4, HBD 3, PSA 87.46, QED 0.76
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)nc2N1C1CCCC1
InChIKey: YOMURATVIWHSOR-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.63, ALogP 4.53, HBA 7, HBD 2, PSA 107.53, QED 0.48
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1F)CC12CC3CC(CC(C3)C1)C2
InChIKey: IGZQZELTOHAHNW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.45, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccn1
InChIKey: ZDFYNSKUMBIVJP-OXJNMPFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 418.5, ALogP 4.4, HBA 7, HBD 1, PSA 93.13, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(Cn3ccc(=O)[nH]c3=O)nn2)cc1
InChIKey: YXJXEAQGRJOQNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 348.34, ALogP -1.19, HBA 8, HBD 2, PSA 145.73, QED 0.61
Compound (SMILES): COc1cc2ncc(-c3ccnc(NC(C)=O)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: MVPHCVPIHSIRNH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in human PBMCs assessed as reduction in MDP-stimulated IL8 secretion measured after 18 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.48, ALogP 2.94, HBA 7, HBD 1, PSA 102.66, QED 0.72
Compound (SMILES): CN(C)/C=N/c1ncnc2c1ncn2CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AAPCROHYRKAMCB-ZVBGSRNCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 395.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.44, ALogP 0.33, HBA 8, HBD 2, PSA 148.46, QED 0.45
Compound (SMILES): CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3cccnc3Cl)c2F)CC1
InChIKey: ZVFCURJQEVIHRN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.9, ALogP 3.42, HBA 8, HBD 1, PSA 98.7, QED 0.67
Compound (SMILES): CC(C)c1ccc(NC(=S)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIKey: GCBFQVKSESVEOZ-AWQFTUOYSA-N
Target: 23S rRNA methylase leader peptide (SINGLE PROTEIN), Escherichia coli
UniProt: P10739
Assay: Inhibition of Escherichia coli ErmC methyltransferase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 382.32, ALogP 5.14, HBA 3, HBD 3, PSA 56.65, QED 0.39
Compound (SMILES): COc1cccnc1-c1nc2ccc(-c3nc4c(C)ncc(C)n4n3)cc2[nH]1
InChIKey: BCKNQKOIVLALNV-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 3.36, HBA 7, HBD 1, PSA 93.88, QED 0.52
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4[nH]ccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: PUFJTHJVWHXPJJ-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.55, ALogP 3.44, HBA 6, HBD 4, PSA 132.88, QED 0.22
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC[C@@H](O)CO
InChIKey: SQWPYMHLYZKCEN-WZONZLPQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
Compound (SMILES): COc1ccc(-c2ccccc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC(C)C)C3CC3)n2)cn1
InChIKey: YQPPLQQLIGRTBF-GOSISDBHSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.6, ALogP 5.51, HBA 6, HBD 1, PSA 92.62, QED 0.41
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2[nH]nnc2c1
InChIKey: ZDOBSAPHUUUOHX-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 527.43, ALogP 4.24, HBA 5, HBD 2, PSA 100.21, QED 0.48
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(Nc3ccccc3)n2)cc1
InChIKey: XMPLGZZDXVDWHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.84, ALogP 3.38, HBA 7, HBD 2, PSA 92.27, QED 0.68
Compound (SMILES): CC(=O)N1CCC(C[C@@H](c2nc3ccc(Cl)cc3n2C)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
InChIKey: LQPNVPFGSAKIGM-LJAQVGFWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 586.09, ALogP 6.18, HBA 6, HBD 0, PSA 87.98, QED 0.24
Compound (SMILES): Cc1cnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)nc1Nc1cccc(CO)c1
InChIKey: XFKUTTZVKNDILK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 476.58, ALogP 3.44, HBA 9, HBD 3, PSA 95.01, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccc([Se]Cc3ccc(S(N)(=O)=O)cc3)cc2)c(OC)c1
InChIKey: XMLWWZDAIUNEJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 505.45
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)nc1
InChIKey: BQXTYXXMADNXBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)NCC(=O)N[C@H](C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O
InChIKey: KKFDCZHTCASZIH-WQSPITHDSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 53040 nM (pChEMBL 4.28000020980835)
Descriptors: MW 1023.29
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(C(F)(F)F)c(O)c3ncccc23)cc1
InChIKey: LYYJBDBNQIZSSM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.35, ALogP 4.1, HBA 4, HBD 1, PSA 67.26, QED 0.74
Compound (SMILES): CN(C)c1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
InChIKey: SZZGENLNNITZSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 611.79, ALogP 3.9, HBA 9, HBD 1, PSA 94.14, QED 0.41
Compound (SMILES): CCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: YSDFUBJDXQXPIB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463.52, ALogP 6.6, HBA 4, HBD 1, PSA 59.42, QED 0.41
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YYNRJPQKRZAORR-IRXDYDNUSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.37, ALogP 2.27, HBA 5, HBD 4, PSA 138.95, QED 0.47
Compound (SMILES): Cc1cc(Oc2ccccc2)c(C)cc1NC(=O)c1c(O)nn2ccccc12
InChIKey: MAABWDSRAWCVBC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.41, ALogP 4.7, HBA 5, HBD 2, PSA 75.86, QED 0.54
Compound (SMILES): Brc1ccc2[nH]c(-c3cncn3Cc3ccccc3)cc2c1
InChIKey: IZXYWGNIIIWKDO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 352.24, ALogP 4.84, HBA 2, HBD 1, PSA 33.61, QED 0.56
Compound (SMILES): CN1C(C(=O)NN=C2CCCC2)=C(O)c2ccccc2S1(=O)=O
InChIKey: LNRQMNJJIVHWMT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 335.39, ALogP 1.59, HBA 5, HBD 2, PSA 99.07, QED 0.8
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)NC4CC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: GGWQNHRNOOCFME-OUHYTZGYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 474.73, ALogP 5.1, HBA 3, HBD 4, PSA 81.59, QED 0.43
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)cc1
InChIKey: ADEWPQIVNWFIED-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): COc1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)c1
InChIKey: RELLPRKUGXVDBP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 360.42, ALogP 4.4, HBA 6, HBD 1, PSA 61.2, QED 0.57
Compound (SMILES): Oc1ccc2c(c1)CCCC(C1CCC(O)CC1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: ORNJMAUSEXCFFI-CGYPVTCASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) Y537S mutant expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 479.64, ALogP 5.89, HBA 4, HBD 2, PSA 52.93, QED 0.52
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1
InChIKey: MXUSGDMIHGLCNC-HNNXBMFYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.33, ALogP 3.71, HBA 5, HBD 1, PSA 87.39, QED 0.76
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC(C)C
InChIKey: PLBFRTZUKAUTAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing Galpha15 assessed as reduction in L-AP4-induced intracellular calcium flux pretreated for 142 secs followed by glutamate addition and subsequent stimulation of L-AP4 for 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 436.39, ALogP 4.21, HBA 7, HBD 1, PSA 87.5, QED 0.6
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)c(CN1CCN(C)CC1)cn2C)c1ccccc1
InChIKey: UVOWGZYVNHHQES-FLWNBWAVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 535.65, ALogP 4.64, HBA 7, HBD 2, PSA 78.84, QED 0.28
Compound (SMILES): CCOc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIKey: AXIJPLLWCGCPLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.45, ALogP 5.04, HBA 6, HBD 1, PSA 82.81, QED 0.43
Compound (SMILES): c1cnc2c(c1)CCC[C@@H]2N(CC1CC1)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1
InChIKey: LVRJXLFKEYVIDK-BVAGGSTKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 431.63, ALogP 3.3, HBA 5, HBD 2, PSA 43.43, QED 0.73
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: UQSVESYMRYILGP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.57, ALogP 4.45, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)c1cccc(C)c1S2
InChIKey: TUAFUWGZCFIOSV-MRXNPFEDSA-N
Target: Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKU0
Assay: Competitive inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by Lineweaver-Burk plot analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.53, ALogP 3.93, HBA 4, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): Cc1cccc(N2CCN(CCNc3cncc(Cl)n3)CC2)c1
InChIKey: JUUSTGOODSLMQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.85, ALogP 2.67, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): Cc1ccc(CSC2=N/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)C(=O)N2C)cc1
InChIKey: NAVNBKFFTKGGPT-IWIPYMOSSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463, ALogP 6.33, HBA 4, HBD 0, PSA 41.9, QED 0.4
Compound (SMILES): COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCC1
InChIKey: GJZHHQPHMYGRDQ-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 429.52, ALogP 3.92, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)o1
InChIKey: IJHKEJHAJRUZLT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 251.29, ALogP 2.86, HBA 4, HBD 1, PSA 64.94, QED 0.78
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: HPOYDHZZGCZYRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.23, ALogP 1.32, HBA 5, HBD 2, PSA 115.56, QED 0.58
Compound (SMILES): CCN(CC)C(=O)Cn1c2ccccc2c2cc(-c3ccccc3OC)ccc21
InChIKey: KJUGBTHIBKTKIG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 137.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 386.5, ALogP 5.34, HBA 3, HBD 0, PSA 34.47, QED 0.45
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: REZHAXYLGBBBRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.28, ALogP 4.03, HBA 7, HBD 2, PSA 92.27, QED 0.63
Compound (SMILES): Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(Br)cc3)n4C)ncnc21
InChIKey: IIGCHZKZMHIAOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.3, ALogP 4.55, HBA 8, HBD 1, PSA 82.68, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(Cl)cc(C#N)c3)cs2)cc1
InChIKey: YNFHFYCRFKATTL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.97, ALogP 4.91, HBA 5, HBD 1, PSA 87.03, QED 0.58
Compound (SMILES): Cl.O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1
InChIKey: QHIVEIQRNTWRHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 10 mins by Ellman's method
Measurement: IC50 = 12.31 nM (pChEMBL 7.909999847412109)
Descriptors: MW 485.46, ALogP 6.61, HBA 4, HBD 2, PSA 66.91, QED 0.25
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4cnccc4c3)=CC[C@@H]12
InChIKey: LWYBRWPKFYZRCO-SBBQFRTFSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 >= 6001 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 399.58, ALogP 6.55, HBA 2, HBD 1, PSA 33.12, QED 0.55
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)cc1OC
InChIKey: HMYUQCISVGNILM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36