lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: KGGLIYIAYDNQKO-MRXNPFEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as upregulation of CD86 levels by ELISA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420.47, ALogP 2.44, HBA 8, HBD 1, PSA 123.2, QED 0.65
Compound (SMILES): Cc1cccc(CN2CCn3cc(-c4nc(Nc5ccnn5C)ncc4C)cc3C2=O)n1
InChIKey: KZNKCUQAIPNSJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.5, ALogP 3.09, HBA 8, HBD 1, PSA 93.76, QED 0.53
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)CC1
InChIKey: NHTBEIFBWSUCGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.49, ALogP 3.07, HBA 8, HBD 1, PSA 97.58, QED 0.48
Compound (SMILES): CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H]2CC(=O)NCc1cccc2ccccc12
InChIKey: AKAGJIKOKUUPPN-XZJHWRHTSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 (unknown origin)-mediated glucose uptake expressed in CHO-K1 cells assessed as reduction in ATP synthesis up to 30 mins in presence of mitochondrial function blocker antimycin A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 671.79, ALogP 5.25, HBA 8, HBD 1, PSA 123.71, QED 0.27
Compound (SMILES): C=CC(=O)NCc1cccc(Cn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIKey: BTTBOQKKUYVCIR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 573.14, ALogP 5.5, HBA 7, HBD 2, PSA 92.15, QED 0.15
Compound (SMILES): Nc1nc(N)c(Cl)c(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)n1
InChIKey: DFVUHSDKNGVARV-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 458.31, ALogP 2.93, HBA 9, HBD 4, PSA 153.42, QED 0.36
Compound (SMILES): FC1(F)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: AWKOHKZMMSJRFV-IZLXSDGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 496.69, ALogP 5.67, HBA 4, HBD 2, PSA 40.19, QED 0.42
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2Cl
InChIKey: PEIASVYGZCGDSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444, ALogP 3.6, HBA 7, HBD 0, PSA 54.26, QED 0.58
Compound (SMILES): CC(=O)NC(C)c1ccc2sc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)nc2c1
InChIKey: NSYATMNGKSZADV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate and measured after 2 hrs by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.57, ALogP 6.14, HBA 6, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZUJZDYCGJDKQJV-GNDHHEKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 950.11, ALogP -1.11, HBA 10, HBD 10, PSA 297.35, QED 0.06
Compound (SMILES): COc1ccccc1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: GLIXAUXHNMOWDS-UNMCSNQZSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.55, ALogP 4.27, HBA 6, HBD 2, PSA 78.05, QED 0.49
Compound (SMILES): O=C1CCc2cc3cc(c2N1)OCCCCO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: CWLCSZMPZYMVMY-IRXDYDNUSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.97, ALogP 3.14, HBA 9, HBD 3, PSA 113.25, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2cc(-c3cnc(SC)[nH]3)ccn2)c1
InChIKey: WTNGOBFGOVXAFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 3511 nM (pChEMBL 5.460000038146973)
Descriptors: MW 383.48, ALogP 4.29, HBA 6, HBD 3, PSA 91.93, QED 0.53
Compound (SMILES): COc1ccccc1CNC[C@@H]1C[C@H]1c1cc(F)ccc1OC.Cl
InChIKey: KNTRIIJGIFKPED-KUARMEPBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(F)cc2)c1
InChIKey: KCBOHEHMSVXCST-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 309.32, ALogP 2.12, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): C#CC[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QCPJTEUURKCRNT-BHIFYINESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 455.5, ALogP 2.03, HBA 4, HBD 4, PSA 135.51, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1
InChIKey: AJXWCTVGYPEXMG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/T670I double mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 508.55, ALogP 3.79, HBA 6, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WQIHSOXKRYCWEW-RMGWGXNZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1681.03
Compound (SMILES): Cc1cncc(-c2cc(Nc3nn(C)cc3C)nc3[nH]cc(C#N)c23)c1
InChIKey: NALYLVDIOYIJLQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human wild type LRRK2 phosphorylation at ser935 expressed in BacMam transduced HEK293 cells after 48 hrs by in-cell Western assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.39, ALogP 3.59, HBA 6, HBD 2, PSA 95.21, QED 0.59
Compound (SMILES): Fc1cccc2[nH]cc(Cc3c[nH]c4cccc(F)c34)c12
InChIKey: CBEURMZFFRNCJY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 282.29, ALogP 4.52, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): Cc1cc(S)c2ncccc2c1
InChIKey: IQQAHBLSCRCHCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 using p-nitrophenylacetate as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.26, ALogP 2.83, HBA 2, HBD 1, PSA 12.89, QED 0.61
Compound (SMILES): Cc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1[N+](=O)[O-]
InChIKey: BHTUUDSDKHJFKW-QHGLUPRGSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.25, ALogP 0.97, HBA 6, HBD 4, PSA 163.99, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)O1
InChIKey: SHKYAELFWYZOMT-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.87, ALogP 3.03, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): COc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: WHXDDBVDBDKPNZ-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): C[C@H](NC(=O)c1cccc(=O)[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: YNJMZRBUMATTLE-UYTHQXMGSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human MOLT4 cell lysate after 1 hr by ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 397.43, ALogP 0.58, HBA 5, HBD 3, PSA 120.66, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: JGFAPAGLUNJXRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 5461 nM (pChEMBL 5.260000228881836)
Descriptors: MW 330.37, ALogP 1.17, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(C)c1O
InChIKey: WWRZTYAWJIMEKC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 360.38, ALogP 4.95, HBA 4, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): COC(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: BJBJSCJDKGVTKQ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 465.44, ALogP 1.19, HBA 7, HBD 2, PSA 119.49, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CN1CCCN(C)CC1)cn2S(=O)(=O)c1ccc(C(C)C)cc1.Cl.Cl
InChIKey: ZOVHVSOYAFHSFK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 455.62, ALogP 4.15, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccccc2C#N)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: JKUCPWHNLSXUQS-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 387.45, ALogP 1.82, HBA 8, HBD 0, PSA 90.94, QED 0.68
Compound (SMILES): CCN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1OC
InChIKey: RHQNSDVBPMZGIM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 463.6, ALogP 5.81, HBA 6, HBD 1, PSA 59, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3cccc(Cl)c3)C=C1C(N)=O)C2
InChIKey: JEGKSGQGZBQTIZ-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 = 14295 nM (pChEMBL 4.840000152587891)
Descriptors: MW 452.94, ALogP 4.12, HBA 5, HBD 1, PSA 81.86, QED 0.68
Compound (SMILES): COCCNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: LPIHDMXDUPXXEU-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 473.96, ALogP 4.29, HBA 5, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cccc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: GBMABQVZFQQUKD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 599.13, ALogP 7.1, HBA 5, HBD 3, PSA 109.24, QED 0.15
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1Cl
InChIKey: REPLRDIJDIZMOD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccc3ccccc3c2)c[nH]1
InChIKey: VXVNVASERGBQNT-DUQPFJRNSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase-b in presence of varying levels of glucose-1-phosphate and constant concentration of glycogen and AMP preincubated for 15 mins with AMP and glycogen followed by glucose-1-phosphate addition by Lineweaver-Burk plot method
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.39, ALogP 0.71, HBA 6, HBD 5, PSA 124.62, QED 0.47
Compound (SMILES): N#Cc1ccc(CNC2CCc3c(sc4ncn(Cc5cccc6cccnc56)c(=O)c34)C2)cc1
InChIKey: QRGAZSXFYMPBRM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human N-terminal GST-tagged SIRT3 (101 to 399 residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC) preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.59, ALogP 4.57, HBA 7, HBD 1, PSA 83.6, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2Cl)c(C)n1
InChIKey: KYHXMYPHFPFAIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 472.9, ALogP 6.83, HBA 5, HBD 0, PSA 52.31, QED 0.32
Compound (SMILES): Nc1nccn2c([C@@H]3CC[C@H](C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: IBIYTZIJGUPNIQ-CVEARBPZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2) (SEQ.ID.NO.: 1), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phosphoTyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10)) compound concentrations.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 510.48, ALogP 4.61, HBA 7, HBD 3, PSA 135.5, QED 0.36
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)c2ccccc2)C1
InChIKey: RAQDGDHKEVCTCH-BETUJISGSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 357.44, ALogP 1.9, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): COc1ccc(Cn2cc(CNc3c4c(nc5ccc(Cl)cc35)CCCC4)nn2)cc1
InChIKey: BTBKEVURFVTCBP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 433.94, ALogP 5.03, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCCOc1cccc(/C=C/C(=O)c2ccccc2)c1.Cl
InChIKey: HUELHFCHSLWDBY-IERUDJENSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 60 mins by DTNB reduction assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 435.53, ALogP 3.35, HBA 8, HBD 2, PSA 115.53, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIKey: SKDBXDGKLQALIZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 597.68, ALogP 4.71, HBA 11, HBD 3, PSA 158.48, QED 0.23
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCOC2)cc1F
InChIKey: VZULMCMVHNUHKQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 391.88, ALogP 3.18, HBA 6, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCCCc4ccccc4)cc3)c12
InChIKey: TXEBERLYUZPASZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 385.47, ALogP 4.69, HBA 3, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): N[C@H]1CC[C@](CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)(c2ccccc2)CC1
InChIKey: ANLVMSBBWJNZSY-QBNMFFNISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as inhibition of dealkylation
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 509.07, ALogP 5.38, HBA 6, HBD 3, PSA 97.11, QED 0.38
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCC(C)C)cc3)c12
InChIKey: BHMBAXJQHSBAHU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 323.4, ALogP 3.71, HBA 3, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCCC3CCCC3)C2=S)CN1
InChIKey: PGUIOSMKYOTJKP-UIOOFZCWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 468.76, ALogP 5.81, HBA 3, HBD 1, PSA 30.87, QED 0.29
Compound (SMILES): COc1ccc(S(N)(=O)=O)c(-c2c(C)noc2NC(C)=O)c1
InChIKey: LOOHHYCFXUTNBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.35, ALogP 1.26, HBA 6, HBD 2, PSA 124.52, QED 0.87
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCC(C)(C)O)cc4)nn3c2)cc1
InChIKey: QEFMCNSQIDKPRX-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat PK-tagged GPR40 expressed in human U2OS cells assessed as EA-tagged beta-arrestin recruitment after 90 mins in presence of 1 % heat inactivated FBS by beta-galactosidase reporter gene assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 513.59, ALogP 5.1, HBA 7, HBD 2, PSA 106.18, QED 0.27
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3)cc(OCC)c1
InChIKey: AHNBGVCKLKOKRF-OAHLLOKOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.56, ALogP 3.69, HBA 8, HBD 3, PSA 92.29, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NO)cc2)CN2CC1C(=O)N(C)C2
InChIKey: MFFAEZWLWWZBNA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal GST-tagged HDAC2 expressed in baculovirus-infected insect cells using RHKK(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 420.47, ALogP 2.15, HBA 6, HBD 2, PSA 87.04, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1B(O)O
InChIKey: IMQJPHJIOZUTFU-KCHLEUMXSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of 20S proteasome in human HL60 cells using Z-nLPnLDaminoluciferin as substrate pretreated for 2 hrs followed by substrate addition by fluorescence assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 559.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3[Se]C3CCOC32)cc1
InChIKey: MPKIHLSBWNUPRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 394.35
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(=O)O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: AMUYUEZTHLLINL-MHMIHQHRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Human SGLT1 Inhibition Assay: Human sodium/glucose co-transporter type 1 (SGLT1; accession number NP_000334; GI: 4507031) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT1-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT1-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT1 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT1 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were also added to cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 482.98, ALogP 3.02, HBA 7, HBD 4, PSA 116.45, QED 0.4
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c3c(c(C(C)=O)c2O)OC(C)(C)C=C3)c(O)c1C(C)=O
InChIKey: FABHBJUSRZUNRG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli MV1190 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 552.66, ALogP 6.79, HBA 8, HBD 4, PSA 133.52, QED 0.2
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(C(=O)Nc3ccc(C)nc3)n[nH]c2c1
InChIKey: CUKXYSDQFPFABZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged human recombinant JAK3 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 418.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 372.43, ALogP 4.45, HBA 4, HBD 3, PSA 90.9, QED 0.49
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccoc3)cc12
InChIKey: WETMJOLJDWHLRW-DEOSSOPVSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.48, ALogP 5.34, HBA 5, HBD 3, PSA 86.97, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: GXSYMODFTMCJLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.44, ALogP 3.26, HBA 4, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc3[nH]c(N)nc3c2)c1
InChIKey: BIOWNCLYQIVDGS-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) by FITC-based caliper assay
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.5, ALogP 4.01, HBA 5, HBD 2, PSA 98.07, QED 0.5
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)CC2CCCCC2)c1F
InChIKey: BIERCEDZMSILQZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.5, ALogP 5.2, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIKey: HACRUNZMGRVXPY-MPYLLPLASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 951.14, ALogP -2.82, HBA 14, HBD 11, PSA 350.65, QED 0.08
Compound (SMILES): C[C@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: SAZKXOYARLGAAI-YSLQJDTESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human platelet-rich plasma assessed as reduction in thrombin-stimulated platelet aggregation preincubated for 3 mins followed by thrombin stimulation measured after 5 mins by aggregometric analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 407.57, ALogP 6.75, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: NQTSCOAKLNPSFQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 421.86, ALogP 3.67, HBA 6, HBD 1, PSA 94.83, QED 0.65
Compound (SMILES): Fc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
InChIKey: YHBNFIZNBIVUBY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 298.39, ALogP 3.99, HBA 3, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc3[nH]cnc3c2)c1
InChIKey: FARVPJMTWVKGMK-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 392.48, ALogP 4.42, HBA 4, HBD 1, PSA 72.05, QED 0.53
Compound (SMILES): CCCCCCCc1ccc(C(=O)NC(=[Se])Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WYOGNDLOWBFNTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 480.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2n[n+]([O-])c3cc4c(cc3[n+]2[O-])CCC4)cc1
InChIKey: WHEKFQIZJBDQNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 401.45, ALogP 0.29, HBA 6, HBD 2, PSA 138.96, QED 0.47
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N(CCO)C(C)C
InChIKey: CDLNQUHBEVLBIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 4.11, HBA 4, HBD 1, PSA 53.43, QED 0.75
Compound (SMILES): Cc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: PSVTZBLEFONQPD-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation (unknown origin)
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.46, ALogP 6.61, HBA 4, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3cc(OC(F)(F)F)ccc23)cc1
InChIKey: RIUFXWHYQAUEAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 303.24, ALogP 4, HBA 3, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](C)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: UTUIDOAJVKTSNZ-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.96, ALogP 7.13, HBA 4, HBD 3, PSA 73.83, QED 0.26
Compound (SMILES): C[N+]12CCCC1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): Cc1sc(-c2noc(N)c2S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: AATRVZNCPJUBRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 533.4 nM (pChEMBL 6.269999980926514)
Descriptors: MW 338.39, ALogP -0.41, HBA 8, HBD 3, PSA 172.37, QED 0.68
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: HKXVKUOGCLJVEZ-GIDUJCDVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as inhibition of insulin-mediated cell proliferation after 6 days by Hoechst 33258 dye-based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 427.54, ALogP 5.94, HBA 3, HBD 2, PSA 60.77, QED 0.49
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C[C@H]1C(N)=O
InChIKey: LDKMYXVTHNNGBM-PPYJAVFUSA-N
Target: Opioid receptor, delta 1b (SINGLE PROTEIN), Danio rerio
UniProt: B3DH72
Assay: Displacement of [3H]DPN from zebrafish delta 1b opioid receptor expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 559.4 nM (pChEMBL 6.25)
Descriptors: MW 953.03, ALogP -5.56, HBA 19, HBD 13, PSA 375.48, QED 0.06
Compound (SMILES): COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: RQNCNKMRDVOARP-HECZBFAXSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate after 30 min by fluorescence assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 466.58, ALogP 4.17, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): OCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1
InChIKey: HLKIWJNLTMGQET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 412.47, ALogP 5.35, HBA 3, HBD 3, PSA 77.59, QED 0.35
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: OYJHLBDEBCETOE-JLHYYAGUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 464.62, ALogP 4.18, HBA 6, HBD 0, PSA 50.08, QED 0.37
Compound (SMILES): CN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: LVGONHNCUNBLGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 405.52, ALogP 5.02, HBA 5, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): CCCS(=O)(=O)N[C@H]1C[C@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: IUEWXNHSKRWHDY-XYPYZODXSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 323.42, ALogP 1.25, HBA 5, HBD 2, PSA 90.98, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NCc1ccccc1
InChIKey: PZBARTUEWCQNSN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in fall armyworm Sf9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 256.31, ALogP 2.73, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): Fc1ccc2[nH]cc(Cc3c[nH]c4ccc(F)cc34)c2c1
InChIKey: BEBUKYWOUXBVEE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as increase in [3H]PSB-1584 binding measured after 6 hrs by scintillation counting method
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.29, ALogP 4.52, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
InChIKey: CXIAQODEXQORTN-NRFANRHFSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 572.74, ALogP 3.91, HBA 11, HBD 2, PSA 124.81, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc32)C1
InChIKey: LYSUCVDWBYXOKH-HFTQHKIXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 473.5, ALogP 3.38, HBA 7, HBD 1, PSA 93.17, QED 0.57
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: YUSNFTGATCSSBA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 3.45, HBA 5, HBD 3, PSA 95.59, QED 0.42
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3ccc(F)cc3F)c2s1)NO
InChIKey: OYSCDGIQONZRML-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC6 expressed in baculovirus infected High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate measured after 3 hrs
Measurement: IC50 = 19.17 nM (pChEMBL 7.71999979019165)
Descriptors: MW 449.48, ALogP 4.5, HBA 7, HBD 4, PSA 116.24, QED 0.21
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: FVGILVJTMOEWMR-UHDJGPCESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain USA300)
UniProt: Q2FDU6
Assay: Inhibition of CrtN in methicillin-resistant Staphylococcus aureus LAC USA300 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.48, ALogP 5.98, HBA 1, HBD 1, PSA 19.03, QED 0.45