lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(NNc2ccncc2)ccn1
InChIKey: OFMNXXZKHSYCMQ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 186.22, ALogP 1.92, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): Cc1c(-c2ccc3[nH]ccc3c2)ccc2c1CCNC2=O
InChIKey: CVMCCIUJSPKJJF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 276.34, ALogP 3.43, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2
InChIKey: VARAJTFYIRTKBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate measured in presence of [gamma-33P]-ATP
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 349.39, ALogP 3.07, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): CNCCOc1cc(COc2ccccc2)on1.Cl
InChIKey: NUZZKINCLIHVQA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 248.28, ALogP 1.85, HBA 5, HBD 1, PSA 56.52, QED 0.76
Compound (SMILES): COc1ccc(COCC(O)C[SeH])cc1
InChIKey: FEWSNGJCDCXAGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 275.21
Compound (SMILES): OCCc1cccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)c1
InChIKey: ZQBBCONWIOAVGQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.88, ALogP 5.17, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1CN
InChIKey: KTQMBKPWYIUHEO-NLFPWZOASA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis in presence of 100% human serum pre-incubated for 30 mins followed by CCL22 addition and measured after 60 mins by chemoTX probe based CellTiter-Glo assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 510.47, ALogP 5.22, HBA 7, HBD 1, PSA 96.65, QED 0.51
Compound (SMILES): NS(=O)(=O)CC(=O)NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(C(F)F)c1
InChIKey: DBZZRNAHXDSIJH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 24 hrs by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.44, ALogP 0.89, HBA 9, HBD 4, PSA 172.8, QED 0.1
Compound (SMILES): C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5cccc(Cl)c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
InChIKey: AJNXRYLTABACFI-APPDUMDISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phosphorylation after 2 hrs by AlphaScreen SureFire Phospho-ERK1/2 assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.37, ALogP 2.96, HBA 7, HBD 2, PSA 102.06, QED 0.61
Compound (SMILES): O=C(c1cc2ccc(Cl)cc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: BQOOCNJGXJVXRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 384.87, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): Cc1cccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C(N)=O)n3c2)n1
InChIKey: IRFYJXPFDRTUSQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFBR2 kinase domain (unknown origin) incubated for 1 hr by HTRF analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 382.37, ALogP 2.93, HBA 6, HBD 1, PSA 91.1, QED 0.57
Compound (SMILES): Cc1c(C(=O)NCc2ncccc2F)ncn1CCNCCc1nc2ccccc2[nH]1
InChIKey: BZEXUPCNANUOSL-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 421.48, ALogP 2.36, HBA 6, HBD 3, PSA 100.52, QED 0.36
Compound (SMILES): N#CCC(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: KAKHSXDCTSKUFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.19, ALogP 4.57, HBA 3, HBD 1, PSA 52.89, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(C(c2ccccn2)N2CCOCC2)cc(C(C)(C)C)c1
InChIKey: BUIDABRHQGPDPS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.55, ALogP 5.1, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): COc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIKey: WQEUCWAEHCWTPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.51, ALogP 4.5, HBA 4, HBD 0, PSA 42.01, QED 0.63
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4cnccc4[nH]3)CC2)cc1
InChIKey: XVJBBDPXCJMUFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): COc1cc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc(C(F)(F)F)c1
InChIKey: BGHIDEKWEGCINK-GCRSFRQPSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 810.18, ALogP 5.29, HBA 7, HBD 7, PSA 216.02, QED 0.07
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C(=O)NC3CCCC3)[nH]c3ccc(C)cc23)cc1
InChIKey: OGRSNEFWEINPMM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 375.47, ALogP 4.71, HBA 2, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(F)c1F
InChIKey: CZAVTENZZQJZMH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 362.36, ALogP 2.74, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: JTTSTAXQEWUOEM-FPWPIVABSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1049.74
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIKey: KZDFKXHSGQQXNG-SANMLTNESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (catalytic domain 1058 - 1620 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 668.76, ALogP 5.57, HBA 9, HBD 2, PSA 91.43, QED 0.29
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccccc1Cl
InChIKey: NGGXDQCJATZIPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1O
InChIKey: FDFAANVTJYONPP-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.46, ALogP 4.15, HBA 5, HBD 1, PSA 59, QED 0.53
Compound (SMILES): N=C1NC(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
InChIKey: ZTDVAFBPHUYMFS-KPKJPENVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta H350L mutant (2 to end residues) at 10 uM using phospho GS2 peptide as substrate after 40 mins by [gamma-33ATP] radiometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 315.31, ALogP 2.99, HBA 6, HBD 2, PSA 109.23, QED 0.51
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3c(c2)ncn3C)c2cc[nH]c2c1=O
InChIKey: WZSQCCTZFYLIKW-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.5, ALogP 2.93, HBA 6, HBD 1, PSA 85.15, QED 0.49
Compound (SMILES): COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIKey: TTYJSEXJXBHJKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal His6-tagged RORgamma (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of biotinylated co-activator SRC1-4 peptide recruitment by alphascreen assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 565.46, ALogP 5.53, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): COc1ccc([C@H]2c3cccc(c3O)NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)C[C@@H]2C)cc1
InChIKey: BCYYXUYECZFJDC-JYVZLIHVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 20 hrs by fluorescence polarization assay
Measurement: IC50 = 119.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 636.79, ALogP 6.1, HBA 8, HBD 3, PSA 138.57, QED 0.26
Compound (SMILES): Cl.NOC(CCc1ccccc1)c1ccccc1F
InChIKey: DCWOSDQHHDKHBZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 245.3, ALogP 3.39, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: DUVAJAQBLXNKBJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 490.48, ALogP 4.96, HBA 6, HBD 2, PSA 96.36, QED 0.29
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CSc1cc(C(F)(F)F)ccc1-2
InChIKey: FYVCDVOMCFOXPU-SLEUVZQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132C mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition and measured for 60 mins in presence of NADPH by diaphorase/resazurin-based fluorescence assay
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508.5, ALogP 5.14, HBA 8, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C1=NCCN1C(NC(=O)c1cccnc1)=N2
InChIKey: UFZHZUCJLDSWSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal His-tagged truncated human PI3Kgamma (deltaN 1 to 108 residues) after 2 hrs in presence of [33P]ATP by BetaPlate liquid scintillation counting analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 351.37, ALogP 1.59, HBA 7, HBD 1, PSA 88.41, QED 0.91
Compound (SMILES): CN1CC=C(c2nsnc2OCCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)CC1
InChIKey: XFGSFWFIJFNGQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 712.97, ALogP 5.46, HBA 10, HBD 1, PSA 97.38, QED 0.23
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C4(O)CCOCC4)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: CYDUEONTVTZMHC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: Compound dilution series were prepared in DMSO via an approximately 3-fold serial dilution. Compound dilutions were added directly into white, low-volume assay plates (Perkin Elmer Proxiplate 384 Plus#6008280) using a Labcyte Echo in conjunction with Labcyte Access and Thermo Multidrop CombinL robotics. Compounds were then suspended in eight microliters (μL) of assay buffer (20 mM Sodium Phosphate, pH 6.0, 50 mM NaCl, 1 mM Ethylenediaminetetraacetic acid disodium salt dihydrate, 0.01% Triton X-100, 1 mM DL-Dithiothreitol) containing His-tagged bromodomain, Europium-conjugated anti-His antibody (Invitrogen PV5596) and Alexa-647-conjugated probe.The final concentration of 1× assay mixture contained 2% DMSO, 12 nM His tagged BRD4 (BDI_K57-E168) and 100 nM probe or 4 nM His tagged BRD4 (BDII_E352-M457) and 30 nM probe, and 1 nM Europium-conjugated anti-His-tag antibody, and compound concentrations in the range of: 49.02 μM-0.61 nM or 0.98 μM-0.15 nM.After a one-hour equilibration at room temperature, TR-FRET ratios were determined using an Envision multilabel plate reader (Ex 340, Em 495/520).
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 533.6, ALogP 4.83, HBA 6, HBD 3, PSA 105.58, QED 0.33
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2ccc(-c3cc[nH]n3)cn2)C1
InChIKey: MDHNLPXYWGDMFU-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.31, ALogP 0.59, HBA 6, HBD 2, PSA 106.93, QED 0.8
Compound (SMILES): CN(Cc1cnc2ccccc2n1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: OOEISRKKKNEDPE-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.44, ALogP 4.27, HBA 6, HBD 0, PSA 67.69, QED 0.47
Compound (SMILES): Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1
InChIKey: AROOGPVJRFLMEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells transduced with MEF2-responsive transcription element assessed as reduction in MEF2 transcription by measuring luciferase signal after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 529.57, ALogP 3.59, HBA 8, HBD 1, PSA 100.71, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: JFNLGDMELPOWTB-VLSRZGDXSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 3422.84
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(Cl)c1
InChIKey: FDAPRYCWYHFAOE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.82, ALogP 3.12, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): Fc1ccc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)cc1
InChIKey: BOTWVGZGMDPRCO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 501.64, ALogP 5.16, HBA 8, HBD 2, PSA 69.21, QED 0.38
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(C)cc12
InChIKey: OZDZKNVFRWJEKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 225.29, ALogP 3.36, HBA 2, HBD 1, PSA 33.61, QED 0.71
Compound (SMILES): COc1cc(CCNc2nc(I)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: BWDZEHXVRWXHDH-IIFPJAJBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 523.33, ALogP 1.71, HBA 9, HBD 4, PSA 125.55, QED 0.28
Compound (SMILES): Nc1nc(NC(=O)Nc2ccc(C(=O)O)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NYQIKAJRNMNPOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 417.41, ALogP 0.84, HBA 8, HBD 5, PSA 195.32, QED 0.4
Compound (SMILES): OC(CC1c2ccc(Cl)cc2-c2cncn21)C1CCCCC1
InChIKey: QGHQVXDKDPJMIN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 316.83, ALogP 4.44, HBA 3, HBD 1, PSA 38.05, QED 0.91
Compound (SMILES): CC(O)CCN1C[C@H]2c3c(c4ccccc4n3C(=O)OC(C)(C)C)C[C@@H](C1=O)N2C(=O)CC1CCC(F)(F)CC1
InChIKey: LRZJXBYZUAUSBQ-JUQRWGLSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulator activity at GLP-1R in human 1.1B4 cells in presence of EC20 level of GLP1(9-36)NH2 incubated for 30 mins by HTRF cAMP assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 559.65, ALogP 5.05, HBA 6, HBD 1, PSA 92.08, QED 0.55
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnn1
InChIKey: RIMNYGJVCCUIFM-SSZFMOIBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 454.45, ALogP 5.44, HBA 5, HBD 1, PSA 77, QED 0.56
Compound (SMILES): NC(=O)C[C@H]1COc2cc(F)cc(F)c2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: FDNJKRDYTFEETA-NSHDSACASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence polarization assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.34, ALogP 1.58, HBA 5, HBD 2, PSA 110.96, QED 0.81
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOCCOCCOCc2cn(CC(Cn3cc(COCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)(Cn3cc(COCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)Cn3cc(COCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: HKWNJSZEONLFSN-LMMASZARSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Udorn/307/1972 H3N2)
UniProt: P0DOF9
Assay: Binding affinity to zanamivir/oseltamivir resistant recombinant Influenza A virus (A/Moscow/10/99(H3N2)) Neuraminidase N2 E119V/I222L double mutant expressed in baculovirus infected insect cells measured up to 400 sec by surface plasmon resonance analysis
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 2418.39
Compound (SMILES): NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2N)s1
InChIKey: KXYZUHWTUZWYCN-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.59, ALogP 3.32, HBA 7, HBD 4, PSA 145.13, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NC(=O)c1nc3n(n1)[C@H](c1ccccc1)CC3)C(=O)N2C
InChIKey: BYIAQRCCSCOROB-ICSRJNTNSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of mouse RIPK1
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 431.5, ALogP 2.53, HBA 6, HBD 1, PSA 89.35, QED 0.69
Compound (SMILES): Cn1cc(-c2ccc3[nH]c(C(=O)N[C@@H]4CCN(C#N)C4)cc3c2)cn1
InChIKey: UMJNRKKTDHUXSS-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 334.38, ALogP 1.85, HBA 5, HBD 2, PSA 89.74, QED 0.72
Compound (SMILES): C#CCOc1cccc(-c2cc(-c3cccc(OCC#C)c3)nc(N)n2)c1
InChIKey: NAAXPHRHTWEELC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as reduction in production of H202 using acetylcholine as substrate incubated for 15 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.4, ALogP 3.42, HBA 5, HBD 1, PSA 70.26, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: OALLANDKXULXOD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 543.5, ALogP 6.89, HBA 6, HBD 0, PSA 50.08, QED 0.23
Compound (SMILES): CC(C)CC[C@H](NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2N)s1)C(N)=O
InChIKey: CZAWAFOUKZUPDT-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 469.57, ALogP 1.86, HBA 8, HBD 4, PSA 158.02, QED 0.35
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cncc(-c3cccc4[nH]ccc34)c2)cc1
InChIKey: KKMZWHRTQLNOCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.85, QED 0.57
Compound (SMILES): NCCCc1nnc(Cc2c[nH]c3ccccc23)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: HIBXMVVDJHBBHN-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST4 receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 4.6, HBA 4, HBD 2, PSA 72.52, QED 0.46
Compound (SMILES): CC(C)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: QWIKWRWSWFBJEY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 373.46, ALogP 4.43, HBA 6, HBD 1, PSA 78.85, QED 0.56
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIKey: GXSSUFRMGVMARC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 531.1, ALogP 5.81, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(COC[C@@H](O)CO)ccn4)C3)cc2OC)cc1
InChIKey: BEZUEVSUTKZIJJ-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 506.6, ALogP 3.34, HBA 7, HBD 2, PSA 101.35, QED 0.39
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(Cc2cccc(-c3ccccc3)c2)CC1
InChIKey: OHHURVPXRFSQKN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 505.64, ALogP 3.91, HBA 6, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: UFWJGUUHERHCOL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK2 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 502.48, ALogP 4.9, HBA 6, HBD 2, PSA 102.32, QED 0.37
Compound (SMILES): CCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3Cl)CCC(F)(F)CC2)CC1.Cl
InChIKey: QUFYYZXGFRBXPS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 498.42, ALogP 3.64, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCCCN4CCCCCC4)cc3)cc(=O)c2c1
InChIKey: UKIGXRPAJQOYHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins prior to substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 433.59, ALogP 6.58, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): Cc1ccc(O)c2c1C[C@H](C)OC2=O
InChIKey: YETSBBYQOFXYGV-ZETCQYMHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 192.21, ALogP 1.8, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CCC1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(-c3ccccc3)cc1)C(=O)N2
InChIKey: NHPVRNNXFZLMPU-IOSLPDJESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate by fluorescence based assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1615.86
Compound (SMILES): CC(C)(C)C(=O)N1CCSC1c1ccccc1
InChIKey: XSCNYCNANXCOJK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 249.38, ALogP 3.31, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c3cccc[n+]3c1C)cn2S(=O)(=O)c1ccccc1.[Br-]
InChIKey: OWCISIJGWMSOHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 3162 nM (pChEMBL 5.5)
Descriptors: MW 418.5, ALogP 3.93, HBA 4, HBD 1, PSA 68.19, QED 0.45
Compound (SMILES): N#Cc1cccc(-n2cc(NC(=O)[C@@]3(F)CCCN(C#N)C3)nn2)c1
InChIKey: NXIXHDVRCMUPTE-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.33, ALogP 1.36, HBA 7, HBD 1, PSA 110.63, QED 0.85
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: BHOZITIWJBGALO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 336.37, ALogP 3.93, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIKey: YCFRZMCRPHNZOC-QAQDUYKDSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.48, ALogP 2.61, HBA 7, HBD 1, PSA 94.38, QED 0.85
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: KOSPWJNYFUWBGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 506.09, ALogP 6.44, HBA 4, HBD 1, PSA 54.46, QED 0.27
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cn[nH]c23)cn1
InChIKey: VEIKPAAYZNYDMI-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 417.26, ALogP 3.07, HBA 6, HBD 2, PSA 97.6, QED 0.53
Compound (SMILES): COC(=O)c1c(CCCCCCCC(=O)NO)cccc1OC
InChIKey: LWVOHOLNWJCRTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC fluorogenic substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 774.7 nM (pChEMBL 6.110000133514404)
Descriptors: MW 323.39, ALogP 2.87, HBA 5, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): O=C(Cn1cccc(O)c1=O)NCCc1c[nH]c2ccccc12
InChIKey: NRCSONGNAATKNC-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Competitive inhibition of human recombinant ERAP2 expressed in baculovirus infected sf9 cells using R-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 311.34, ALogP 1.39, HBA 4, HBD 3, PSA 87.12, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: FZAYLBZSNRRXLG-HIIGOLGTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Negative allosteric modulation of 1 uM Rpt5-activated human erythrocytes 20S proteasome chymotrypsin like activity using Suc-LLVY-AMC as substrate measured every 1 min up to 60 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1463.76
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1
InChIKey: MYZKXOBWXUDLLE-QQTULTPQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.91, ALogP 3.35, HBA 5, HBD 2, PSA 104.86, QED 0.59
Compound (SMILES): CN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)co1
InChIKey: HIUWMVYLJFKBQK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.46, ALogP 2.73, HBA 6, HBD 2, PSA 99.94, QED 0.43
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC1CC1CNC(=O)c1cc2ccccc2[nH]1
InChIKey: QKMCUEOKZNEZFG-VNGDJDOVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.53, ALogP 2.97, HBA 5, HBD 3, PSA 96.27, QED 0.57
Compound (SMILES): O=C(Nc1ccccn1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: JBEGMPIGGRHQTR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse N2A cells harboring NBRE by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 315.34, ALogP 3.04, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): COP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1cccc(C(F)(F)F)c1
InChIKey: SKJQQRJMSKMAJY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO1 expressed in Escherichia coli assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.3, ALogP 2.81, HBA 8, HBD 4, PSA 133.9, QED 0.13
Compound (SMILES): O=C(CCCN1CCC(O)(c2cccc(Cl)c2)CC1)c1ccc(F)cc1
InChIKey: DSUPVFQPRMPPAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cc(C(=O)O)c4ccn(C)c4c2)C3=O)cc(C)c1Cl
InChIKey: KRPZNIACIZJAQA-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs in presence of 1% fetal bovine serum by TR-FRET assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 712.68, ALogP 9.01, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1csc2ccccc12
InChIKey: OHCHVWXRKNGTQR-NWLBSPLSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): Cc1cc(N)nc(CCc2c(F)c(F)cc(CCCN(C)C)c2F)c1
InChIKey: ZAJCMGYRPZNQGR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 351.42, ALogP 3.67, HBA 3, HBD 1, PSA 42.15, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: PMWATBVZJCKXLV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.58, ALogP 3.68, HBA 7, HBD 0, PSA 59.31, QED 0.4