lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(F)cc32)cc1
InChIKey: ODAKLUHOELCGDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.43, ALogP 1.12, HBA 5, HBD 4, PSA 125.68, QED 0.46
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1ccnn1C
InChIKey: IJSYXRKKRCMDTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A 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 302.38, ALogP 4.12, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): COC(C)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIKey: GZKNPZYWFSQGAJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 409.31, ALogP 4.2, HBA 3, HBD 1, PSA 62.4, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[C@H](CS)C(N)=O
InChIKey: FSHWQSOPFPLYFF-UGPOCKJXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 4187.69
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CC[C@@H](F)C2)cc1
InChIKey: JHQVYXKYFYMEBW-WINIVTDRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.49, ALogP 4.33, HBA 3, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): CN1CCCC1CCOC(c1cc2nccc(C(=O)O)c2[nH]1)c1ccccc1Cl
InChIKey: FLCRYTPTFPDXRU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Binding affinity to KDM5A ARID/PhD1 domain deletion mutant (1 to 588 residues) (unknown origin) by ITC assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.91, ALogP 4.5, HBA 4, HBD 2, PSA 78.45, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: FDMFGMMTUGXQIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 461.54, ALogP 1.41, HBA 6, HBD 3, PSA 134.07, QED 0.57
Compound (SMILES): CCCC(/C=C1\CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)CCC
InChIKey: GNIYOZALILMSSH-LDADJPATSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCepsilon (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 413.51, ALogP 4.16, HBA 6, HBD 1, PSA 77.76, QED 0.49
Compound (SMILES): Clc1ccc(NC2=NCC3(CN4CCC3CC4)N2)nc1
InChIKey: NBQQSXOLCTUCIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 291.79, ALogP 1.57, HBA 5, HBD 2, PSA 52.55, QED 0.82
Compound (SMILES): O=C1COc2ccc(N3C[C@@H](CO)OC[C@H]3c3ccccc3)nc2N1
InChIKey: LFDYQGVYJNXWSB-KBPBESRZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 1.35, HBA 6, HBD 2, PSA 83.92, QED 0.88
Compound (SMILES): Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4sc(=O)n(C)c4c2)CCC3)cn1
InChIKey: WJHMCLBLUFFBIF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 426.49, ALogP 5.02, HBA 6, HBD 0, PSA 43.06, QED 0.46
Compound (SMILES): CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cncn2C)c1=O
InChIKey: VHGWUSABWIEXKQ-BEBFYNPSSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Isopeptidase Assay for Estimating Inhibitor Potency: FXIIIa activity has been determined using substrate A101 (Zedira GmbH, Darmstadt, Germany), which is based on the N-terminal dodecapeptide of α2-antipiasmin. FXIIIa catalyzes by its isopeptidase activity the release of dark quencher dinitrophenyl at the original substrate glutamine position resulting in fluorescence increase (based on the N-terminal 2-aminobenzoyl fluorescent dye) (Oertel K, HunfekJ A, Specker E, Reiff C, Seitz R, Pasternack R, Dodt J. A highly sensitive fluorometric assay for determination of human coagulation factor XIII in plasma. Anal Biochem 2007; 367:152-8.)Briefly, 12 μL recombinant cFXIII-A2 (T027, Zedira GmbH, Darmstadt, Germany) or FXIII-A2B2 derived from human plasma (T007) (25 μg/mL) and 3 μL human α-thrombin (0.5 U/mL, T056, Zedira) were mixed with 270 μL assay buffer (50 mM Tris-HCl, 10 mM CaCl2), 150 mM NaCl, 5.56 mM glycine methyl ester, 5 mM DTT, pH 7.5) containing 55 μM A101 substrate. The mixture was incubated for 20 min at room temperature to activate FXIII. 15 μL of inhibitor solution (serial dilution from 1.25 μM to 1.25 nM) dissolved in DMSO/assay buffer were added, mixed and the kinetic measurement started after 3 min. Fluorescence emission was monitored at 418 nm (λex=313 nm) and 37° C. for 30 min using a CLARIOstar fluorescence micro plate reader (BMG Labtech, Ortenberg, Germany). For measurements without inhibitor, 15 μL of assay buffer/2% (v/v) DMSO were added. All measurements were performed in triplicate. The respective IC50 values were calculated by non-linear regression using the MARS software package (BMG Labtech).
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 528.61, ALogP 1.38, HBA 9, HBD 3, PSA 153.42, QED 0.25
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cc(Cl)ccc3Cl)ccc2-c2nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: JIPMTXDDGIJWTL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 12.72 nM (pChEMBL 7.900000095367432)
Descriptors: MW 495.37, ALogP 6.82, HBA 4, HBD 1, PSA 85.49, QED 0.29
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])s3)cc2)nc2ccccc21
InChIKey: CLLWIPBKHOHGDG-OEAKJJBVSA-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 tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.46, ALogP 4.07, HBA 7, HBD 1, PSA 102.42, QED 0.22
Compound (SMILES): C[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@@H]1C
InChIKey: HNKLUXSZXIDIAN-NEPJUHHUSA-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 IFNgammaX production measured after 1 hr
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.63
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-n2nccn2)c1
InChIKey: GNXXSBWPJIOWSN-DNVCBOLYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 432.48, ALogP 2.92, HBA 8, HBD 0, PSA 106.16, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: QKHAGBPBKMGGGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 498.54, ALogP 4.35, HBA 8, HBD 2, PSA 118.57, QED 0.38
Compound (SMILES): COc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1
InChIKey: ZFMWNJINDHCOEY-NYBDTYKHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 2052 nM (pChEMBL 5.690000057220459)
Descriptors: MW 414.59, ALogP 4.48, HBA 5, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1OC
InChIKey: CGZOIAGYXKVWFL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 358.4, ALogP 4.45, HBA 6, HBD 1, PSA 69.16, QED 0.57
Compound (SMILES): CCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: DZWXEJKJUCUQAN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 5.97, HBA 0, HBD 2, PSA 31.58, QED 0.45
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(N2CCN(c3ncccn3)CC2)C1
InChIKey: GNGJOXRYUALUAQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 413.32, ALogP 1.91, HBA 6, HBD 0, PSA 61.8, QED 0.71
Compound (SMILES): C[C@@H](N)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GWNHIYKSBLCVKG-NMCQIWJFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 445.73, ALogP 5.77, HBA 3, HBD 3, PSA 66.48, QED 0.51
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1N1CCC(c2ccccc2)C1
InChIKey: PHLGXWORPVBJPM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 442.52, ALogP 2.47, HBA 5, HBD 2, PSA 105.39, QED 0.52
Compound (SMILES): COC[C@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@@H]1COC
InChIKey: UFRHUTDVBLSOCA-RYUDHWBXSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.62, ALogP 1.63, HBA 8, HBD 0, PSA 43.4, QED 0.5
Compound (SMILES): Cc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(=O)[nH]2)cc1
InChIKey: RUPZPROWHNBXDI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.34, ALogP 2.15, HBA 5, HBD 1, PSA 72.16, QED 0.62
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3F)cc2O)n1
InChIKey: ZODSOFCCLUFMST-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 305.29, ALogP 2.54, HBA 6, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccncc3[nH]2)cc1
InChIKey: IPYPRGFJKANZMN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 385.43, ALogP 3.33, HBA 4, HBD 4, PSA 112.9, QED 0.39
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: KHQPTVIEXCRKST-DHUJRADRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 635.76, ALogP 6.99, HBA 4, HBD 2, PSA 99.07, QED 0.11
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: PURIZVGECNGRNW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 2012 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.47, ALogP 5.15, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)C2CCN(C3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: QCDLGHQIVIYWPZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as substrate after 90 mins by fluorimeter
Measurement: Ki = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 347.42, ALogP 3.11, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3cccc(O)c3)cc2c1
InChIKey: OUJLIIYZTCMIGQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 311.29, ALogP 2.76, HBA 5, HBD 2, PSA 88.77, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)/C=C\C(=O)Nc3cccc(C(N)=O)c3)CC2)cc1
InChIKey: MMTOMJQNAPDMIU-KTKRTIGZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 408.46, ALogP 1.64, HBA 5, HBD 2, PSA 104.97, QED 0.71
Compound (SMILES): COc1cc(CCN)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GUUUIDZRGJYTMH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 490.03, ALogP 4.62, HBA 8, HBD 3, PSA 119.23, QED 0.4
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)CCC1
InChIKey: RUMYVPRQDWQCDK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 595.6, ALogP 5.68, HBA 7, HBD 2, PSA 118.51, QED 0.29
Compound (SMILES): COc1cccc(CCC[N+](C)(C)C)c1.[I-]
InChIKey: HYVCZQRSWHTQIS-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 208.32, ALogP 2.33, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): O=C(CCCCC1CCCCC1)NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: ZTMUKXWXXQKIQC-SRABZTEZSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Non-competitive inhibition of recombinant human alpha GAL-A using varying levels of 4-methylumbelliferyl alpha-D-galactopyranoside substrate at pH 7 Lineweaver-burk plot analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.45, ALogP 0.3, HBA 5, HBD 5, PSA 101.82, QED 0.41
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2Cl)c1)C(=O)O
InChIKey: VXJPDNYGDRRXHL-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 607.98, ALogP 5.12, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(F)nn23)c1
InChIKey: WSIMQBVAVXJVGA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.22, ALogP 2.35, HBA 4, HBD 0, PSA 47.26, QED 0.65
Compound (SMILES): O=C1OC2(CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)c2ncccc21
InChIKey: AHCMYYHZZIEMIL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 431.88, ALogP 4.34, HBA 6, HBD 1, PSA 84, QED 0.48
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCC[C@H]3CO)c12
InChIKey: QHWSYXQIIKGPPQ-QMMMGPOBSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.28, ALogP 0.37, HBA 6, HBD 3, PSA 114.85, QED 0.72
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: AATVMVZMTDKRJI-HSALFYBXSA-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 439.54, ALogP 2.85, HBA 4, HBD 4, PSA 135.51, QED 0.35
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(NS(C)(=O)=O)cc21
InChIKey: PIWMULXWWGHQRV-SFHVURJKSA-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 necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.51, ALogP 1.79, HBA 7, HBD 2, PSA 130.84, QED 0.56
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1
InChIKey: DZJMKQGGNOPICT-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 350.43, ALogP 2.65, HBA 6, HBD 1, PSA 89.93, QED 0.78
Compound (SMILES): CCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1c[nH]c2ccccc12
InChIKey: FBUMKRRRONRQCL-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 518.66, ALogP 4.03, HBA 5, HBD 3, PSA 103.53, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(/C=C/c4cc(C)cc(C)c4)cc3)ncc2Cl)c1
InChIKey: LCOGDKCUNMDLPF-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 497, ALogP 7.58, HBA 5, HBD 2, PSA 76.14, QED 0.19
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: IOUYPIOSYKKFLZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): CN(C)c1ccc(NCc2ccc3ccc(N)nc3c2)cc1
InChIKey: UCJBEZKWHTZZPA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 292.39, ALogP 3.5, HBA 4, HBD 2, PSA 54.18, QED 0.77
Compound (SMILES): CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIKey: JKDGKIBAOAFRPJ-ZBINZKHDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.37, ALogP 1.58, HBA 5, HBD 2, PSA 103.54, QED 0.81
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C2CC2)cc1
InChIKey: ZIHSVEYTPNFEAT-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 346.41, ALogP 2.71, HBA 5, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: YNUWPTLFSONZGL-SIWYQVBTSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1529.77
Compound (SMILES): Cc1cncc(-c2cc3c(-c4cccc(N5CCCNCC5)n4)nsc3cn2)n1
InChIKey: YXICKOJWVBGVKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 403.52, ALogP 3.32, HBA 8, HBD 1, PSA 79.72, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIKey: HQGBVBNVYJPSRF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in rat adipocytes assessed as reduction in lipolysis by measuring glycerol concentration incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.21
Compound (SMILES): CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1
InChIKey: XFOJNFIRBOHRKD-XCMZYABDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using sulfaphenazole as substrate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 549.88, ALogP 1.83, HBA 10, HBD 3, PSA 158.18, QED 0.23
Compound (SMILES): COc1cc(Br)c(/C=C2\CC(C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)cc1OC
InChIKey: IZHPQHLLMBTVPM-VNIJRHKQSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly preincubated with enzyme followed by GTP addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 471.4, ALogP 5.65, HBA 5, HBD 0, PSA 61.31, QED 0.54
Compound (SMILES): N#CCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: IZGLJWSFZFSIQD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.5, ALogP 6.03, HBA 5, HBD 2, PSA 77.39, QED 0.28
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cnc(F)c(F)c2)cn2ncnc12
InChIKey: RRJSTOLWZPFHFR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.29, ALogP 2.98, HBA 7, HBD 1, PSA 94.3, QED 0.54
Compound (SMILES): O=c1c(-c2ccsc2)c[nH]c2c(-c3ccccn3)cnn12
InChIKey: AMPDVLJTHKQJOP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]RO15-1788 from recombinant rat GABAalpha2 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 294.34, ALogP 2.81, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIKey: HMUQTPOZAOWEQH-RUDMXATFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase-2 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 370.35, ALogP 3, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: FUKXWEHSTNDKRH-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 503.69, ALogP 2.59, HBA 5, HBD 0, PSA 50.34, QED 0.58
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: LGKVEEDZMZBMEV-JVRMVBBZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 500.72, ALogP 6.67, HBA 4, HBD 1, PSA 80.67, QED 0.44
Compound (SMILES): C[C@@](c1ccc(-c2cnc(N)nc2)cc1)(c1noc(N2CCC(O)CC2)n1)C1CC1
InChIKey: YHOZAQINMVCOBA-QFIPXVFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 406.49, ALogP 2.79, HBA 8, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): c1ccc(CCN2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: ZEIBSGCMGHPJJP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 480.66, ALogP 4.49, HBA 6, HBD 0, PSA 50.08, QED 0.3
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Br)c5)ncnc43)C2)n1
InChIKey: QYLYUTQSYHCBOD-HDICACEKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 492.38, ALogP 4.04, HBA 7, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: FAKBMFDMEOVEBF-QRKBBRQHSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1275.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2C(F)(F)F)CC[C@]314
InChIKey: HOPWDLRMFCRVSM-BOWFPTEESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 644.67, ALogP 4.39, HBA 7, HBD 1, PSA 109.52, QED 0.4
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccns2)C3)ccc2c1COC2=O
InChIKey: BTXAEQIAULLECJ-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.52, ALogP 2.76, HBA 7, HBD 1, PSA 65.9, QED 0.8
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CC4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: OMLDLYZJTZFVBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 484.56, ALogP 3.15, HBA 8, HBD 1, PSA 114.65, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: XWRUUTNWJFLIIN-GBBSSUJGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1838.24
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Oc2cccc(-c3cccc(C(N)=O)c3)c2)CC1
InChIKey: HQDIIIDLDYDDHJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 488.59, ALogP 3.76, HBA 6, HBD 2, PSA 97.13, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(Nc3ncnc4cc(OC)c(OC)cc34)n[nH]2)cc1
InChIKey: ZHRZUJDEOZWDOA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin T expressed in insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 3.79, HBA 7, HBD 2, PSA 94.18, QED 0.53
Compound (SMILES): Cc1cn2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)nc2c(C)n1
InChIKey: TVJPLGCKQZRBMI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.45, ALogP 2.35, HBA 6, HBD 1, PSA 65.77, QED 0.77
Compound (SMILES): Oc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1
InChIKey: KITYXUGKWPDMSJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.46, ALogP 5.07, HBA 6, HBD 2, PSA 83.82, QED 0.42
Compound (SMILES): CCCCCCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1
InChIKey: AVZCFCKDKZNMPU-FSSWDIPSSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 347.54, ALogP 4.39, HBA 3, HBD 2, PSA 55.48, QED 0.55
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)cc2)c1
InChIKey: KEHOCJQBAQEQIW-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.41, ALogP 5.85, HBA 3, HBD 3, PSA 82.7, QED 0.38
Compound (SMILES): CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1Cc1ccc(OCc2ccccc2F)cc1
InChIKey: GPPNNHAMNOFOTG-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDMX (1 to 134 residues) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 577.06, ALogP 6.14, HBA 7, HBD 3, PSA 117.95, QED 0.14
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NJOSOKXINHGJAI-BWKMBEOJSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1814.26
Compound (SMILES): Nc1nc(-c2ccc(O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: MDIQQNWAXLRRDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): O=C(NCCc1cn[nH]c1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: XLDRYKLVYHCCSJ-ICSRJNTNSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.51, ALogP 3.02, HBA 6, HBD 3, PSA 97.5, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc(N3CCCCC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1
InChIKey: MVAMMSLMLAOOLV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 474.61, ALogP 5.5, HBA 7, HBD 4, PSA 110.86, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCN(C)CC3)c(O)c1)O2
InChIKey: BQJUWCUFUNRLRW-JJFYIABZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 410.47, ALogP 2.77, HBA 7, HBD 1, PSA 71.47, QED 0.76
Compound (SMILES): O=c1c(/C=N/c2ccccc2O)coc2ccccc12
InChIKey: YWMJDEBHNRALLR-RQZCQDPDSA-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 p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 265.27, ALogP 3.25, HBA 4, HBD 1, PSA 62.8, QED 0.72
Compound (SMILES): Cc1cc(Cl)cc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: KDWZGXWBBPBEFR-BJMVGYQFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in tamoxifen-sensitive human MCF7:WS8 cells assessed as inhibition of estradiol-induced response after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 478.95, ALogP 7, HBA 5, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)c2ccncc2)c1O
InChIKey: GIFOPBUVHUUYQO-LICLKQGHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 10 mins followed by substrate addition measured for 15 mins by spectrophotometric method
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 285.3, ALogP 1.95, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): N=C1NCCN1Cc1ccncc1
InChIKey: GDYYNCOCTRHJIE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 176.22, ALogP 0.42, HBA 2, HBD 2, PSA 52.01, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O
InChIKey: XGGKXZLMFNTAIQ-DOBVYHFCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated K-Ras G12C mutant (unknown origin) assessed as reduction in SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 2545.06
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CC2CCCCC2)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: QVEPKOTWIJQVBS-IDCDJFNKSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1937.49
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1cccc(Br)c1
InChIKey: QUCYFNBWYXSWAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 655.41, ALogP 6.71, HBA 3, HBD 1, PSA 100.48, QED 0.19
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2c1
InChIKey: VYTJGUNWINJKES-DHZHZOJOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 3215.9 nM (pChEMBL 5.489999771118164)
Descriptors: MW 566.59, ALogP 3.66, HBA 10, HBD 2, PSA 142.39, QED 0.13