lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cn(C)c4cc(C(=O)O)ccc24)C3=O)cc(C)c1Cl
InChIKey: YTOHMGKVIJYDIR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): NP(=O)(OCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)N(CCCl)CCCl
InChIKey: PLUOKMHXJSTGCQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 564.81, ALogP 6.19, HBA 6, HBD 2, PSA 102.6, QED 0.14
Compound (SMILES): Cc1ccc([C@H]2C(=O)N([C@H]3CC[C@H](N)CC3)[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: TTXJPBZNVLUHPV-YSFYHYPLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.47, ALogP 3.8, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): Cc1cccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)c1
InChIKey: BBCRZUZTNSERNN-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.52, ALogP 3.73, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): Cc1ccc(N2CCN(C)CC2)c(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: ZUSJHSCJJANLHP-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 = 1779 nM (pChEMBL 5.75)
Descriptors: MW 455.57, ALogP 4.64, HBA 5, HBD 3, PSA 89.18, QED 0.42
Compound (SMILES): O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@@H]1O
InChIKey: YEFWGWMTWXWDMD-NFWFBJQFSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-1,1'-sulfanediyl-di-beta D-galactopyranoside from human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 729.71, ALogP 0.85, HBA 16, HBD 6, PSA 209.99, QED 0.1
Compound (SMILES): CC(C)N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: WPATZGLBVSBHBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 329.44, ALogP 2.09, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): CS/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GDSSETOTAPQCDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 546.51, ALogP 5.22, HBA 4, HBD 1, PSA 100.48, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](C)COc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)cc2)o1
InChIKey: FXIMMOHKNCBHMQ-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate and measured after 2 hrs by scintillation counting analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 422.48, ALogP 4.83, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4ccc(Cl)c(Cl)c4)cc3)cc2n1
InChIKey: FLYHDJWABMRYPV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 179.6 nM (pChEMBL 6.75)
Descriptors: MW 440.36, ALogP 5.99, HBA 4, HBD 3, PSA 75.86, QED 0.34
Compound (SMILES): c1ccc(CN2CC[C@@H]3C[C@@H]2c2cc(N4CCOCC4)ccc23)cc1
InChIKey: PEVJAEWZDBAABH-XMSQKQJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor Binding Assays: Receptor binding assays were performed by the Psychoactive Drug Screening Program (PDSP) at Chapel Hill, N.C. The assay protocol book can be accessed free of charge at: website pdsp.med.unc.edu/PDSP %20Protocols %20II %202013-03-28.pdf, which is incorporated by reference in it's entirety for all purposes. Briefly, Sig1Rs and Sig2Rs were sourced from homogenates of Guinea pig brains and rat livers, respectively. Assessment of Sig1R binding affinity was determined via competition binding assays with the radioligand [3H]-(+)-pentazocine. Sig2R binding affinity was determined through competition binding assays using the radioligand [3H]-ditolylguanidine in the presence of (+)-pentazocine to block Sig1R binding sites. For primary binding results, non-specific binding in the presence of 10 mM is set as 100% inhibition; total binding in the absence of haloperidol is set to 0% inhibition. The radioactivity in the presence of the test compound is calculated with the following equation and expressed as a percent inhibition: % inhibition=(sample CPM non-specific CPM)/Total CPM−non-specific CPM)×100. The normalization process is carried out in Prism or Excel. To determine secondary binding results, CPM/well are pooled and fitted to a three parameter logistic function for competition binding in Prism v 5.0 to determine IC50 values, which are converted to Ki according to the Cheng-Prusoff equation.
Measurement: Ki = 3777 nM (pChEMBL 5.420000076293945)
Descriptors: MW 334.46, ALogP 3.96, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OCCCCOc1cc(cc2c1NC(=O)CC2)N3
InChIKey: SASZUXRNQTXQCM-SFHVURJKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.51, ALogP 3, HBA 9, HBD 2, PSA 116.81, QED 0.53
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCC(c3ccccc3)C2)c1
InChIKey: DUVLGZHVLHPLOD-QXMHVHEDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.44, ALogP 2.69, HBA 3, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2cccc(Cl)c2)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: IEYYHWFOJFXPGP-OFQAEJFBSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 609.06, ALogP 4.55, HBA 6, HBD 4, PSA 161.54, QED 0.15
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: UNVBFURIHRAGGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 444.57, ALogP 4.2, HBA 9, HBD 3, PSA 90.89, QED 0.41
Compound (SMILES): CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1
InChIKey: ZWNJXGBYRPSQML-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at recombinant human M1 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 < 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 442.56, ALogP 4.63, HBA 5, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): C[C@@]1(c2cc(CNC3CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: ORANLJDZFUCKMO-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 311.4, ALogP 2.88, HBA 4, HBD 2, PSA 50.41, QED 0.9
Compound (SMILES): CC(C)c1c[nH]c2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
InChIKey: BMDKUTRDPMRROC-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 301.44, ALogP 3.37, HBA 4, HBD 2, PSA 56.84, QED 0.91
Compound (SMILES): N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1Cl
InChIKey: ZFEDARIKGLHKFD-ABAIWWIYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 370.8, ALogP 2.35, HBA 7, HBD 2, PSA 129.75, QED 0.85
Compound (SMILES): COc1ccc(C2c3ccc4cccnc4c3Oc3nc4c(c(N)c32)CCCC4)cc1
InChIKey: UIYNBKZEXYKPIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.49, ALogP 5.39, HBA 5, HBD 1, PSA 70.26, QED 0.42
Compound (SMILES): CCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: HEXGKPRMUKYMCW-ZDCRXTMVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Inhibition of beta-galactosidase derived from human peripheral blood mononuclear cell lysate using 4-methylumbelliferyl beta-D-galactopyranoside as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 217.31, ALogP -0.13, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@@H](O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: CAYKXAFYYYAPJS-GXSJLCMTSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 318.22, ALogP 0.66, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
InChIKey: NROVFAZNNKPZNQ-YZSQISJMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.53, ALogP 2.6, HBA 10, HBD 2, PSA 104.29, QED 0.23
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C1CC1
InChIKey: YBOYWYPZUYVOHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 540.48, ALogP 5.31, HBA 3, HBD 1, PSA 100.48, QED 0.35
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
InChIKey: ABOBMBIQQPJTMJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc21
InChIKey: INRQRAGIFFPFRI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.42, ALogP 4.87, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1
InChIKey: IGATXMWTNQVGPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 450.39, ALogP 4.54, HBA 3, HBD 2, PSA 65.2, QED 0.58
Compound (SMILES): Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIKey: DMKVQMFONHHNMZ-HUESYALOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1131.8
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: SRHAVXMMGYCXPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 461.63, ALogP 6.58, HBA 5, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): COc1ccccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl
InChIKey: ZSJZFQYZRPVDMF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 377.45, ALogP 2, HBA 7, HBD 1, PSA 72.28, QED 0.75
Compound (SMILES): CN(C)Cc1ccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c(Cl)ccc2c1
InChIKey: VDBJPTBJJMQNOW-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 429.91, ALogP 4.6, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ncn2)c(OC)cc1N(C)CCN(C)C
InChIKey: IFOIDOQJOBWHQI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1cccc(Cl)c1
InChIKey: HWFVVNKKOCWCTM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 304.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(CC3CCCN3)c2n1
InChIKey: LVJGPCQGQKMJHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 439.08, ALogP 2.8, HBA 4, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: AQBOZCORBWWYIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 2014 nM (pChEMBL 5.699999809265137)
Descriptors: MW 634.74, ALogP 5.02, HBA 8, HBD 3, PSA 125.01, QED 0.22
Compound (SMILES): CCc1cc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2F)ccn1
InChIKey: AWJWSLQQMDYKEK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 422.89, ALogP 5.89, HBA 5, HBD 0, PSA 52.31, QED 0.39
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CO)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: SJDNHDHNOASAEM-KRWDZBQOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 381.43, ALogP 1.91, HBA 5, HBD 3, PSA 102.23, QED 0.39
Compound (SMILES): CC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4C)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIKey: RWZJXPSNVCNPSC-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST fused recombinant JAK2 (831 to 1132 amino acids) (unknown origin) expressed in insect cells using ATP and peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 505.6, ALogP 3.51, HBA 8, HBD 3, PSA 107, QED 0.35
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: HSOKCUGGHUTWKY-ZETCQYMHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 475.82, ALogP 3.26, HBA 9, HBD 3, PSA 151.19, QED 0.4
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncnc2)cn2ncnc12
InChIKey: CBMXXEDRQZKTGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac 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 351.3, ALogP 2.1, HBA 8, HBD 1, PSA 107.19, QED 0.6
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccn4n3)CC2)cc(C(F)(F)F)n1
InChIKey: UXRJVZYJCCSIAH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2-long receptor expressed in CHO cell membranes
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): Cc1nc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3)sc1C
InChIKey: YTYGGAMSIPLXDR-GOSISDBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 422.58, ALogP 3.6, HBA 8, HBD 3, PSA 86.72, QED 0.37
Compound (SMILES): CC(C)=CCC/C(=C/CC/C(C)=C/CCC1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O
InChIKey: QKXAGRZCXAYBQX-WDZAAMDOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK-Quencher as substrate after 60 mins by FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 424.58, ALogP 7.13, HBA 3, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)CS2)cc1
InChIKey: JDFAVXKRIKTDMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.38, ALogP 0.1, HBA 5, HBD 2, PSA 101.62, QED 0.82
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-USCONSEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin) assessed as inhibition constant in presence of Levorphanol
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccccn4)cc3)c12
InChIKey: CFDOBTIFMPKBRD-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 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.38, ALogP 3.97, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: HBTSUJUYQYGOLI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) expressed in human A2058 cells assessed as inhibition of LPC-induced cell invasion after 20 hrs by calcein-AM dye based matrigel-mediated Boyden chamber assay
Measurement: IC50 = 1478 nM (pChEMBL 5.829999923706055)
Descriptors: MW 469.27, ALogP 3.68, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: GWXHRPHWKBXZGG-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 449.52, ALogP 5.44, HBA 4, HBD 0, PSA 48, QED 0.48
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC4CCCC4)cc3)c12
InChIKey: YLOORDZYGNCPIR-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 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 335.41, ALogP 4, HBA 3, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3C4CC5CC(C4)CC3C5)C2=S)CN1
InChIKey: YWXKEURVSUMZSF-VTEGQJLWSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45446
Assay: Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 520.83, ALogP 6.3, HBA 3, HBD 1, PSA 30.87, QED 0.26
Compound (SMILES): CC(=O)Nc1onc(C)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LPLPEJCRMCTILK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 207.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.32, ALogP 1.26, HBA 5, HBD 2, PSA 115.29, QED 0.88
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: QDPAOFJRNBDFSD-USRGLUTNSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain USA300)
UniProt: Q2FDU6
Assay: Inhibition of CrtN in methicillin-resistant Staphylococcus aureus LAC USA300 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 353.47, ALogP 6.25, HBA 2, HBD 0, PSA 16.38, QED 0.41
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)Nc3ccc(F)cc3)c2)c1
InChIKey: TXTWMOYDDSJLQU-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 337.35, ALogP 3.72, HBA 4, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OYSGIRFYBSBJLU-HCSNEJDQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 495.6, ALogP 3.66, HBA 6, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(OCC)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: NPHURCPHYKYTCE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR3 (399 to 806 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.39, ALogP 5.65, HBA 8, HBD 2, PSA 103.83, QED 0.31
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21
InChIKey: PXYXJSKWHPGJFP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: MNK Biochemical Enzymatic Assay: Compounds are screened for MNK inhibition using the ADP-Glo kinase assay kit (Promega, catalogue No. V9101). All kinase reactions are performed in Reaction Buffer E (15 mM HEPES pH7.4, 20 mM NaCl, 1 mM EGTA, 10 mM MgCl2, 0.1 mg/ml BGG, and 0.02% Tween-20). Final MNK1 reactions contained 10 nM recombinant MNK1 (Life Technologies, PR9138A), 100 μM MNK substrate peptide Ac-TATKSGSTTKNR-NH2 (amino acid sequence shown SEQ ID NO: 1) (American Peptide Company), 300 μM ATP, and varying concentrations of the inhibitory compound of interest. Final MNK2 reactions contained 3 nM recombinant MNK2 (Life Technologies, PV5607), 50 μM MNK substrate peptide Ac-TATKSGSTTKNR-NH2 (amino acid sequence shown SEQ ID NO: 1) (American Peptide Company), 10 μM ATP, and varying concentrations of the inhibitory compound of interest. Final DMSO concentration in each reaction is 1%.Kinase reactions are carried out in 96-well half-area white flat-bottom polystyrene plates in a final volume of 25 μl. MNK1/2 enzymes are pre-incubated with compound and peptide substrate for 5 minutes prior to the addition of ATP. After the addition of ATP, kinase reactions are incubated at room temperature for 40 minutes. Reactions are subsequently stopped by the addition of 25 μl of ADP-Glo Reagent and incubating for an additional 40 minutes. The final luminescent signal used for kinase activity readout is produced by the addition of 45 μl of Kinase Detection Reagent (ADP-Glo kit, Promega) and incubating for 40 minutes. The luminescent signal is detected using a Victor 2 multilabel counter (Perkin Elmer) and the concentration of compound necessary to achieve inhibition of enzyme activity by 50% (IC50) is calculated using signals from an 8-point compound dilution series.
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 254.29, ALogP 2.2, HBA 4, HBD 2, PSA 66.91, QED 0.86
Compound (SMILES): CCCn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncn1
InChIKey: NVEGMPXYWCBLOA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 495.51, ALogP 4.71, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): CC(=O)NC(C)c1ccc2nc(N3CC(Oc4cccc(OCC5CC5)c4)C3)oc2c1
InChIKey: OQORVSGUAORZBX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate and measured after 2 hrs by scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 421.5, ALogP 4.08, HBA 6, HBD 1, PSA 76.83, QED 0.59
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(-c3ncc[nH]3)n[nH]c2c1
InChIKey: HOKZBBUPCLVJDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged human recombinant JAK3 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 304.35, ALogP 3.89, HBA 3, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3)cc12
InChIKey: RZAIWUITRQUFPP-SANMLTNESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 420.52, ALogP 5.75, HBA 4, HBD 3, PSA 73.83, QED 0.33
Compound (SMILES): C=CC(=O)N1CCC(Sc2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccccc4)c3)[nH]2)C1
InChIKey: MZWHSHYGPBGOEE-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.59, ALogP 5.9, HBA 5, HBD 2, PSA 73.91, QED 0.32
Compound (SMILES): CC(=O)c1ccc(CN2CCC3(CCNCC3)C2)cc1
InChIKey: LPJNTVSJHIVUNB-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 272.39, ALogP 2.46, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1CN1CC[C@H](O)C1)NO
InChIKey: PZZNYQXMSCXZEE-INIZCTEOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC 3 in human HeLa nuclear extract using HDAC substrate-3 measured after 60 mins by fluorometric analysis
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 363.46, ALogP 2.04, HBA 5, HBD 4, PSA 101.9, QED 0.29
Compound (SMILES): CC(C)c1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: QPJLLWJCQYMGDR-OAQYLSRUSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) by FITC-based caliper assay
Measurement: IC50 < 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 339.48, ALogP 4.35, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](C)COc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)nc2)o1
InChIKey: WVQMYHSGPKOODW-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate and measured after 2 hrs by scintillation counting analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 423.47, ALogP 4.22, HBA 7, HBD 1, PSA 95.71, QED 0.52
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO-1 in IFN-gamma-stimulated human HeLa cells assessed as decrease in kynurenine production after 16 to 24 hrs by PDMAB method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): NC/C=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VUXQRANDPGSPRS-DTDVHRGSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 362.52, ALogP 2.99, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): COc1cc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)cc2ccccc12
InChIKey: JIVRLHBAUUZTNC-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of TMEM16A (unknown origin) expressed in Xenopus laevis oocytes at -60 mV holding potential by voltage-clamp assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.32, ALogP 4.2, HBA 5, HBD 2, PSA 101.7, QED 0.53
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12
InChIKey: YDGQZYCXWPQCTM-SNVBAGLBSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human N-terminal His-tagged KHK expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 120226.44 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 246.31, ALogP 1.48, HBA 4, HBD 2, PSA 65.04, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: DAIVKPCIFVVSGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 533.53, ALogP 5.15, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): O=C1/C(=N/OCc2ccccc2)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: SRSRXUGMICPDQE-OKXWJOIISA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 453.54, ALogP 3.28, HBA 5, HBD 0, PSA 54.37, QED 0.53
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1ncccn1
InChIKey: HZPDRJMICVRKLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 300.37, ALogP 4.18, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCN(Cc4ccc(Br)cc4)CC3)ccc12
InChIKey: QUQIBOOPHFOKQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 457.37, ALogP 4.06, HBA 5, HBD 0, PSA 45.92, QED 0.52
Compound (SMILES): Cc1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)oc2c1
InChIKey: ZZWOZHZSVXUNSZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as area under current curve at holding potential of -90 mV by whole-cell voltage clamp electrophysiology method
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.39, ALogP 1.97, HBA 6, HBD 2, PSA 65.69, QED 0.84
Compound (SMILES): CCN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1N(C)C
InChIKey: NNIIWFQPWSPYRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 462.62, ALogP 5.48, HBA 6, HBD 1, PSA 53.01, QED 0.26
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12
InChIKey: MZCSWWRTOMUDSB-VWLOTQADSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 620.83, ALogP 6.1, HBA 10, HBD 2, PSA 115.58, QED 0.15
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2cnc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIKey: QZVBLNIFHQHIJS-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells by electrophysiology method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 500.58, ALogP 1.41, HBA 9, HBD 1, PSA 130, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: GIHCIISAAHBDCS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells using [ethanolamine-1-3H]AEA as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.67, ALogP 7.9, HBA 4, HBD 3, PSA 90.39, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3cccc(F)c3)c2s1)NO
InChIKey: VMZVONJRTAFTIF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC6 expressed in baculovirus infected High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate measured after 3 hrs
Measurement: IC50 = 42.52 nM (pChEMBL 7.369999885559082)
Descriptors: MW 431.49, ALogP 4.36, HBA 7, HBD 4, PSA 116.24, QED 0.22
Compound (SMILES): COc1ccc(CCNc2nc(NC3CC3)nc3ccccc23)cc1OC
InChIKey: VFNGLFSCRLQIGD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 364.45, ALogP 3.88, HBA 6, HBD 2, PSA 68.3, QED 0.63
Compound (SMILES): CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: UMYATHACFZUSIJ-BBDZFPCASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 592.62, ALogP 1.99, HBA 6, HBD 5, PSA 162.06, QED 0.21
Compound (SMILES): Nc1nc(-c2ccc(OCc3ccccc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: KKJMQBKYGSOHGL-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 = 3704 nM (pChEMBL 5.429999828338623)
Descriptors: MW 409.45, ALogP 3.71, HBA 7, HBD 1, PSA 87.44, QED 0.48
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFWWWKWUCDUISA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 429.48, ALogP 3.06, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3cccc(Cl)c3)CC2)c2ccc(F)cc2)cc1
InChIKey: SZHGPSPMOLWMTN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 2749 nM (pChEMBL 5.559999942779541)
Descriptors: MW 442.94, ALogP 5.55, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: LOOQTQKYFNNQSV-BHVANESWSA-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 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 664.81, ALogP 6.8, HBA 5, HBD 3, PSA 111.1, QED 0.06
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccccc1OCCF.Cl
InChIKey: WJBXLZWYTOSQRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 347.41, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): COC(=O)[C@]12CC[C@@H]([C@@H](C)N)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BPAOPCJIWHFMFP-LAJFLCPKSA-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 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 515.78, ALogP 6.52, HBA 5, HBD 1, PSA 78.62, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: ZRECLGSRJGWTGF-PVGXVSIXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 3391.8