lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: KANJVYYGBUDVHT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE incubated for 15 mins by Ellman's method
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 396.53, ALogP 3.96, HBA 5, HBD 1, PSA 53.01, QED 0.49
Compound (SMILES): C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21.F[B-](F)(F)F
InChIKey: QJIQQDHJZNJCAK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 270.36, ALogP 4.48, HBA 0, HBD 0, PSA 3.88, QED 0.35
Compound (SMILES): O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-QMMMGPOBSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorbic acid (10 mM), methylene blue (5 μM) and human recombinant IDO1 enzyme (prepared as described in Rohrig et al. J Med Chem, 2012, 55, 5270-5290; final concentration 5 μg/mL) without or with the IDO1 inhibitory compounds provided herein at the indicated concentrations (total volume 112.5 μL). The reaction was initiated by the addition of 37.5 μL of L-Trp (final concentration 100 μM) at room temperature. The reaction was conducted at room temperature during 15 minutes and stopped by the addition of 30 μL of 30% (w/v) trichloroacetic acid.To convert N-formylkynurenine into kynurenine, the reaction mixture was incubated at 65° C. for 30 min. Then 120 μL of 2.5% (w/v) 4-(dimethylamino)-benzaldehyde in acetic acid were added and the mixture incubated for 5 min at room temperature. Kynurenine concentrations were determined by measuring the absorbance at 480 nm. A standard curve was made with pure kynurenine. The IDO1 activity was measured as described above using ten serial concentrations of the IDO1 inhibitory compounds provided herein. Data were fitted using the Prism software (GraphPad Software, Inc.).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: KAENFKKOUQCPPE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM levels preincubated for 30 mins followed by calcein AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(C5CCN(C)CC5)cc4)nc3N)c2cc1OC
InChIKey: WUUMPUXBJDJUOV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin stimulated INSR phosphorylation in human HeLa cells preincubated for 1 hr followed by insulin addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 460.54, ALogP 3.36, HBA 10, HBD 2, PSA 116.24, QED 0.45
Compound (SMILES): CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: MIABPWGZSAFDDC-RTMXLORFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 755.88, ALogP 0.15, HBA 8, HBD 8, PSA 253.14, QED 0.08
Compound (SMILES): COc1cccc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
InChIKey: ILUSUPVARROJDY-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topo2alpha incubated for 30 mins by SYBR safe DNA stain based decatenation assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 445.5, ALogP 4.32, HBA 7, HBD 2, PSA 85.49, QED 0.45
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WOXOFZPIPNQHKA-AEISUSGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 397.3
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: NFYOODCIQOKJEY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST-tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus expression system using CSKtide as substrate after 90 mins
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 495.37, ALogP 6.49, HBA 6, HBD 2, PSA 85.37, QED 0.29
Compound (SMILES): CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C
InChIKey: SQGLEZDWHPDRDX-NZQKXSOJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of juxtamembrane region deficient recombinant human N-terminal His6-tagged/GST-tagged TrkA (498 to 796 residues) expressed in baculovirus infected Hi5 cells using TK substrate after 60 mins by HTRF assay
Measurement: IC50 = 37163.3 nM (pChEMBL 4.429999828338623)
Descriptors: MW 499.56, ALogP 4.09, HBA 6, HBD 2, PSA 80.65, QED 0.46
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)NCCN)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: FTANKQIZJOHADH-JVRMVBBZSA-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 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 500.77, ALogP 5.09, HBA 4, HBD 3, PSA 92.42, QED 0.5
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH]c(-c4ccccc4)cn3c2=O)cc1
InChIKey: MIGXWMDQJSZTOR-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 334.34, ALogP 1.85, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): CC(=O)Nc1cc(-c2cc(S(N)(=O)=O)c(C)s2)no1
InChIKey: RJYIYDGTQURBHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 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 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 301.35, ALogP 1.32, HBA 6, HBD 2, PSA 115.29, QED 0.89
Compound (SMILES): CCc1ccc(Cn2c(=O)n(CC3CC3)c(=O)c3c2nc2cc(OC)ccn23)cc1
InChIKey: VSOZZMAKGFIDLM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 404.47, ALogP 2.84, HBA 7, HBD 0, PSA 70.53, QED 0.5
Compound (SMILES): CCC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: GMLMSLMBQSBHGN-FRKPEAEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 441.57, ALogP 6.33, HBA 3, HBD 2, PSA 60.77, QED 0.44
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: MRZZVWZLVGNCBE-FJQRSJHESA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue cells assessed as induction of NF-kB transcriptional activity after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 535.59, ALogP 1.06, HBA 9, HBD 4, PSA 169.36, QED 0.19
Compound (SMILES): Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2ccc(Cl)cc12
InChIKey: HFBCNFAEWHBUEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated VEGFR2 phosphorylation at Y165 residues in HUVEC preincubated for 1 hr followed by VEGF addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 516.05, ALogP 4.5, HBA 9, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): O=c1c2cc(F)c(NCCN3CCCCC3)cc2nc2n1CC/C2=C\c1ccc(OCc2ccccc2)cc1O
InChIKey: DKSGSPBPOORQOR-JJIBRWJFSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 540.64, ALogP 5.66, HBA 7, HBD 2, PSA 79.62, QED 0.3
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FQGGNELGQIQAHB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]NMS from human mAChR1 receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 408.53, ALogP 3.23, HBA 6, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCCCCCCCCc1cccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)c1
InChIKey: LWFXECNSBRLPGL-HKBOAZHASA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 333.52, ALogP 4, HBA 3, HBD 2, PSA 55.48, QED 0.6
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: BHZWLXJZXDGAGY-LIWUZWDESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 874.02, ALogP 1.55, HBA 8, HBD 11, PSA 289.75, QED 0.04
Compound (SMILES): O=C(c1csc(-c2cccc(F)c2Cl)n1)N1CCOCC1
InChIKey: UGYHYKJPPXOROF-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 326.78, ALogP 3.08, HBA 4, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): NC(=O)c1cccc(-c2ccc(OC(=O)NCCCCN3CCN(c4ccccc4)CC3)cc2)c1
InChIKey: QDNDGTZHSMYBCZ-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 472.59, ALogP 4.14, HBA 5, HBD 2, PSA 87.9, QED 0.46
Compound (SMILES): CN(C)C/C=C/C(=O)NCc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1
InChIKey: CYUWWIBJDNHBIU-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 570.67, ALogP 6.83, HBA 4, HBD 3, PSA 89.7, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)C)c(O)c1)O2
InChIKey: OHQQAOGBRHYAEP-UWVJOHFNSA-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 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.39, ALogP 3.09, HBA 6, HBD 1, PSA 68.23, QED 0.83
Compound (SMILES): CCCc1cc(C(=O)N2CCC(c3cc(-c4cnn(C)c4)cc(C)n3)C2)[nH]n1
InChIKey: YFFSYLDTZXRIBZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 378.48, ALogP 3.1, HBA 5, HBD 1, PSA 79.7, QED 0.74
Compound (SMILES): CCCS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: JXXOAWDMPAWACX-TXEJJXNPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 322.43, ALogP 2, HBA 5, HBD 1, PSA 78.95, QED 0.88
Compound (SMILES): O=C(NC1CCCCCC1)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: AILULJUPNHYCLE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 <= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.24, ALogP 4.93, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: MVXSCYCMCQNCFC-LBPRGKRZSA-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 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 289.39, ALogP 0.1, HBA 3, HBD 5, PSA 113.91, QED 0.28
Compound (SMILES): COC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CLJZLDBGGLGZDB-LPTQZCDUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12.6 after 30 mins by fluorescence polarization assay
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 498.43, ALogP 3.61, HBA 5, HBD 0, PSA 79.81, QED 0.61
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: UTTWFQUHUQLZGF-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.47, ALogP 3.58, HBA 6, HBD 1, PSA 89.93, QED 0.53
Compound (SMILES): CCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O)CC2(C)C
InChIKey: OWKVMNZTKAZLGY-IEBWSBKVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.6, ALogP 2.88, HBA 5, HBD 1, PSA 68.78, QED 0.65
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(N)(=O)=O
InChIKey: WPXGIUPWYVACRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human Carbonic anhydrase 5A assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 401.51, ALogP 2.97, HBA 5, HBD 1, PSA 93.36, QED 0.71
Compound (SMILES): Cc1cc(-c2n[nH]c(CNc3ccc(Cl)cc3)n2)ccn1
InChIKey: JULPCELVMFIVQD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 299.77, ALogP 3.44, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): CC1(O)C2CC3CC1CC(C2)C3(CC(=O)N1CC(O)C1)c1ccc(F)cc1
InChIKey: GDRALBLNEBOPGA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 373.47, ALogP 2.47, HBA 3, HBD 2, PSA 60.77, QED 0.86
Compound (SMILES): COc1ccccc1/C=C/C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LBLSFVDUFBHWDC-QHDHWTAKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 using 4-nitrophenylacetate as substrate pretreated for 15 mins prior to test by spectrophotometric method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 552.63, ALogP -0.73, HBA 9, HBD 7, PSA 192.47, QED 0.16
Compound (SMILES): O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)cc(Cc3ccccc3)c2OC1C(F)(F)F
InChIKey: YLPACHDKURHZGI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.34, ALogP 6.73, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1cc(C2CN(C(=O)c3ccc(F)cc3)CC(F)(F)C2)n2ncnc2n1
InChIKey: IWFCNIDUKUQMFM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 375.35, ALogP 2.84, HBA 5, HBD 0, PSA 63.39, QED 0.69
Compound (SMILES): Cc1ccc(/C=C/C(=O)N(C)[C@@H]2CC[C@@]3(O)[C@H]4[C@@H](O)c5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: YQQQDWUXMMWJBP-AFEDFDAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-dhfr(-) cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 516.64, ALogP 3.3, HBA 6, HBD 3, PSA 93.47, QED 0.53
Compound (SMILES): CCCC[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: SVXBTHULZGXAEU-PYVLESRRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of ob/ob mouse plasma DPP4
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 620.67, ALogP 2.77, HBA 6, HBD 5, PSA 162.06, QED 0.18
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)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: YHJBUCDVOYPWLC-KOHDWXCDSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1843.3
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N(C)Cc1cccnc1
InChIKey: UGSOAWJOVKZBHH-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 373.48, ALogP 4.94, HBA 4, HBD 0, PSA 46.09, QED 0.51
Compound (SMILES): COC[C@@H](C)Oc1cccc2nc(N)nc(N)c12
InChIKey: PGPIOXDJGNVPMB-SSDOTTSWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.29, ALogP 1.21, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)NO)CC(=O)NCc2ccccc2)c1
InChIKey: OAIPADPNBXPRRA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant human HDAC6 expressed in baculovirus infected Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 425.53, ALogP 3.13, HBA 4, HBD 3, PSA 98.74, QED 0.29
Compound (SMILES): COc1ccc(C(O)C[Se][Se]CC(O)c2ccc(OC)c(O)c2)cc1O
InChIKey: WTLXCTPHASXPJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492.29
Compound (SMILES): CNCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O.Cl
InChIKey: BYPDLDUCSQQKRP-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 559.74, ALogP 7.35, HBA 5, HBD 1, PSA 60.83, QED 0.18
Compound (SMILES): COc1cc2nc(N(C)Cc3ccccc3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: GRCRJEGHKCSKNE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 421.55, ALogP 3.79, HBA 7, HBD 1, PSA 62.75, QED 0.62
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: TYHOOCFBPYQMCS-HNNXBMFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.47, ALogP 3.63, HBA 7, HBD 0, PSA 89.69, QED 0.43
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2cc(F)ccn2)n1
InChIKey: ADQCAUISHNGVSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cc(Cl)cc12
InChIKey: ZVKYDZGKVABJSX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.31, ALogP 3.31, HBA 8, HBD 2, PSA 115.1, QED 0.48
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cc(N3CCOC[C@@H]3C)c3nc(C)n(CC)c3n2)cc1
InChIKey: IMTGROPFAUHZKC-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using lipid substrate by Kinase-Glo plus luminescence kinase assay or and ADP-Glo Plus luminescence kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 3.79, HBA 6, HBD 2, PSA 84.31, QED 0.65
Compound (SMILES): CCC(C(=O)NC1CC(=O)Nc2c1c(C)nn2-c1ncnc2nc[nH]c12)c1ccccc1
InChIKey: JHVBTXMRMLZZNB-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.47, ALogP 2.54, HBA 7, HBD 3, PSA 130.48, QED 0.45
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccccc4)c3c(=O)n12
InChIKey: XHWUKVQPEYWLPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 571.02, ALogP 4.27, HBA 9, HBD 1, PSA 142.31, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIKey: PHFGXBRMOOIRSJ-KSFYIVLOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 513.43, ALogP 4.72, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): CCc1nc2cccnc2n1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1
InChIKey: PEBXLIVSKIOKEF-VOTSOKGWSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BUD0
Assay: Antagonist activity at mouse GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.57, ALogP 4.08, HBA 5, HBD 0, PSA 37.19, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)cc1
InChIKey: KDZPSBDCJHROOD-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.57, ALogP 3.81, HBA 7, HBD 2, PSA 128.17, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: IHTWLDYZBSNVES-JDFSLKTNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1551.78
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(CCCO)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: QQVFPBLJZZDHSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 489.55, ALogP 5.3, HBA 6, HBD 4, PSA 112.16, QED 0.24
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(-n4c(-c5ccccc5)cc(/C=C5\SC(=O)NC5=O)c4-c4ccccc4)cc3)cc2)S1
InChIKey: REFHBOVGIOGXRN-DSAROVGPSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 625.73, ALogP 8.13, HBA 7, HBD 2, PSA 97.27, QED 0.19
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccccc1Cl
InChIKey: KHGKAKHTWJIELW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.85, ALogP 4.96, HBA 4, HBD 1, PSA 76.37, QED 0.58
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ncc(O)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F
InChIKey: MZYGBKZJGACDQF-QMMMGPOBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by calcium-4 staining based FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.33, ALogP 1.9, HBA 8, HBD 1, PSA 109.92, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=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: UOGMDHWOZFHJTL-GRLAIOPYSA-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 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1850.25
Compound (SMILES): CCN(CC)C(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccccc3)cc2NC1=O
InChIKey: NNQQODZYTLJQRO-AREMUKBSSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 601.7, ALogP 4.4, HBA 7, HBD 3, PSA 129.31, QED 0.26
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCCn3ccnc3)cc1OC2(C)C
InChIKey: UALDUWDMSJRDJS-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 452.6, ALogP 5.5, HBA 6, HBD 1, PSA 73.58, QED 0.34
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCC[C@H]2O)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: HJHWWMCYUBAEMZ-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 620.48, ALogP 5.85, HBA 7, HBD 2, PSA 110.52, QED 0.31
Compound (SMILES): CC(C)(C)C[C@@H]1COCc2nc(OCc3cccc(C#N)c3)cc(=O)n21
InChIKey: CGDXGDWANGGDCE-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 353.42, ALogP 3.2, HBA 6, HBD 0, PSA 77.14, QED 0.84
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4cnc(C(F)(F)F)cn4)C5)cn3)n2)s1
InChIKey: XXFJKRQQJHUWCE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of hypotonicity-induced activation pretreated for 5 mins followed by hypotonic solution addition measured for 5 mins by FLIPR assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 572.64, ALogP 5.32, HBA 10, HBD 1, PSA 100.03, QED 0.34
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCN(CC4CCCC4)CC3)ccc12
InChIKey: CJIPQRXNMUIQAV-UFHPHHKVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 459.63, ALogP 5.57, HBA 4, HBD 0, PSA 36.02, QED 0.59
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: KDCYOEAWXNGQEB-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 434.5, ALogP 3.18, HBA 8, HBD 4, PSA 120.09, QED 0.45
Compound (SMILES): CC1(C)CN2CCC[C@@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIKey: XBIMZDZZPNFVOV-IBGZPJMESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins measured after depolarization to 7 mV for 8s followed by 20ms pulse with holding potential of -20 mV by PatchXpress automated patch clamp assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 459.01, ALogP 4.41, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CC(=O)N4CCCCC4C3)cc2)[C@@H](N(C)C)C1
InChIKey: DTTUOFDETVFGDY-HVTIQXITSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 464.63, ALogP 3.86, HBA 4, HBD 0, PSA 30.03, QED 0.67
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CC[C@@H](F)[C@@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: ZDIDSAVTZUHZHV-MSOLQXFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 424.44, ALogP 2.13, HBA 8, HBD 1, PSA 123.2, QED 0.67
Compound (SMILES): CCCCCn1c(C)cc(=O)n(CC(=O)NC2CCCCC2)c1=O
InChIKey: COWXSBOMBDIYPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 1.96, HBA 5, HBD 1, PSA 73.1, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1N(C)C(=O)c1cccc(-c2cccs2)c1
InChIKey: LKRJNGOFZVQOHT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.71, ALogP 7.02, HBA 5, HBD 1, PSA 55.89, QED 0.25
Compound (SMILES): CC1(C)OCC(=O)Nc2cc(Nc3nc(NC4CC4)c4occc4n3)ccc21
InChIKey: SEDOMWDHQGAUNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in human Ramos B cells assessed as decrease in intracellular calcium flux measured for 3.5 mins by calcium-5 dye based FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.42, ALogP 3.74, HBA 7, HBD 3, PSA 101.31, QED 0.63
Compound (SMILES): Cc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1.Cl
InChIKey: ITYUKROJWPVASH-WGCWOXMQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 307.44, ALogP 4.47, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC(=O)Nc1nc(CN2CCC(COc3cccc4nc(N)nc(N)c34)CC2)cs1
InChIKey: FJXLBHKKIIJOCH-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of recombinant flag-tagged DcpS (unknown origin) decapping activity assessed as reduction in hydrolysis of m7GpppG to m7G using unlabeled cap structure as substrate after 30 secs by PEI cellulose thin-layer chromatographic assay
Measurement: IC50 = 339.45 nM (pChEMBL 6.46999979019165)
Descriptors: MW 427.53, ALogP 2.5, HBA 9, HBD 3, PSA 132.28, QED 0.55
Compound (SMILES): Cc1ccccc1Cc1ccc(N2C[C@@H](F)C[C@H]2CC(=O)O)cc1
InChIKey: BDUFQBGAOYPUSH-HKUYNNGSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 327.4, ALogP 3.98, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: HMMICWRUNSZYCJ-AWEZNQCLSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCc1ccncc1
InChIKey: HSCURGZCDKRUEI-FENCIZKFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 453.63, ALogP 4.22, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CC(C)(O)CNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: DYILYHVZADZHDJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 444.54, ALogP 2.76, HBA 8, HBD 3, PSA 127.43, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WQEJHLGNLCVSNT-LRYQAZMXSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of p53 binding to MDMX (unknown origin) after 30 mins by SPR analysis
Measurement: Kd = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1487.68
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](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)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: IRVOQCQZFGTIBR-CYJDWLSBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 1800.19
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1
InChIKey: AZYWTTVLMDDTLU-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 = 176 nM (pChEMBL 6.75)
Descriptors: MW 440.51, ALogP 2.93, HBA 7, HBD 2, PSA 128.17, QED 0.47
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc2[nH]ncc2c1
InChIKey: NQRLDOCCPNSDNH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 330.39, ALogP 4.14, HBA 4, HBD 3, PSA 87.82, QED 0.53
Compound (SMILES): CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(N2C=CN(C)C=C2)O1
InChIKey: MQJCRRHQTMILAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 20126 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.4, ALogP 1.51, HBA 6, HBD 1, PSA 79.11, QED 0.9
Compound (SMILES): O=C(c1cc([C@H]2CCCN2c2cccc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CCOCC1
InChIKey: GKDQTHKGRBYZKQ-XMMPIXPASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 507.56, ALogP 3.58, HBA 7, HBD 0, PSA 75.46, QED 0.53
Compound (SMILES): CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC[C@@H]2CCNC2)cc1
InChIKey: SQSNNQXVJVEDMY-HXUWFJFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA incubated for 15 mins measured after 30 mins by luminescence-Glo assay
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 519.67, ALogP 5.6, HBA 7, HBD 2, PSA 73.75, QED 0.27