lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](C)COc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)cc2)o1
InChIKey: FXIMMOHKNCBHMQ-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 422.48, ALogP 4.83, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): O=C(COc1ccc2cc(C(=O)Nc3ccc(Br)cc3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: MPZKJYCGSHGJPA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5B SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 681.33, ALogP 4.49, HBA 7, HBD 6, PSA 200.95, QED 0.12
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4ccc(Cl)c(Cl)c4)cc3)cc2n1
InChIKey: FLYHDJWABMRYPV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
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 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 = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 334.46, ALogP 3.96, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3ccccc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: FSKBDQOKJRCKGZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 449.55, ALogP 6.09, HBA 6, HBD 0, PSA 39.52, QED 0.3
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: YNVSTZBKEPBGBH-YXOJNZSOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: The antioxidant activity of the synthesized benzofuran amidated derivative is evaluated by DPPH free radical scavenging experiment.: 12.1 Preparation of Reagents and Standard Solutions(1) Preparation of DPPH solution: accurately weigh the appropriate amount of DPPH, add MeOH and perform ultrasonic dissolution to prepare 10 mM stock solution, and store at −20° C. Dilute to 0.1 mM with MeOH before the experiment and store in the dark;(2) Preparation of the test drug: accurately weigh the appropriate amount of the test drug, dissolve it in MeOH to prepare a 10 m stock solution, and store at −20° C. in the dark. Use MeOH to dilute to different concentrations (0-100 mM) before the experiment.12.2 Steps(1) Add 100 μL of different concentrations of the sample solution to be tested onto a 96-well plate, add 100 μL of 0.1 mM DPPH, and use the same volume of MeOH as a blank control and Quercetin as a positive control; After shaking for 1 min at 37° C. on a microplate reader, place it in the dark for 30 min, and set up 3 replicate wells in parallel.(2) The absorbance is recorded with a microplate reader at a wavelength of 517 nm. Data processing: Data is processed by using Excel analysis and half-inhibitory concentration (IC50) is calculated by using GraphPad Prism 6.0.2.(3) As shown in Table 2, most of the aryl benzofuran derivatives have obvious antioxidant effects, and based on their structure it can be inferred that the phenolic hydroxy groups have an important influence on their ability to scavenge free radicals.
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 505.48, ALogP 3.54, HBA 9, HBD 6, PSA 169.69, QED 0.12
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OCCCCOc1cc(cc2c1NC(=O)CC2)N3
InChIKey: SASZUXRNQTXQCM-SFHVURJKSA-N
Target: Zinc finger and BTB domain-containing protein 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05516
Assay: Inhibition of GAL4 DNA binding domain fused PLZF BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.44, ALogP 2.69, HBA 3, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3)ncc12
InChIKey: FQQAQMBKNVNIQY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.4, ALogP 3.81, HBA 5, HBD 1, PSA 80.9, QED 0.59
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)N[C@@H](CC1CCCCC1)C(=O)N[C@@](C)(CC(C)C)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: ZQUQMAVXRZYHKP-QMNFWDIPSA-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 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1824.22
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: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
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 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 444.57, ALogP 4.2, HBA 9, HBD 3, PSA 90.89, QED 0.41
Compound (SMILES): COC(=O)/C=C/Oc1c(OC)cccc1[C@@H]1O[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2ccc(Br)cc2)[C@@H]1[N+](=O)[O-]
InChIKey: XHYJMCKLHBLVNY-SZHIFFBKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of GST-tagged human SHP1 expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 685.53, ALogP 6.47, HBA 8, HBD 0, PSA 117.44, QED 0.06
Compound (SMILES): CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1
InChIKey: ZWNJXGBYRPSQML-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Antagonist activity at rat M4 receptor by calcium mobilization assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 442.56, ALogP 4.63, HBA 5, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: IGOFQHGDEGZDKJ-JKSUJKDBSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human N-terminal His-tagged FGFR4 cytoplasmic domain (781 to 133 residues) expressed in baculovirus expression system using tyr 04 peptide as substrate measured within 90 mins by Z-LYTE assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.47, ALogP 3.38, HBA 7, HBD 2, PSA 94.6, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccn2cnnc2c1
InChIKey: WMPWQOCETBJYTB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): C[C@@]1(c2cc(CNC3CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: ORANLJDZFUCKMO-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 311.4, ALogP 2.88, HBA 4, HBD 2, PSA 50.41, QED 0.9
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ccccn1
InChIKey: HTRIQCMSXMSDKF-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin)
Measurement: IC50 = 20690 nM (pChEMBL 4.679999828338623)
Descriptors: MW 347.44, ALogP 4.08, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): Cc1cc(-c2cc(C(=O)N[C@H]3CC[C@H](C)CC3)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: QWXIOMLHSNPVCF-OQIWPSSASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 467.97, ALogP 5.37, HBA 4, HBD 1, PSA 63.99, QED 0.55
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 = 5 nM (pChEMBL 8.300000190734863)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 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 = 2.7 nM (pChEMBL 8.569999694824219)
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), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
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 in human PBMC using 4-methylumbelliferyl beta-D-galactopyranoside as substrate at pH 7.3 after 2 hrs by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 217.31, ALogP -0.13, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)c1nc2ccccc2s1
InChIKey: IYHALGWRDPSZCQ-QBCKSJLUSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 770.94, ALogP 2.72, HBA 11, HBD 9, PSA 245.64, QED 0.03
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at mGlu7 (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 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.22, ALogP 0.66, HBA 6, HBD 4, PSA 163.99, QED 0.32
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 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 540.48, ALogP 5.31, HBA 3, HBD 1, PSA 100.48, QED 0.35
Compound (SMILES): CCn1c2c(c(=O)n(C)c1=O)C(c1ccc(C)cc1)C1=C(COC1=O)N2
InChIKey: UVXLCDRWDGHQDE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BI-BODIPY binding to BRD4 bromodomain 1 (42 to 168 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.38, ALogP 1.24, HBA 7, HBD 1, PSA 82.33, QED 0.82
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2ccc3ccccc3c21
InChIKey: WVTLXWYTYRBLHG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell membranes by scintillation counting method
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 349.45, ALogP 5.09, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): COc1ccc(-n2c(N(C)c3ccc(OC)c(OC)c3)cnc2SCc2c(F)cccc2F)cc1
InChIKey: JCKNYVPCZLTWCY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 7745 nM (pChEMBL 5.110000133514404)
Descriptors: MW 497.57, ALogP 6.24, HBA 7, HBD 0, PSA 48.75, QED 0.26
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
InChIKey: ABOBMBIQQPJTMJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): COCc1cc(-c2nc(-c3ccc(-c4ccc(C(=O)O)c(F)c4)cc3)no2)ccc1-c1ccccc1C
InChIKey: PFNGHLYNRDTGLA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]-S1P from S1P3 receptor (unknown origin) expressed in CHOK1 cells after 60 mins by microbeta scintillation proximity assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 494.52, ALogP 7.03, HBA 5, HBD 1, PSA 85.45, QED 0.26
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCCc1ccccc1
InChIKey: CZQGDWWKVFMWFS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 312.46, ALogP 4.14, HBA 4, HBD 2, PSA 63.83, QED 0.68
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc21
InChIKey: INRQRAGIFFPFRI-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET 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): CC1=CC(=O)N(Nc2nc(-c3ccco3)nc3sc(C)cc23)C1=O
InChIKey: KIMHKKVGAASUPR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human wild-type FLT3 (564 to end residues) D835Y mutant expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 128.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.36, ALogP 2.9, HBA 7, HBD 1, PSA 88.33, QED 0.74
Compound (SMILES): CCc1ccccc1-c1cnc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: MKQHKMLZVXCNPR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 315.38, ALogP 3.83, HBA 4, HBD 2, PSA 80.48, QED 0.6
Compound (SMILES): O[C@]1(Cc2cc(-c3cn[nH]c3)on2)CC[C@@H](Cc2ccc(Cl)cc2)CC1
InChIKey: CLYRNYIXMLBOSD-SGNKCFNYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.87, ALogP 4.42, HBA 4, HBD 2, PSA 74.94, QED 0.7
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1
InChIKey: IGATXMWTNQVGPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1131.8
Compound (SMILES): O=C(O)C[C@H]1CCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: ONYFWCCHANZSDV-OAHLLOKOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 366.24, ALogP 4.63, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIKey: OCMURZLTDYDELG-UZXRVZLOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 659.57, ALogP 5.11, HBA 6, HBD 4, PSA 133.47, QED 0.3
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: SRHAVXMMGYCXPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.45, ALogP 2, HBA 7, HBD 1, PSA 72.28, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: FIVKUUAVZKXJBD-ZTYVOHGWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1001.29
Compound (SMILES): CC(C)Oc1ccc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc1
InChIKey: SAEPJGRKNXFTLL-XMHGGMMESA-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 450.56, ALogP 4.63, HBA 6, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCc1c(O)c(O)cc(OC)c1OC
InChIKey: RZQMRTGRFDGBDE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of A23187-induced product formation using arachidonic acid as substrate preincubated for 15 mins followed by substrate and A23187 addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 352.52, ALogP 5.97, HBA 4, HBD 2, PSA 58.92, QED 0.32
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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 L858R mutant 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 = 2.2 nM (pChEMBL 8.65999984741211)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 10268 nM (pChEMBL 4.989999771118164)
Descriptors: MW 304.77, ALogP 4.24, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): Cc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)c1
InChIKey: DJCOLFWPTCLXNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 336.82, ALogP 5.96, HBA 1, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(CC3CCCN3)c2n1
InChIKey: LVJGPCQGQKMJHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.08, ALogP 2.8, HBA 4, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2ccccc21)NCc1ccccn1
InChIKey: LHKSZDXILCOKIZ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 25960 nM (pChEMBL 4.590000152587891)
Descriptors: MW 341.41, ALogP 4.02, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): CC(=O)CC(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SUDBEUCSOCEEDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellman's method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 381.52, ALogP 4.18, HBA 4, HBD 2, PSA 71.09, QED 0.48
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged wild-type EGFR (695 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 = 5882 nM (pChEMBL 5.230000019073486)
Descriptors: MW 634.74, ALogP 5.02, HBA 8, HBD 3, PSA 125.01, QED 0.22
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1cccc(C(=O)O)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: LSBRKYXIZOVMPC-IFMALSPDSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del/F508del mutant in primary HBE cells assessed as increase in chloride ion current across apical membrane measured 18 to 24 hrs post compound treatment on basolateral side of cells in presence of channel potentiator GLPG1837 by trans-epithelial current clamp method
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 523.49, ALogP 5.13, HBA 6, HBD 2, PSA 103.32, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)O)c(CC[C@@H]2CCC[C@@H]2NC(=O)C2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: KXWMXOZYHJJCBI-DFBJGRDBSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production preincubated for 30 mins followed by LPS addition measured after 20 to 24 hrs by LC-MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.58, ALogP 5.85, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): C[C@@H](Oc1cc2ccn(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIKey: WYYXZQUXLUWUQJ-GFCCVEGCSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 344.8, ALogP 4.3, HBA 4, HBD 1, PSA 64.35, QED 0.72
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: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.89, ALogP 5.89, HBA 5, HBD 0, PSA 52.31, QED 0.39
Compound (SMILES): COc1ccc(-c2nc(C(=O)n3nc(C)cc3C)co2)cc1
InChIKey: QTADGKIGBQYCPG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 297.31, ALogP 2.85, HBA 6, HBD 0, PSA 70.15, QED 0.74
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CO)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: SJDNHDHNOASAEM-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.43, ALogP 1.91, HBA 5, HBD 3, PSA 102.23, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc1n2[C@H](CN2CCOCC2)C[C@@H]1Cc1ccccc1
InChIKey: KDHKQAZRLZNKIT-GOTSBHOMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.56, ALogP 4.91, HBA 6, HBD 0, PSA 56.32, QED 0.44
Compound (SMILES): O=C(CC1(c2ccccn2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: PFGZGJYYNIOIKA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 6334 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.44, ALogP 1.34, HBA 4, HBD 2, PSA 73.66, QED 0.87
Compound (SMILES): COc1cc(Br)c(/C=C2\CC(C)CC(=C\c3nc(C)c(C)nc3C)/C2=N/O)cc1OC
InChIKey: CPKHEFISZPLMBT-POLYYXPVSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly preincubated with enzyme followed by GTP addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 486.41, ALogP 5.91, HBA 6, HBD 1, PSA 76.83, QED 0.43
Compound (SMILES): c1ccc(-n2nccc2-c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: KFIBYHMDSMCFHE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.56, ALogP 3.14, HBA 10, HBD 1, PSA 93.46, QED 0.44
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 JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST fused recombinant JAK3 (781 to 1124 amino acids) (unknown origin) expressed in insect cells using ATP and peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
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(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23990 from human D5 receptor expressed in HEK293T cell membranes
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
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), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as inhibition of LPS-stimulated TNFalpha production
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 422.58, ALogP 3.6, HBA 8, HBD 3, PSA 86.72, QED 0.37
Compound (SMILES): N#Cc1cc2cc(Br)c(O)cc2oc1=O
InChIKey: ZBDQYUDHSVSOBT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 266.05, ALogP 2.13, HBA 4, HBD 1, PSA 74.23, QED 0.74
Compound (SMILES): C=C1[C@H]2CC[C@@]3(CC[C@H]4[C@]5(CCC[C@]4(C)C4OCCN4C5)[C@@H]3C2)[C@@H]1O
InChIKey: NPIYQNRBTZBZPJ-KCTJBENESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylcholine chloride as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 343.51, ALogP 3.58, HBA 3, HBD 1, PSA 32.7, QED 0.68
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 97300 nM (pChEMBL 4.010000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 93.9 nM (pChEMBL 7.03000020980835)
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), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membrane incubated for 2.5 hrs by scintillation counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor (unknown origin) expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium level measured every 3.42 secs for 70 secs by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.27, ALogP 3.68, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: YACLQSNMGNCXRB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.6, ALogP 4.38, HBA 7, HBD 1, PSA 85.42, QED 0.4
Compound (SMILES): Cn1c2cc(C#N)ccc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: FCLBJJPMZIUSPY-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.59, ALogP 4.29, HBA 7, HBD 1, PSA 92.71, QED 0.35
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: GWXHRPHWKBXZGG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C 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 = 5900 nM (pChEMBL 5.230000019073486)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (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 = 6229 nM (pChEMBL 5.210000038146973)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
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 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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 295.32, ALogP 1.26, HBA 5, HBD 2, PSA 115.29, QED 0.88
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ccncc1
InChIKey: HQWSGBYYANMPKM-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 347.44, ALogP 4.08, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(Sc1ccc2ccccc2c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FFNLOFCIWKDQQZ-KUQDQETKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Competitive inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: Ki = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1650
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: HEFKCLHAPVIMFB-OUZQGACWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1043.33
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)nc4)nc32)c1
InChIKey: HQJGUOBOSQTPHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 496.58, ALogP 3.1, HBA 9, HBD 2, PSA 108.28, QED 0.39
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 Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO 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 = 130 nM (pChEMBL 6.889999866485596)
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), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 495.6, ALogP 3.66, HBA 6, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3nccs3)nc3sc(C)cc23)C1=O
InChIKey: BCSARVYVOITHRT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human wild-type FLT3 (564 to end residues) D835Y mutant expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 33.92 nM (pChEMBL 7.46999979019165)
Descriptors: MW 357.42, ALogP 2.77, HBA 8, HBD 1, PSA 88.08, QED 0.73
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 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): COc1ccc(-c2ccc(Oc3cccc(C)c3C)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: OPERNRFMMQIBFR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 496.56, ALogP 7.42, HBA 4, HBD 3, PSA 96.89, QED 0.25
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21
InChIKey: PXYXJSKWHPGJFP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed in baculovirus expression system using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 254.29, ALogP 2.2, HBA 4, HBD 2, PSA 66.91, QED 0.86