lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2nc(-c3cccc(-c4cccc(F)c4)c3)cn2c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: LTUZWHHGBHEYOW-LJAQVGFWSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolateBRU/LAI) (HIV-1)
UniProt: P03377
Assay: Infectivity Assay: A recombinant NL-Rluc virus was constructed in which a section of the nef gene from NL4-3 was replaced with the Renilla Luciferase gene. The NL-RLuc virus was prepared by co-transfection of two plasmids, pNLRLuc and pVSVenv. The pNLRLuc contains the NL-Rluc DNA cloned into pUC18 at the PvuII site, while the pVSVenv contains the gene for VSV G protein linked to an LTR promoter. Transfections were performed at a 1:3 ratio of pNLRLuc to pVSVenv in 293T cells using the LipofectAMINE PLUS kit from Invitrogen (Carlsbad, Calif.) according to the manufacturer, and the pseudotype virus generated was titered in MT-2 cells. For susceptibility analyses, the titrated virus was used to infect MT-2 cells in the presence of compound, and after 5 days of incubation, cells were processed and quantitated for virus growth by the amount of expressed luciferase. This provides a simple and easy method for quantitating the extent of virus growth and consequently, the antiviral activity of test compounds. Luciferase was quantitated using the Dual Luciferase kit from Promega (Madison, Wis.).Susceptibility of viruses to compounds was determined by incubation in the presence of serial dilutions of the compound. The 50% effective concentration (EC50) was calculated by using the exponential form of the median effect equation where (Fa)=1/[1+(ED50/drug conc.)m] (Johnson V A, Byington R T. Infectivity Assay. In Techniques in HIV Research. ed. Aldovini A, Walker B D. 71-76. New York: Stockton Press. 1990). The anti-viral activity of compounds was evaluated under three serum conditions, 10% FBS, 15 mg/ml human serum albumin/10% FBS or 40% human serum/5% FBS, and the results from at least 2 experiments were used to calculate the EC50 values.
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 543.68, ALogP 7.68, HBA 5, HBD 1, PSA 67.07, QED 0.27
Compound (SMILES): NC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nn12
InChIKey: KTJMSKZSISHSHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 3328.75 nM (pChEMBL 5.480000019073486)
Descriptors: MW 513.95, ALogP 5.09, HBA 5, HBD 1, PSA 66.87, QED 0.4
Compound (SMILES): CC[N+]1=C(/C=C/C2=C3Oc4cc(O)cc(OCCCCCCCC(=O)NO)c4C=C3CCC2)C(C)(C)c2ccccc21.[I-]
InChIKey: YFHUZJGEMYJTRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(e-acetyl)-AMC as substrate incubated for 24 hrs measured after 30 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 571.74, ALogP 7.48, HBA 5, HBD 3, PSA 91.03, QED 0.11
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(C)(C)C(=O)O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: PERRQPPDHPRPTE-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 493.61, ALogP 6.32, HBA 3, HBD 2, PSA 86.29, QED 0.33
Compound (SMILES): O=C(Cn1cnc(C(=O)NC2CCCCC2)n1)NCc1ccc2c(c1)OCO2
InChIKey: JBQVVNUBYFJVOI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using histone as substrate incubated for 1 hr by MTase-glo based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.42, ALogP 1.39, HBA 7, HBD 2, PSA 107.37, QED 0.78
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cccc(NC5CCCCC5)c4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: KLJNFKCOFFSCIZ-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 168.8 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484.65, ALogP 6.21, HBA 6, HBD 2, PSA 73.39, QED 0.43
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: CBMCFKYSTHHHCC-MOGUPZAVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 454.65, ALogP 7.67, HBA 3, HBD 2, PSA 66.76, QED 0.28
Compound (SMILES): NC[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1nc(CO)cs1
InChIKey: BMNRITNXOPKFLG-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver microsome CYP1A2 using phenacetin as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 412.85, ALogP 2.99, HBA 5, HBD 4, PSA 104.03, QED 0.47
Compound (SMILES): CCC(=O)OCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1
InChIKey: JPKIRIQCAJVZNH-LOSJGSFVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent probe SLFb-2PEG-TAMRA from N-terminal 6His-SUMO-tagged human full length FKBP12 expressed in Escherichia coli BL21 (DE3) cells measured after 1 hr by fluorescence polarisation assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 539.67, ALogP 5.28, HBA 7, HBD 0, PSA 91.37, QED 0.34
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(Br)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: JTUDYAHMLFFDKH-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 491.36, ALogP 5.43, HBA 4, HBD 0, PSA 40.8, QED 0.36
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: AADJQCRYJYCVDO-KQQHTNMISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Affinity On-target Cellular interaction (Endothelin-1-evoked phosphatidylinositol hydrolysis in MMQ cells) EUB0000348aPTSA EDNRA
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(OCc4ccccc4)cc23)cc1
InChIKey: QJZZSSBITISGGT-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 435.48, ALogP 5.83, HBA 5, HBD 3, PSA 83.48, QED 0.18
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: DVEHVECPLCUXPA-BMLXZGGASA-O
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1458.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C(C)C)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
InChIKey: BQUNCTGYPMNBCO-XENDSNIWSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of Eu-labeled H3B1-22R from RXFP3 (unknown origin) stably expressed in CHO-K1 cells by competition binding assay
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 4653.44
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3OCCCC(=O)O)cc2)ccn1
InChIKey: PNEOMQHMTTZCGK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using Ser/Thr 6 peptide as substrate preincubated for 60 mins followed by ATP and substrate addition and measured after 45 mins by Z'lyte assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 566.92, ALogP 5.79, HBA 6, HBD 4, PSA 138.88, QED 0.23
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)NC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PAFZKIGYPITPOI-OUPOGIBASA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 701.99, ALogP 9.17, HBA 4, HBD 4, PSA 120.52, QED 0.19
Compound (SMILES): O=C(O)Cn1c(=O)oc2cc(/C=C/c3ccccc3)ccc21
InChIKey: NLWQAYNNLFDDHL-VOTSOKGWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 295.29, ALogP 2.85, HBA 4, HBD 1, PSA 72.44, QED 0.75
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1ccccn1
InChIKey: SPBIRWBQXBXNRK-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 374.38, ALogP 2.95, HBA 8, HBD 2, PSA 117.81, QED 0.56
Compound (SMILES): NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12
InChIKey: SOMPNQUWYSXRAY-VMPREFPWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 568.65, ALogP 3.32, HBA 4, HBD 4, PSA 130.39, QED 0.2
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2cnc3ccccc3n2)n1
InChIKey: IFMATLGUCVIVBO-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 113.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 390.41, ALogP 2.48, HBA 8, HBD 3, PSA 130.74, QED 0.48
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2cc1OCC(C)(C)O
InChIKey: BCAVINCFLAMRMW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition Assay: A study on inhibition of protein kinases activity at in vitro biochemical levelMaterial and method: kinases such as c-Met, VEGFR-2, Axl and RET, obtained from Invitrogen; HTRF KinEASE; TK kit (Cisbio Company); 384-well plate (Greiner Company); ATP (Sigma Company), MgCl2 (Sigma Company); PHERAstar FS multifunctional plate reader (BMG Company); conventional centrifuge (StaiteXiangyi Company); incubator (Binder Company). Dilution and storage of compounds: depending on solubility, the test compounds are prepared as stock solutions of 0.5-10 mmol/L with dimethyl sulphoxide (DMSO), and aliquots of the stock are stored at −20° C.;Preparation of working solution of the compounds: Before test, aliquots of the compounds are removed from the refrigerator, and diluted with pure DMSO to 50× of the level needed; and then the compounds are diluted with deionized water to 4× of the level needed;Preparation of 1.33× enzymatic buffer: 5× enzymatic buffer (from HTRF kit) is diluted to 1.33× with deionized water, and appropriate components of the final level 1.33× are added: 1.33 mmol/L dithiothreitol (DTT) and 1.33 mmol/L MgCl2;Preparation of kinase working solution: Met is diluted to 2× final level required, 0.2 ng/μL, with 1.33× enzymatic buffer;Preparation of substrate working solution: the substrate labeled with biotin (from HTRF kit) and ATP (10 mM) are diluted with 1.33× enzymatic buffer to prepare a mixture at 4× of the final level required;Preparation of the testing working solution: Streptavidin-XL665, 16.67 μmol/L is diluted with HTRF test buffer to 4× of the final level required, and then mixed with antibody-Cryptate of the same volume (both from the HTRF kit).Enzymatic reaction step: 4 μl of kinase working solution is added to each well of the low volume 384-well plate. Meanwhile, 4 μL 1.33× enzymatic buffer is added as the negative control. 2 μL compound working solution is added into each well, and 2 μL 8% DMSO in water is added as zero compound level control (i.e., positive control). At 25° C. (or 30 C), incubate for 5-10 min; add 2 μL substrate working solution into each well to initiate the enzymatic reaction. Allow to react while shaking at 25° C. (or 30° C.) for 15-60 min.
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 610.62, ALogP 7.11, HBA 8, HBD 3, PSA 118.59, QED 0.16
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: ZBKTZKKFSWSOOE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 preincubated for 10 mins followed by addition of substrate fluor De Lys SIRT1 deacetylase measured after 30 mins by fluorescent plate reader analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 523.38, ALogP 4.73, HBA 5, HBD 5, PSA 142, QED 0.22
Compound (SMILES): CN1CCS(=O)(=O)CCOc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
InChIKey: ADNWHNZKDJRHDA-NRFANRHFSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 542.64, ALogP 2.69, HBA 9, HBD 0, PSA 100.35, QED 0.46
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CC[C@@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1
InChIKey: GFHJYPQZBBHOCC-WOJBJXKFSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.55, ALogP 2.57, HBA 6, HBD 2, PSA 81.59, QED 0.75
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: BRNMCVNQMQLRHM-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 447.5, ALogP 3.13, HBA 8, HBD 4, PSA 125.47, QED 0.41
Compound (SMILES): Cc1nn(-c2cc(N[C@H]3CC[C@H](O)CC3)c3c(=O)[nH]c(CC(C)C)cc3c2)c2c1C(=O)CC(C)(C)C2
InChIKey: OPZDAKPINHFRBW-XYWHTSSQSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 490.65, ALogP 5.09, HBA 6, HBD 3, PSA 100.01, QED 0.46
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1
InChIKey: OOYHIBJSTHZNKS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 525.54, ALogP 6.21, HBA 5, HBD 2, PSA 86.38, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCc2c([nH]c3ccccc23)C1
InChIKey: CDARPRHWXWQVSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 359.35, ALogP 4.78, HBA 1, HBD 2, PSA 48.13, QED 0.65
Compound (SMILES): O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(F)c1
InChIKey: HVNPAPLTAKSZEE-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.79, ALogP 5.1, HBA 4, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): CN(CCc1cccc2ccccc12)C(=O)c1c[nH]c(=O)c(Cl)c1
InChIKey: SVNHKXRGBRAVQQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 340.81, ALogP 3.5, HBA 2, HBD 1, PSA 53.17, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QQQCSNKQRQOKLQ-PDFMZBKLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 6059.03
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(N)n3)oc12
InChIKey: QYJWXXOTBDBREU-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): COc1cc2c(c(OC)c1OC)CCN(CCCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)C2
InChIKey: COKJOGVCUJGTDA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 40.04 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.67, ALogP 5.25, HBA 9, HBD 0, PSA 84.92, QED 0.22
Compound (SMILES): O=c1c2ccccc2nc(SCc2ccc(Cl)cc2)n1CCc1ccccn1
InChIKey: FOLUUDDUIGTFQD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 2 mins by colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.93, ALogP 4.98, HBA 5, HBD 0, PSA 47.78, QED 0.33
Compound (SMILES): Cc1c(NC(=O)CC(CCC(=O)O)c2ccccc2)cc(Cl)cc1O[C@H]1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIKey: XEONFTCEOGIOSO-JIFYIFHXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) in cell-free system
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 555.12, ALogP 6.57, HBA 4, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): COc1cc(/C=C(/C(N)=O)n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)ccc1O
InChIKey: XQJNRKJYIPJJPE-MTJSOVHGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 502.53, ALogP 4.87, HBA 5, HBD 4, PSA 122.37, QED 0.26
Compound (SMILES): Fc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: ZXRSUUCBQJQXFN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 325.35, ALogP 2.6, HBA 6, HBD 0, PSA 58.29, QED 0.74
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: JFWUSGJMIIPDCH-ICSRJNTNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 433.96, ALogP 3.28, HBA 4, HBD 2, PSA 99.06, QED 0.63
Compound (SMILES): CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cn2)CC1
InChIKey: IRAAHOLDKYGTDW-NSHDSACASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system assessed as reduction in ACPU binding incubated for 1 hr by FRET displacement assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 372.39, ALogP 3.26, HBA 3, HBD 2, PSA 74.33, QED 0.85
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CCCC(CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIKey: YRBHDRXOHRYTHS-YSYXNDDBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.54, ALogP 3.87, HBA 4, HBD 2, PSA 82.53, QED 0.71
Compound (SMILES): Cc1c(Cc2ccc(-c3ccn(C)n3)cc2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c(=O)n1C
InChIKey: HMTPBAVROPHXMO-GOTSBHOMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor stably expressed in CHO cells assessed as increase in Ach-induced intracellular calcium level preincubated for 10 mins followed by addition of Ach at EC20 concentration by Fluo-8AM dye based FLIPR TETRA method
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 434.54, ALogP 2.72, HBA 6, HBD 2, PSA 89.15, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)cncc5[nH]4)c3c2)c1
InChIKey: ISOMEZJZLSHPQV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 511.55, ALogP 6, HBA 6, HBD 3, PSA 125.38, QED 0.25
Compound (SMILES): COc1cc(OC)c(-c2cc(-c3cccc(F)c3)on2)c(OC)c1
InChIKey: AATOBUMFINWQIF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of S6K1 in PTEN-null human PC-3 cells assessed as inhibition of cell proliferation
Measurement: IC50 = 16790 nM (pChEMBL 4.78000020980835)
Descriptors: MW 329.33, ALogP 4.17, HBA 5, HBD 0, PSA 53.72, QED 0.7
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccc3c(c2)OCO3)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: IVYCDZRSZPXSIU-BKMJKUGQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 598.52, ALogP 6.13, HBA 4, HBD 2, PSA 71.03, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1-c1nnn[nH]1)c1ccc2c(c1)CCCC2
InChIKey: QUJDEAKOKUDPMI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 by thallium flux mobilization assay
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 319.37, ALogP 3, HBA 4, HBD 2, PSA 83.56, QED 0.78
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2C(=O)O)cc1)c1ccccc1
InChIKey: JVOIUOCMDKVAFI-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.47, ALogP 5.91, HBA 2, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): O=C(CC1SCCNC1=O)Nc1ccc2c(c1)OCO2
InChIKey: MHOBEBLBYGELTK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in presence of AMP-PNP by SPR assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 294.33, ALogP 0.98, HBA 5, HBD 2, PSA 76.66, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: QNTQYQVCFPNVJF-CTMUPGRJSA-N
Target: Platelet glycoprotein VI (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCN6
Assay: Binding affinity to recombinant GP6 (unknown origin) at protein to compound ratio of 1 : 1 to 1 : 10 by 2D 15N-1H TROSY-HSQC NMR spectroscopy
Measurement: Kd = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 1484.54
Compound (SMILES): O=c1[nH]cc(-c2ccccc2)c2nc(I)cn12
InChIKey: MLVGLHARIKDQSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 337.12, ALogP 2.29, HBA 3, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(C[C@H](N)C(=O)O)cc3)no2)cc1.Cl
InChIKey: NEDWEVORNQQVAP-RSAXXLAASA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of Tryptophan hydroxylase 1 (unknown origin) incubated for 4 hrs by fluorescence based assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 339.35, ALogP 2.37, HBA 6, HBD 2, PSA 111.47, QED 0.71
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(C(N)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: RBNJDDGRVHZDFZ-UHFKCPIBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 548.06, ALogP 5.29, HBA 5, HBD 2, PSA 91.03, QED 0.44
Compound (SMILES): NC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
InChIKey: XDYFQGOCHIYAKX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 350.3, ALogP 2.77, HBA 5, HBD 4, PSA 108.72, QED 0.57
Compound (SMILES): CCCC(=O)c1cc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: IIYKOOHMMSWWQA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.89, ALogP 3.82, HBA 5, HBD 1, PSA 95.05, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)Nc1nc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)co1
InChIKey: VEVHPDDHMDEWSN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of AR in human LNCAP cells transfected with PSA reporter gene assessed as inhibition of R1881-induced PSA luciferase activity pretreated for 1 hr followed by R1881 addition and measured after 24 hrs by luciferase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 552.48, ALogP 5.87, HBA 7, HBD 1, PSA 114.45, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2cc(O)ccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)C)C(=O)O
InChIKey: PCQIEOWKCYQHGY-NXUCNJKMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter method
Measurement: Ki = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 829.02, ALogP -0.88, HBA 10, HBD 12, PSA 335.27, QED 0.05
Compound (SMILES): CC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(Cl)ccc43)nc(N)c21
InChIKey: YKDHUXONQKCLQS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.88, ALogP 4.01, HBA 6, HBD 2, PSA 98.72, QED 0.51
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: UUKNXPMVCQJCPY-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 379.42, ALogP 2.36, HBA 8, HBD 1, PSA 100.28, QED 0.74
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)ccnc5[nH]4)c3n2)c1
InChIKey: ZXTXBZGRRKQJRB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 592.68, ALogP 5.87, HBA 8, HBD 4, PSA 140.4, QED 0.15
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIKey: QYJIOEJITUVZBJ-AWEZNQCLSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.48, ALogP 3.08, HBA 6, HBD 0, PSA 63.39, QED 0.7
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1
InChIKey: DNNIIAKXPYANDN-JXFKEZNVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 511.58, ALogP 1.03, HBA 6, HBD 6, PSA 165.73, QED 0.21
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)/C(=C\c1c[nH]c3ccccc13)C(=O)N2
InChIKey: NSATXVPUIVCJDC-KGENOOAVSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 414.51, ALogP 4.48, HBA 3, HBD 3, PSA 77.23, QED 0.54
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc3nn(C)cc3c2)nc1C#N
InChIKey: CSAXKBIVUGNWAI-NOZRDPDXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 12420 nM (pChEMBL 4.909999847412109)
Descriptors: MW 529.69, ALogP 4.65, HBA 7, HBD 2, PSA 119.7, QED 0.35
Compound (SMILES): CC(C)c1ccc(C(=O)N(Cc2ccc(C(=O)NO)cc2)Cc2nnnn2Cc2ccccc2)cc1
InChIKey: FAERAGXWSGZVTO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 484.56, ALogP 3.81, HBA 7, HBD 2, PSA 113.24, QED 0.28
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCNC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: FHXDIWZSFIJLNH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 572.61, ALogP 1.54, HBA 10, HBD 4, PSA 196.57, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(C(=O)Nc1cncnc1)C1CCCC1
InChIKey: LTWLBHGFCQQSTM-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.3, ALogP 3.56, HBA 4, HBD 3, PSA 96.01, QED 0.69
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cc1)c1ccc2nc[nH]c2c1
InChIKey: GIROUPMICCBINE-HSZRJFAPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 618.63, ALogP 6.3, HBA 4, HBD 1, PSA 86.37, QED 0.15
Compound (SMILES): CO[C@H]1CCN(c2nc(NCC(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)C1
InChIKey: FEDBAJDLXMUXPQ-INIZCTEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 28520 nM (pChEMBL 4.539999961853027)
Descriptors: MW 426.5, ALogP 3.27, HBA 7, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccccc2OC(=O)N(C)C)ccc1O
InChIKey: FTDJFOKFNKIETA-YBFXNURJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-Competitive inhibition of equine serum BuChE using varying concentrations of butyrylthiocholine iodide as substrate by Lineweaver-burk plot analysis
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 357.37, ALogP 2.23, HBA 6, HBD 2, PSA 100.46, QED 0.63
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: LRWWYYRQZRJLHU-KMUKYJBTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR transfected in CHO cells co-transfected with Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization incubated for 15 mins prior to DAMGO addition and measured for 90 secs by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1225.53
Compound (SMILES): CCOCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
InChIKey: PSCPZDYDBPJXBM-ULZZTYQWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 540.59, ALogP 7.1, HBA 7, HBD 1, PSA 82.3, QED 0.24
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2CCC3)cc1
InChIKey: OVFHLFVDLPPVNL-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of Flag-tagged human SGLT1 expressed in HEK293 cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.5, ALogP 1.84, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccccc2F)c([N+](=O)[O-])c1
InChIKey: ROJYCBSLZYFFMD-UHFFFAOYSA-N
Target: Heat shock protein beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04792
Assay: Binding affinity to HSP27 (79 to 176 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by HSQC NMR analysis
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 278.19, ALogP 3.43, HBA 5, HBD 0, PSA 95.51, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)N2CCN(CCOc3c(C)occc3=O)CC2)c1
InChIKey: SJMSYZFZYYFWIQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 356.42, ALogP 2.09, HBA 5, HBD 0, PSA 62.99, QED 0.82
Compound (SMILES): COc1cc(C(=O)N2CS(=O)(=O)c3ccccc32)cc(C(F)(F)F)c1O
InChIKey: KHNOOWVYFIYSGN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 387.33, ALogP 2.81, HBA 5, HBD 1, PSA 83.91, QED 0.86
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccccc1Cl
InChIKey: ZHYMGFQECXGQIJ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 15490 nM (pChEMBL 4.809999942779541)
Descriptors: MW 506.97, ALogP 5.4, HBA 9, HBD 1, PSA 137.46, QED 0.11
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(OC(CCN(C)C)c3ccccc3)c1)C2=O
InChIKey: YMFQGYSHWSFIGC-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 474.61, ALogP 4.08, HBA 7, HBD 1, PSA 73.83, QED 0.5
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2ccc(Br)cc2c1=O
InChIKey: YQIZRHGSFXSOAV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 469.38, ALogP 4.59, HBA 4, HBD 1, PSA 62.55, QED 0.57
Compound (SMILES): C=CS(=O)(=O)N1CCC(Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: PBXAFNMLIHPLNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 489.6, ALogP 4.66, HBA 7, HBD 1, PSA 103.34, QED 0.41
Compound (SMILES): COc1cc(Nc2c(C#N)c(C)nc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UERVRFHXFKTUAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14730
Assay: Binding affinity to RIOK3 (unknown origin)
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 544.48, ALogP 5.5, HBA 8, HBD 1, PSA 82.88, QED 0.35
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)ccnc5[nH]4)c3c2)c1
InChIKey: OYGJHVHCFDSDHV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 409.5, ALogP 4.74, HBA 5, HBD 3, PSA 99.51, QED 0.4
Compound (SMILES): COc1ccc(C2=NOC3(Cc4ccccc4C3=O)C2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: VYMRXQYAXKOZGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 by chemiluminescent enzyme method
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 447.51, ALogP 3.79, HBA 6, HBD 0, PSA 82.03, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1
InChIKey: WJAUWNQBSDZIMY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells co-transfected with BSEP plasmid assessed as receptor transactivation after 24 hrs by BSEP-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.57, ALogP 6.51, HBA 7, HBD 1, PSA 103.13, QED 0.29
Compound (SMILES): N#Cc1cnc2c(OC3CCC3)cc(F)cc2c1N1CCN(c2ccccc2F)CC1
InChIKey: BCLTVEHZDQGTBC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.46, ALogP 4.64, HBA 5, HBD 0, PSA 52.39, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)CC[C@H](N)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: KCHZRYLWSSSQIS-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 725.84, ALogP 1.37, HBA 14, HBD 4, PSA 202.53, QED 0.06
Compound (SMILES): CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1F
InChIKey: TZXWJHVVESOPPE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 436.92, ALogP 5.88, HBA 5, HBD 2, PSA 70.93, QED 0.41
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](N3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)CCc2ccc(Cl)cc21
InChIKey: DGWVDYZYSAQNNO-IZVJSRMBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 457.06, ALogP 5.43, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCO1)[C@H](Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
InChIKey: NADMBBGHEQYUMJ-WDXNIXBWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 604.7, ALogP 4.08, HBA 8, HBD 1, PSA 120.47, QED 0.4
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)c(F)c2)c(F)c1
InChIKey: UHZNFPNDZKAXNZ-QFYYESIMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 397.33, ALogP 2.66, HBA 3, HBD 3, PSA 79.46, QED 0.69