lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
InChIKey: UFKIKPLPYOYMOM-USJMABIRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I-Tyr11]-SS14 from human SSTR3 expressed in HEK293-A cells incubated for 30 mins by gamma counting based competition radioligand binding assay
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1387.61
Compound (SMILES): Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: IFTGJDSAOAUHRL-ZDUSSCGKSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged ATIC expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in THF formation using 10-CHOTHF as substrate by spectrophotometric method
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 478.55, ALogP 2.24, HBA 8, HBD 5, PSA 175.47, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(S(N)(=O)=O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: NFFOARSMZVEQBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 382.41, ALogP 0.78, HBA 8, HBD 2, PSA 138.37, QED 0.54
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UUROQRRZHCJWGK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 484.59, ALogP 5.82, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)c1Cl
InChIKey: NGKALCMOLVCFHL-ZFWWWQNUSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding affinity to human wild type PDGFRbeta (V582 to Y1009 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 404.92, ALogP 4.22, HBA 7, HBD 3, PSA 93.29, QED 0.59
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CO)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IZZFNAUKHJUKPH-IPYZYDJNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 404.46, ALogP 0.23, HBA 7, HBD 4, PSA 111.49, QED 0.55
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at human alpha4beta2 transfected in rat GH4-C1 cells at holding potential of -70 mV by whole cell patch clamp electrophysiology method
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): C[C@](O)(CS(C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: VIHNKLOUNODTJW-SGKWCMOWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 677.63, ALogP 4.42, HBA 6, HBD 2, PSA 117.61, QED 0.33
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1
InChIKey: UKIVPXWUVXIMDE-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor expressed in CHO-K9 cells assessed as unspecific binding at Kd incubated in dark at 22 degree C for 2 hrs in presence of atropine by FACSCantoII flow cytometric saturation binding study relative to control
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 781.08, ALogP 7.81, HBA 6, HBD 1, PSA 66.25, QED 0.08
Compound (SMILES): Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12
InChIKey: BOOMBLZEOHXPPX-BQYQJAHWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human recombinant wildtype IDH1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 535.79, ALogP 7.56, HBA 5, HBD 1, PSA 85.33, QED 0.27
Compound (SMILES): COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIKey: NBAIXBAUHIQQGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.48, ALogP 3.2, HBA 7, HBD 1, PSA 97.17, QED 0.65
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(F)c2)CC1
InChIKey: NFYQCOMGMFYPLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells co-expressing Galpha16/GPCR assessed as increase in calcium mobilization measured for 30 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.87, ALogP 4.23, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: GEXUHNGZLUQIMG-KXNXZCPBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 217.27, ALogP 2.5, HBA 3, HBD 1, PSA 48.39, QED 0.86
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cnn(-c2ccccc2)n1
InChIKey: FIGVRMOGMRMIGE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA at inactive state by kinetic based analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 434.5, ALogP 2.19, HBA 8, HBD 1, PSA 84.75, QED 0.66
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: LUVGFBXWMIIQJF-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 451.57, ALogP 3.89, HBA 5, HBD 0, PSA 62.32, QED 0.57
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCNc2ccccn2)CC1
InChIKey: RPOKNYKEZIGQTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in CHO-K1 cells assessed as increase in calcium mobilization measured at 2 sec intervals for 180 secs by Fluo-4AM dye based fluorescence assay
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 408.88, ALogP 3.52, HBA 4, HBD 2, PSA 57.26, QED 0.69
Compound (SMILES): CNC(=N)N/N=C(/C)c1ccc2oc3ccc(/C(C)=N/NC(=N)NC)cc3c2c1
InChIKey: GDRFOQDJRLEMDH-UIXGLJBASA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of recombinant GST-tagged PRMT7 (unknown origin) expressed in Escherichia coli using biotin-labeled SMD1 as substrate incubated for 120 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 392.47, ALogP 2.52, HBA 5, HBD 6, PSA 133.68, QED 0.23
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](N)C4)nc32)cc1
InChIKey: OSHLPUOBFBCDRP-GHMZBOCLSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 471 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.38, ALogP 1.51, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CC(C(=O)N[C@@H](C)c1ccc(Cl)c(F)c1)n1nc2cccnn2c1=O
InChIKey: NZRFPISYXWDFOY-RGURZIINSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.78, ALogP 2.12, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): COc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1
InChIKey: SNWXNMFUFJGUTF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 10 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.63, ALogP 5.26, HBA 6, HBD 2, PSA 130.44, QED 0.27
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCNCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: PDHOGOAIZVGCIX-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N2K0
Assay: Inhibition of human ABHD12 expressed in HEK293 cells using 2-OG as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.3, ALogP 2.59, HBA 4, HBD 2, PSA 63.13, QED 0.8
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3ncncc3C2=O)c1)c1cccs1
InChIKey: KYQUYMHBNNIIFU-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: NET: Human norepinephrine transporter (NET) enriched membranes (5 μg) were incubated with 5 nM of radiolabeled [3H]-Nisoxetin in assay buffer containing 50 mM Tris-HCl, 120 mM NaCl, 5 mM KCl, pH 7.4.NSB (non specific binding) was measured by adding 1 μM. After 60 min incubation at 4° C., binding reaction was terminated by filtering through Multiscreen GF/C (Millipore) presoaked in 0.5% polyethyleneimine in Vacuum Manifold Station, followed by 3 washes with ice-cold filtration buffer containing 50 mM Tris-HCl, 0.9% NaCl, pH 7.4.Filter plates were dried at 60° C. for 1 hour and 30 μl of scintillation cocktail were added to each well before radioactivity reading.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.54, ALogP 3.36, HBA 7, HBD 1, PSA 70.59, QED 0.63
Compound (SMILES): CCOc1ccc2oc(CC)cc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: MNQCDAZSMTUQCZ-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 2598 nM (pChEMBL 5.579999923706055)
Descriptors: MW 259.35, ALogP 3.46, HBA 3, HBD 1, PSA 48.39, QED 0.89
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CC(=O)O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: MNYBENXVWGLZEJ-OXNBKUEFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 2991 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.47, ALogP 0.72, HBA 7, HBD 4, PSA 128.56, QED 0.51
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2ccccc2n1
InChIKey: KVDFCDPSKGACEZ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 419.53, ALogP 4.93, HBA 5, HBD 1, PSA 45.46, QED 0.45
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1
InChIKey: BUXIAWLTBSXYSW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor (unknown origin)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 426.48, ALogP 2.84, HBA 9, HBD 2, PSA 139.42, QED 0.5
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)c1cc(Br)c(C)n(Cc2ccc(F)cc2)c1=O
InChIKey: HBOVCHXLXXSXTK-DRJBRKBZSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N2K0
Assay: Inhibition of human ABHD12 expressed in HEK293 cells using 2-OG as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.36, ALogP -0.22, HBA 8, HBD 5, PSA 150.12, QED 0.34
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(C(F)(F)F)c2)CC1
InChIKey: BMEHLDKQUOMXTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells co-expressing Galpha16/GPCR assessed as increase in calcium mobilization measured for 30 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.87, ALogP 5.11, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): CO[C@@]12CC[C@@H](NCCCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: HAVQMMOFQDNJHT-HAOCKTTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 3396 nM (pChEMBL 5.46999979019165)
Descriptors: MW 402.49, ALogP 1.65, HBA 6, HBD 3, PSA 91.26, QED 0.62
Compound (SMILES): Cn1ncc(-c2ccc3cnc(NC(=O)c4cccc(CN5CCCC5)c4)cc3c2)c1CN1CCCCC1
InChIKey: KXSODQSDAXBEHN-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: The screening assay for Wnt activity: The screening assay for Wnt activity is described as follows. Reporter cell lines can be generated by stably transducing cancer cell lines (e.g., colon cancer) or primary cells (e.g., IEC-6 intestinal cells) with a lentiviral construct that includes a Wnt-responsive promoter driving expression of the firefly luciferase gene.SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eight TCF/LEF binding sites. SW480 cells stably expressing the Sp5-Luc reporter gene and a hygromycin resistance gene were selected by treatment with 150 μg/mL of hygromycin for 7 days. These stably transduced SW480 cells were expanded in cell culture and used for all further screening activities. Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 10-point dose-response curves starting from 10 μM) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 384-well white solid bottom assay plates (Greiner Bio-One) with appropriate DMSO backfill for a final DMSO concentration of 0.1%. For Sp5-Luc reporter gene assays, the cells were plated at 4,000 cells/well in 384-well plates with a DMEM medium containing 1% fetal bovine serum, and 1% Penicillin-Streptomycin and incubated for 36 to 48 hours at 37° C. and 5% CO2. Following incubation, 15 μl of BriteLite Plus luminescence reagent (Perkin Elmer) was added to each well of the 384-well assay plates. The plates were placed on an orbital shaker for 2 min and then luminescence was quantified using the Envision (Perkin Elmer) plate reader. Readings were normalized to DMSO only treated cells, and normalized activities were utilized for EC50 calculations using the dose-response log (inhibitor) vs. responsevariable slope (four parameters) nonlinear regression feature available in GraphPad Prism 5.0 (or Dotmatics).
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 508.67, ALogP 5.47, HBA 6, HBD 1, PSA 66.29, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTRPGUCLEKHUTO-AKSMUQGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1119.34
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PTAWHKBYGNKZHT-NETOACFBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Antagonist activity at mouse MC5R assessed as antagonist potency by alphascreen cAMP assay
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 977.14, ALogP -0.92, HBA 10, HBD 9, PSA 311.42, QED 0.06
Compound (SMILES): CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)cc1
InChIKey: JDHQEFMWJITKOK-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as reduction in ATP-dependent phosphorylation of ULight-myelin basic protein substrate peptide incubated for 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 500.6, ALogP 3.92, HBA 6, HBD 3, PSA 112.24, QED 0.38
Compound (SMILES): C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIKey: SPYAJJPHDPVEBQ-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.37, ALogP 0.87, HBA 8, HBD 3, PSA 107.78, QED 0.69
Compound (SMILES): CCc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: TZIKAGOBNORGDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 426.52, ALogP 1.46, HBA 5, HBD 4, PSA 147.46, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: HXWPNVVSLDCVCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 438.53, ALogP 1.39, HBA 5, HBD 4, PSA 147.46, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(O)c2ccccc12)c1ccc(O)cc1O
InChIKey: SNAVGSHSMXDKPJ-UXBLZVDNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Competitive inhibition of cathepsin B (unknown origin) using varying level of RR-AMC as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 10610 nM (pChEMBL 4.96999979019165)
Descriptors: MW 306.32, ALogP 3.85, HBA 4, HBD 3, PSA 77.76, QED 0.51
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](CCC(=O)O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IKXIQVMSQGSVLL-UMYBCCRSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 2233 nM (pChEMBL 5.650000095367432)
Descriptors: MW 446.5, ALogP 1.11, HBA 7, HBD 4, PSA 128.56, QED 0.49
Compound (SMILES): CC1(c2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)CC1
InChIKey: CJWBPPWAPHJBEQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length recombinant DYRK1B using RRRFRPASPLRGPP substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 315.38, ALogP 4.94, HBA 3, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
InChIKey: MMQUJAWFSZRIKT-CYYJNZCTSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human full-length N-terminal GST/His6-tagged CDK9 (1 to 372 residues)/His6-tagged Cyclin-T1 (1 to 726 residues) expressed in sf9 cells using (YSPTSPS)2KK peptide as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 467.9, ALogP 3.15, HBA 10, HBD 3, PSA 190.9, QED 0.38
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BIJIJDJQJHEOKP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.56, ALogP 3.52, HBA 10, HBD 2, PSA 102.91, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OC(=O)N(C)OC
InChIKey: ZUJNWRAQDSOTQS-PKNBQFBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 396.44, ALogP 3.29, HBA 5, HBD 0, PSA 68.31, QED 0.57
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CN(C(=O)/C=C/C(=O)c2ccccc2)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: XYGKXJMVLXBHIE-VAWYXSNFSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to end residues) using GGEEEEYFELVKKKK as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 506.61, ALogP 5.3, HBA 7, HBD 1, PSA 93.01, QED 0.27
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: GFTVRPWYQDITLC-MVBWARRXSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of alphavbeta8 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 821.96, ALogP 1.45, HBA 9, HBD 9, PSA 282.08, QED 0.08
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-MMZHMKMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 2218 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): C[C@@H]1CCN(c2cc(-c3ccccc3)ccn2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIKey: GMXQOYPSMSJQRK-CRAIPNDOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.75, HBA 6, HBD 0, PSA 59.21, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
InChIKey: UFKIKPLPYOYMOM-USJMABIRSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I-Tyr11]-SS14 from human SSTR4 expressed in HEK293-A cells incubated for 30 mins by gamma counting based competition radioligand binding assay
Measurement: IC50 = 10690 nM (pChEMBL 4.96999979019165)
Descriptors: MW 1387.61
Compound (SMILES): Nc1nc(-c2ccc(S(N)(=O)=O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: NFFOARSMZVEQBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.41, ALogP 0.78, HBA 8, HBD 2, PSA 138.37, QED 0.54
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UUROQRRZHCJWGK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 484.59, ALogP 5.82, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)c1Cl
InChIKey: NGKALCMOLVCFHL-ZFWWWQNUSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Binding affinity to human wild type PDGFRalpha (V575 to D1002 residues) expressed in mammalian expression system by kinome scan assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 404.92, ALogP 4.22, HBA 7, HBD 3, PSA 93.29, QED 0.59
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CO)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IZZFNAUKHJUKPH-IPYZYDJNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.46, ALogP 0.23, HBA 7, HBD 4, PSA 111.49, QED 0.55
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membranes preincubated for 5 mins followed by [125I]alpha-bungarotoxin addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): C[C@](O)(CS(C)(=O)=O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: VIHNKLOUNODTJW-SGKWCMOWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 677.63, ALogP 4.42, HBA 6, HBD 2, PSA 117.61, QED 0.33
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1
InChIKey: UKIVPXWUVXIMDE-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor expressed in CHO-K9 cells assessed as unspecific binding at Kd incubated in dark at 22 degree C for 2 hrs in presence of atropine by FACSCantoII flow cytometric saturation binding study relative to control
Measurement: Kd = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 781.08, ALogP 7.81, HBA 6, HBD 1, PSA 66.25, QED 0.08
Compound (SMILES): Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12
InChIKey: BOOMBLZEOHXPPX-BQYQJAHWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 535.79, ALogP 7.56, HBA 5, HBD 1, PSA 85.33, QED 0.27
Compound (SMILES): COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIKey: NBAIXBAUHIQQGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.48, ALogP 3.2, HBA 7, HBD 1, PSA 97.17, QED 0.65
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(F)c2)CC1
InChIKey: NFYQCOMGMFYPLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membranes from CHO-K1 cells stably transfected with the human 5-HT1A receptor. All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-8-OH-DPAT (final concentration 1 nM, Kd 0.8 nM) and 150 μL diluted membranes (10 μg protein per well) prepared in assay buffer (50 mM Tris-HCl, pH 7.4, 10 mM MgCl2, 0.1 mM EDTA, 0.1% ascorbic acid) were transferred to polypropylene 96-well microplate using 96-wells pipetting station Rainin Liquidator (MettlerToledo). Serotonin (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 60 minutes at 27° C. The reaction was terminated by rapid filtration through GF/C filter mate presoaked with 0.3% polyethyleneimine for 30 minutes. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.4) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and then solid scintillator MeltiLex was melted on filter mates at 90° C. for 5 minutes. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (GraphPad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 426.87, ALogP 4.23, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cnn(-c2ccccc2)n1
InChIKey: FIGVRMOGMRMIGE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA at active state by kinetic based analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 434.5, ALogP 2.19, HBA 8, HBD 1, PSA 84.75, QED 0.66
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCNc2ccccn2)CC1
InChIKey: RPOKNYKEZIGQTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membranes from CHO-K1 cells stably transfected with the human 5-HT1A receptor. All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-8-OH-DPAT (final concentration 1 nM, Kd 0.8 nM) and 150 μL diluted membranes (10 μg protein per well) prepared in assay buffer (50 mM Tris-HCl, pH 7.4, 10 mM MgCl2, 0.1 mM EDTA, 0.1% ascorbic acid) were transferred to polypropylene 96-well microplate using 96-wells pipetting station Rainin Liquidator (MettlerToledo). Serotonin (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 60 minutes at 27° C. The reaction was terminated by rapid filtration through GF/C filter mate presoaked with 0.3% polyethyleneimine for 30 minutes. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.4) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and then solid scintillator MeltiLex was melted on filter mates at 90° C. for 5 minutes. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (GraphPad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 408.88, ALogP 3.52, HBA 4, HBD 2, PSA 57.26, QED 0.69
Compound (SMILES): CNC(=N)N/N=C(/C)c1ccc2oc3ccc(/C(C)=N/NC(=N)NC)cc3c2c1
InChIKey: GDRFOQDJRLEMDH-UIXGLJBASA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of recombinant His-tagged human PRMT8 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 peptide as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 392.47, ALogP 2.52, HBA 5, HBD 6, PSA 133.68, QED 0.23
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](N)C4)nc32)cc1
InChIKey: OSHLPUOBFBCDRP-GHMZBOCLSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant full length His6-GST fusion tagged ERK3 (1 to 721 residues) (unknown origin) using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.38, ALogP 1.51, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): COc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1
InChIKey: SNWXNMFUFJGUTF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes preincubated for 10 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.63, ALogP 5.26, HBA 6, HBD 2, PSA 130.44, QED 0.27
Compound (SMILES): CC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCNCC2
InChIKey: UASMEFJXHIESFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in channel inward tail current by whole cell voltage clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 528.05, ALogP 4.63, HBA 4, HBD 2, PSA 78.51, QED 0.51
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2ccccc2n1
InChIKey: KVDFCDPSKGACEZ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of human BMPR2 using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.53, ALogP 4.93, HBA 5, HBD 1, PSA 45.46, QED 0.45
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(C(F)(F)F)c2)CC1
InChIKey: BMEHLDKQUOMXTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membranes from CHO-K1 cells stably transfected with the human 5-HT1A receptor. All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-8-OH-DPAT (final concentration 1 nM, Kd 0.8 nM) and 150 μL diluted membranes (10 μg protein per well) prepared in assay buffer (50 mM Tris-HCl, pH 7.4, 10 mM MgCl2, 0.1 mM EDTA, 0.1% ascorbic acid) were transferred to polypropylene 96-well microplate using 96-wells pipetting station Rainin Liquidator (MettlerToledo). Serotonin (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 60 minutes at 27° C. The reaction was terminated by rapid filtration through GF/C filter mate presoaked with 0.3% polyethyleneimine for 30 minutes. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.4) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and then solid scintillator MeltiLex was melted on filter mates at 90° C. for 5 minutes. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (GraphPad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 476.87, ALogP 5.11, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTRPGUCLEKHUTO-AKSMUQGVSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at NPFFR1 (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1119.34
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4Cl)cc3C(C)(C)C2C)cc1
InChIKey: KIJIVGJUSQHRON-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 499.03, ALogP 5.15, HBA 4, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIKey: SPYAJJPHDPVEBQ-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.37, ALogP 0.87, HBA 8, HBD 3, PSA 107.78, QED 0.69
Compound (SMILES): CC1(c2ccc(-c3coc4ccc(-c5cn[nH]c5)nc34)cc2)CC1
InChIKey: CJWBPPWAPHJBEQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human full length recombinant DYRK2 using casein substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 315.38, ALogP 4.94, HBA 3, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3CCO)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: BIJIJDJQJHEOKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 451.56, ALogP 3.52, HBA 10, HBD 2, PSA 102.91, QED 0.44
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CN(C(=O)/C=C/C(=O)c2ccccc2)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: XYGKXJMVLXBHIE-VAWYXSNFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.61, ALogP 5.3, HBA 7, HBD 1, PSA 93.01, QED 0.27
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: GFTVRPWYQDITLC-MVBWARRXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 821.96, ALogP 1.45, HBA 9, HBD 9, PSA 282.08, QED 0.08
Compound (SMILES): C[C@@H]1CCN(c2cc(-c3ccccc3)ccn2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIKey: GMXQOYPSMSJQRK-CRAIPNDOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.75, HBA 6, HBD 0, PSA 59.21, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
InChIKey: UFKIKPLPYOYMOM-USJMABIRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I-Tyr11]-SS14 from human SSTR5 expressed in HEK293-A cells incubated for 30 mins by gamma counting based competition radioligand binding assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1387.61
Compound (SMILES): Nc1nc(-c2ccc(S(N)(=O)=O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: NFFOARSMZVEQBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 382.41, ALogP 0.78, HBA 8, HBD 2, PSA 138.37, QED 0.54
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)c1Cl
InChIKey: NGKALCMOLVCFHL-ZFWWWQNUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.92, ALogP 4.22, HBA 7, HBD 3, PSA 93.29, QED 0.59
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
InChIKey: NRJVMOFFYPPJEG-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1
InChIKey: UKIVPXWUVXIMDE-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 781.08, ALogP 7.81, HBA 6, HBD 1, PSA 66.25, QED 0.08
Compound (SMILES): Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12
InChIKey: BOOMBLZEOHXPPX-BQYQJAHWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.79, ALogP 7.56, HBA 5, HBD 1, PSA 85.33, QED 0.27
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc(F)c2)CC1
InChIKey: NFYQCOMGMFYPLZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was performed using tissue (rat cortex). All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-prazosin (final concentration 0.2 nM, Kd 0.2 nM) and 150 μL tissue suspension prepared in assay buffer (50 mM Tris-HCl, pH 7.6) were transferred to polypropylene 96well microplate using 96wells pipetting station Rainin Liquidator (MettlerToledo). Phentolamine (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 30 minutes at 30° C. The reaction was terminated by rapid filtration through GF/B filter mate. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.6) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and soaked in 10 mL of liquid scintillation cocktail Ultima Gold MV (PerkinElmer, USA). After even distribution of scintillation cocktail filter bag was sealed. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (Graph Pad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.87, ALogP 4.23, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCNc2ccccn2)CC1
InChIKey: RPOKNYKEZIGQTQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was performed using tissue (rat cortex). All assays were carried out in duplicates. 50 μL working solution of the tested compounds, 50 μL [3H]-prazosin (final concentration 0.2 nM, Kd 0.2 nM) and 150 μL tissue suspension prepared in assay buffer (50 mM Tris-HCl, pH 7.6) were transferred to polypropylene 96well microplate using 96wells pipetting station Rainin Liquidator (MettlerToledo). Phentolamine (10 μM) was used to define nonspecific binding. Microplate was covered with a sealing tape, mixed and incubated for 30 minutes at 30° C. The reaction was terminated by rapid filtration through GF/B filter mate. Ten rapid washes with 200 μL 50 mM Tris-HCl buffer (4° C., pH 7.6) were performed using automated harvester system Harvester-96 MACH III FM (Tomtec). The filter mates were dried at 37° C. in forced air fan incubator and soaked in 10 mL of liquid scintillation cocktail Ultima Gold MV (PerkinElmer, USA). After even distribution of scintillation cocktail filter bag was sealed. Radioactivity was counted in MicroBeta2 scintillation counter (PerkinElmer) at approximately 30% efficiency. Data were fitted to a one-site curve-fitting equation with Prism 6 (Graph Pad Software) and Ki values were estimated from the Cheng-Prusoff equation.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.88, ALogP 3.52, HBA 4, HBD 2, PSA 57.26, QED 0.69
Compound (SMILES): CNC(=N)N/N=C(/C)c1ccc2oc3ccc(/C(C)=N/NC(=N)NC)cc3c2c1
InChIKey: GDRFOQDJRLEMDH-UIXGLJBASA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant His-tagged human G9a expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H3-20 peptide as substrate incubated for 30 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 392.47, ALogP 2.52, HBA 5, HBD 6, PSA 133.68, QED 0.23
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](N)C4)nc32)cc1
InChIKey: OSHLPUOBFBCDRP-GHMZBOCLSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of ERK3 (unknown origin) expressed in HEK293 cells cotransfected with nano-luciferase by NanoBRET assay
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 325.38, ALogP 1.51, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2ccccc2n1
InChIKey: KVDFCDPSKGACEZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of human TGFBR2 using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.53, ALogP 4.93, HBA 5, HBD 1, PSA 45.46, QED 0.45