lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1C(c2cc3c(Nc4ccc5scnc5c4)c(F)cnc3s2)CCCN1C
InChIKey: QLZBJJROQIBXRI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: TR-FRET Assay: All data was collected using a standard TR-FRET screening assay: LanthaScreen Tracer 199 at 50 nM, Eu-anti-His Antibody at 2 nM, 5 nM RIPK2 enzyme, and 1× Kinase Reaction Buffer. There was a 1 hour incubation prior to read. TR-FRET signal of the interaction (340Ex/665Em/615Em) was read at room temperature with standard setting. Background was subtracted of wells containing no enzyme. Percent inhibition was based on uninhibited controls log (inhibitor) vs. response. Variable slope equation was used with no constraints: Log Y=Bottom+(Top−Bottom)/(1+10{circumflex over ( )}((Log IC50−X)*Hill Slope)).Analytical Instrumentation:NMR: Bruker UltraShield-300 or Bruker Ascend-400 spectrometers.LCMS: Shimadzu LCMS-2020 or Agilent technologies 1260 Infinity-6120 Quadrupole LC/MS.Purification:TLC plates: Thin-layer chromatography with E. Merck silica gel 60 F254 pre-coated plates (0.25 mm).Flash chromatography: Agela Technologies CHEETAH-MP200 CH16200 2T-A0099 or Biotage Isolera ISO-PSV ISPS 1832112.
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 412.56, ALogP 5.99, HBA 6, HBD 1, PSA 41.05, QED 0.45
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c1ccc1occc12
InChIKey: DPEBAAUPCCEJDT-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MAT1 (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 278.26, ALogP 3.91, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: ZUURNUDMSWVVCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at -80 mV holding potential by Qpatch clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 582.7, ALogP 4.53, HBA 9, HBD 1, PSA 75.22, QED 0.37
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccnc1
InChIKey: FQJBNNUXCQXZSV-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse B cells assessed as inhibition of antiIgM-induced Akt phosphorylation at ser 473 residue preincubated for 45 mins followed by antiIgM stimulation and measured after 15 mins by immunostaining based flow cytometry analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 374.38, ALogP 2.98, HBA 8, HBD 2, PSA 118.33, QED 0.56
Compound (SMILES): Nc1nccc(COc2cc(F)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: KTRYEZRTYBBSHL-ZIAGYGMSSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R phosphorylation in M-CSF induced human THP1 cells incubated for 30 mins by ELISA assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.91, ALogP 4.36, HBA 7, HBD 3, PSA 93.29, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccc(C)cc3)s2)cc1
InChIKey: WOGMWVBGNNNFPL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Displacement of [3H]PSB-603 from rat adenosine receptor A2B expressed in CHO cell membranes incubated for 75 mins by radioligand competition assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 544.64, ALogP 6.75, HBA 7, HBD 1, PSA 86.11, QED 0.25
Compound (SMILES): N#CCCN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: XDDWLXGEQFTMIY-PPJWLVRDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding Assay : The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA). The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM, for 10 min at rt in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 663.59, ALogP 5.24, HBA 5, HBD 0, PSA 98.55, QED 0.31
Compound (SMILES): CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: IBVNIPPBTCWYJG-DEOSSOPVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 555.73, ALogP 6.48, HBA 6, HBD 3, PSA 99.77, QED 0.13
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](CO)CC4)nc32)cc1
InChIKey: ZHURSLXNNAPMNU-JOCQHMNTSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.41, ALogP 2.18, HBA 8, HBD 2, PSA 97.98, QED 0.72
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccccc1
InChIKey: NJTBKCWDDYQTJT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Displacement of [3H]PSB-603 from rat adenosine receptor A2B expressed in CHO cell membranes incubated for 75 mins by radioligand competition assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 418.91, ALogP 5.95, HBA 4, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): CN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: SMLRBEBCNCWDHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 388.54, ALogP 0.54, HBA 6, HBD 2, PSA 95.74, QED 0.73
Compound (SMILES): C=CC(=O)N[C@@H]1COC[C@@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: ZIJVLVUPDVUSMA-KGLIPLIRSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) expressed in KATO -III cells assessed as autophosphorylation after 1 hr incubation measured by Mesoscale discovery (MSD) assay
Measurement: IC50 = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 520.37, ALogP 2.8, HBA 9, HBD 2, PSA 116.6, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CCN(c4cc(C(=O)Nc5cc6cc(-c7cnn(C)c7)ccc6cn5)ccn4)CC3)cn2)CC1
InChIKey: PEENWSBWWBNUKY-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 616.73, ALogP 3.39, HBA 10, HBD 1, PSA 115.62, QED 0.31
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4(c5nnc(-c6ccc(F)cc6)o5)CC4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: IRBBFXPKIBQFKT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human His-tagged PDGFRB cytoplasmic domain expressed in baculovirus expression system using peptide substrate measured after 1 hr by mobility shift assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 655.7, ALogP 7.29, HBA 9, HBD 1, PSA 111.84, QED 0.14
Compound (SMILES): C=CC(=O)N(C)Cc1c[nH]c2ncnc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)c12
InChIKey: JMPKWKAQXXADIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at Km concentration
Measurement: IC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 481.6, ALogP 5.63, HBA 4, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(Cc2c(CCCCC)cc(O)c([C@@H]3C=C(C)CC[C@H]3C(=C)C)c2O)c1O
InChIKey: UMJIRNQSAUOZKO-HEZKMHOLSA-N
Target: Heat sensitive channel TRPV3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QYD9
Assay: Agonist activity at rat TRPV3 stably transfected in HEK293 cells assessed as increase in calcium influx in presence of ionomycin by Fluo-4-AM dye based spectrofluorimetric method
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 640.95, ALogP 11.6, HBA 4, HBD 4, PSA 80.92, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)Nc1ccccc1
InChIKey: CYVGGMWMJPYYNF-DYJLHVNUSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 deacetylation activity using H3K9Ac as substrate preincubated for 15 mins in presence of NAD+ followed by substrate addition by HPLC analysis
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 951.24, ALogP 6.87, HBA 12, HBD 5, PSA 202.73, QED 0.03
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(=O)N(C)C3CCCC3)no2)cc1O
InChIKey: CKEICVFLYGXFOP-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Affinity Biochemical interaction (HTRF-based inhibition assay) EUB0000732a MLLT1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.41, ALogP 2.76, HBA 5, HBD 1, PSA 86.88, QED 0.91
Compound (SMILES): OCCCNc1ccnc2c1nc(-c1ccco1)n2C1CCCC1
InChIKey: CXELNJALEVTKCV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 35630 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.4, ALogP 3.6, HBA 6, HBD 2, PSA 76.11, QED 0.68
Compound (SMILES): COc1cc(OCc2ccnc(N)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: QPANAVQRQRUDJJ-KBPBESRZSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.49, ALogP 2.97, HBA 9, HBD 3, PSA 115.41, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: HYCPLKOVNZFNAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human C-terminal 6His-tagged AChE (Glu32 to Leu614 residues) expressed in CHO cells using acetylthiocholine iodide as substrate preincubated for 5 mins measured after 15 mins by DTNB reagent based assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 329.36, ALogP 4.25, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5cc[nH]n5)c4)c3n2)cn1
InChIKey: MEZZCEDCBNWCRR-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 341.37, ALogP 4.29, HBA 5, HBD 1, PSA 72.53, QED 0.53
Compound (SMILES): CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: GFDDTDKCZCGJLM-HAQNSBGRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human partial length BRD2-BD2 (E348 to D455 residues) expressed in bacterial expression system by BROMOscan method
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.69, QED 0.86
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZRBKKZYWZRWOFL-GSDLGJSISA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity of LXRbeta (unknown origin)
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): CCn1nc(C(F)(F)F)cc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(OC)n2)cs1
InChIKey: UNFVPHNQVGXPKU-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 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 449.46, ALogP 4.69, HBA 9, HBD 1, PSA 82.68, QED 0.46
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2c1ccc1occc12
InChIKey: DPEBAAUPCCEJDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 278.26, ALogP 3.91, HBA 4, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccnc1
InChIKey: FQJBNNUXCQXZSV-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3kdelta in anti-IgD-induced human whole blood cells assessed as reduction in Akt phosphorylation at ser 473 residue pretreated with compound for 60 mins followed by anti-IgD stimulation measured after 7 mins by Alexa fluor 488 staining based flow cytometry analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 374.38, ALogP 2.98, HBA 8, HBD 2, PSA 118.33, QED 0.56
Compound (SMILES): Nc1nccc(COc2cc(F)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: KTRYEZRTYBBSHL-ZIAGYGMSSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 422.91, ALogP 4.36, HBA 7, HBD 3, PSA 93.29, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccc(C)cc3)s2)cc1
InChIKey: WOGMWVBGNNNFPL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cell membranes incubated for 60 mins by radioligand competition assay
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 544.64, ALogP 6.75, HBA 7, HBD 1, PSA 86.11, QED 0.25
Compound (SMILES): CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: IBVNIPPBTCWYJG-DEOSSOPVSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant full length HDAC11 expressed in baculovirus expression system using Boc-Lys(TFA)-AMC as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 555.73, ALogP 6.48, HBA 6, HBD 3, PSA 99.77, QED 0.13
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](CO)CC4)nc32)cc1
InChIKey: ZHURSLXNNAPMNU-JOCQHMNTSA-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 354.41, ALogP 2.18, HBA 8, HBD 2, PSA 97.98, QED 0.72
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccccc1
InChIKey: NJTBKCWDDYQTJT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cell membranes incubated for 60 mins by radioligand competition assay
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 418.91, ALogP 5.95, HBA 4, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): CN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: SMLRBEBCNCWDHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 420.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 388.54, ALogP 0.54, HBA 6, HBD 2, PSA 95.74, QED 0.73
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4(c5nnc(-c6ccc(F)cc6)o5)CC4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: IRBBFXPKIBQFKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin)
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 655.7, ALogP 7.29, HBA 9, HBD 1, PSA 111.84, QED 0.14
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(Cc2c(CCCCC)cc(O)c([C@@H]3C=C(C)CC[C@H]3C(=C)C)c2O)c1O
InChIKey: UMJIRNQSAUOZKO-HEZKMHOLSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ response preincubated for 5 mins followed by LPC addition by Fluo-4AM dye based fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640.95, ALogP 11.6, HBA 4, HBD 4, PSA 80.92, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)Nc1ccccc1
InChIKey: CYVGGMWMJPYYNF-DYJLHVNUSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human SIRT6 deacetylation activity using H3K9Ac as substrate preincubated for 15 mins in presence of NAD+ followed by substrate addition by HPLC analysis
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 951.24, ALogP 6.87, HBA 12, HBD 5, PSA 202.73, QED 0.03
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(=O)N(C)C3CCCC3)no2)cc1O
InChIKey: CKEICVFLYGXFOP-UHFFFAOYSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Affinity Biochemical interaction (HTRF-based inhibition assay) EUB0000732a MLLT3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.41, ALogP 2.76, HBA 5, HBD 1, PSA 86.88, QED 0.91
Compound (SMILES): OCCCNc1ccnc2c1nc(-c1ccco1)n2C1CCCC1
InChIKey: CXELNJALEVTKCV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A using cGMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 326.4, ALogP 3.6, HBA 6, HBD 2, PSA 76.11, QED 0.68
Compound (SMILES): COc1cc(OCc2ccnc(N)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: QPANAVQRQRUDJJ-KBPBESRZSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.49, ALogP 2.97, HBA 9, HBD 3, PSA 115.41, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: HYCPLKOVNZFNAS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using fluor de lys SIRT1 as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 329.36, ALogP 4.25, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5cc[nH]n5)c4)c3n2)cn1
InChIKey: MEZZCEDCBNWCRR-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of human recombinant HIPK1 using myelin substrate by radiometric scintillation assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 341.37, ALogP 4.29, HBA 5, HBD 1, PSA 72.53, QED 0.53
Compound (SMILES): CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: GFDDTDKCZCGJLM-HAQNSBGRSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human partial length BRD3-BD2 (G306 to P416 residues) expressed in bacterial expression system by BROMOscan method
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.69, QED 0.86
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZRBKKZYWZRWOFL-GSDLGJSISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): Nc1nccc(COc2cc(F)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: KTRYEZRTYBBSHL-ZIAGYGMSSA-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 422.91, ALogP 4.36, HBA 7, HBD 3, PSA 93.29, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccc(C)cc3)s2)cc1
InChIKey: WOGMWVBGNNNFPL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from rat adenosine receptor A3 expressed in CHO cell membranes incubated for 60 mins by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.64, ALogP 6.75, HBA 7, HBD 1, PSA 86.11, QED 0.25
Compound (SMILES): CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: IBVNIPPBTCWYJG-DEOSSOPVSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 555.73, ALogP 6.48, HBA 6, HBD 3, PSA 99.77, QED 0.13
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccccc1
InChIKey: NJTBKCWDDYQTJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat brain cortical membrane A1AR in absence of GTP by scintillation counting analysis
Measurement: IC50 = 0.0929 nM (pChEMBL 10.029999732971191)
Descriptors: MW 418.91, ALogP 5.95, HBA 4, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): CN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: SMLRBEBCNCWDHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 255.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 388.54, ALogP 0.54, HBA 6, HBD 2, PSA 95.74, QED 0.73
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4(c5nnc(-c6ccc(F)cc6)o5)CC4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: IRBBFXPKIBQFKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin)
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 655.7, ALogP 7.29, HBA 9, HBD 1, PSA 111.84, QED 0.14
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(Cc2c(CCCCC)cc(O)c([C@@H]3C=C(C)CC[C@H]3C(=C)C)c2O)c1O
InChIKey: UMJIRNQSAUOZKO-HEZKMHOLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ response preincubated for 5 mins followed by capsaicin addition by Fluo-4AM dye based fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640.95, ALogP 11.6, HBA 4, HBD 4, PSA 80.92, QED 0.12
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(=O)N(C)C3CCCC3)no2)cc1O
InChIKey: CKEICVFLYGXFOP-UHFFFAOYSA-N
Target: YEATS domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULM3
Assay: Selectivity interaction (HTRF-based inhibition assay) EUB0000732a YEATS2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.41, ALogP 2.76, HBA 5, HBD 1, PSA 86.88, QED 0.91
Compound (SMILES): COc1cc(OCc2ccnc(N)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: QPANAVQRQRUDJJ-KBPBESRZSA-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 = 178 nM (pChEMBL 6.75)
Descriptors: MW 401.49, ALogP 2.97, HBA 9, HBD 3, PSA 115.41, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: HYCPLKOVNZFNAS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to 488 residues) expressed in Sf9 insect cells using fluor de lys SIRT1 as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.36, ALogP 4.25, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5cc[nH]n5)c4)c3n2)cn1
InChIKey: MEZZCEDCBNWCRR-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of human recombinant HIPK2 using myelin substrate by radiometric scintillation assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.37, ALogP 4.29, HBA 5, HBD 1, PSA 72.53, QED 0.53
Compound (SMILES): CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: GFDDTDKCZCGJLM-HAQNSBGRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4-BD1 (N44 to E168 residues) expressed in bacterial expression system by BROMOscan method
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.69, QED 0.86
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZRBKKZYWZRWOFL-GSDLGJSISA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of recombinant CYP2C8 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): Nc1nccc(COc2cc(F)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: KTRYEZRTYBBSHL-ZIAGYGMSSA-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.91, ALogP 4.36, HBA 7, HBD 3, PSA 93.29, QED 0.57
Compound (SMILES): CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: IBVNIPPBTCWYJG-DEOSSOPVSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.73, ALogP 6.48, HBA 6, HBD 3, PSA 99.77, QED 0.13
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccccc1
InChIKey: NJTBKCWDDYQTJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat brain cortical membrane A1AR in presence of 100 uM of GTP by scintillation counting analysis
Measurement: IC50 = 0.0981 nM (pChEMBL 10.010000228881836)
Descriptors: MW 418.91, ALogP 5.95, HBA 4, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): CO[C@H]1C[C@@](CC#N)(n2cc(-c3nc(-c4cnn(C)c4)cn4nccc34)cn2)C1
InChIKey: VYWKECFAYKXBQW-MOBUCQHHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.44, ALogP 2.41, HBA 9, HBD 0, PSA 98.85, QED 0.52
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(Cc2c(CCCCC)cc(O)c([C@@H]3C=C(C)CC[C@H]3C(=C)C)c2O)c1O
InChIKey: UMJIRNQSAUOZKO-HEZKMHOLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 stably transfected in HEK293 cells assessed as increase in calcium influx in presence of ionomycin by Fluo-4-AM dye based spectrofluorimetric method
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 640.95, ALogP 11.6, HBA 4, HBD 4, PSA 80.92, QED 0.12
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(C(=O)N(C)C3CCCC3)no2)cc1O
InChIKey: CKEICVFLYGXFOP-UHFFFAOYSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Selectivity interaction (HTRF-based inhibition assay) EUB0000732a YEATS4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.41, ALogP 2.76, HBA 5, HBD 1, PSA 86.88, QED 0.91
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: HYCPLKOVNZFNAS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residus) expressed in baculovirus infected Sf9 insect cells using fluor de lys SIRT1 as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 329.36, ALogP 4.25, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5cc[nH]n5)c4)c3n2)cn1
InChIKey: MEZZCEDCBNWCRR-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H422
Assay: Inhibition of human recombinant HIPK3 using myelin substrate by radiometric scintillation assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.37, ALogP 4.29, HBA 5, HBD 1, PSA 72.53, QED 0.53
Compound (SMILES): CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: GFDDTDKCZCGJLM-HAQNSBGRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4-BD2 (K333 to E460 residues) expressed in bacterial expression system by BROMOscan method
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.69, QED 0.86
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZRBKKZYWZRWOFL-GSDLGJSISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: IBVNIPPBTCWYJG-DEOSSOPVSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.73, ALogP 6.48, HBA 6, HBD 3, PSA 99.77, QED 0.13
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccccc1
InChIKey: NJTBKCWDDYQTJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat brain cortical membrane A1AR assessed as GTP shift
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.91, ALogP 5.95, HBA 4, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: HYCPLKOVNZFNAS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human Neuro2a cells assessed as increase in alpha-tubulin acetylation measured after 24 hrs by Western blot analysis
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.36, ALogP 4.25, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: GFDDTDKCZCGJLM-HAQNSBGRSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human partial length BRDT-BD1 (N21 to E137 residues) expressed in bacterial expression system by BROMOscan method
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.69, QED 0.86
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZRBKKZYWZRWOFL-GSDLGJSISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: IBVNIPPBTCWYJG-DEOSSOPVSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant full length N-terminal GST tagged HDAC5 expressed in sf9 insect cells using Boc-Lys(TFA)-AMC as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 555.73, ALogP 6.48, HBA 6, HBD 3, PSA 99.77, QED 0.13
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccccc1
InChIKey: NJTBKCWDDYQTJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat adenosine receptor A1 by radioligand competition assay
Measurement: Ki = 0.939 nM (pChEMBL 9.029999732971191)
Descriptors: MW 418.91, ALogP 5.95, HBA 4, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: GFDDTDKCZCGJLM-HAQNSBGRSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human partial length BRDT-BD2 (K250 to E382 residues) expressed in bacterial expression system by BROMOscan method
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.69, QED 0.86
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZRBKKZYWZRWOFL-GSDLGJSISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: IBVNIPPBTCWYJG-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 555.73, ALogP 6.48, HBA 6, HBD 3, PSA 99.77, QED 0.13
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccccc1
InChIKey: NJTBKCWDDYQTJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat adenosine receptor A1 by radioligand competition assay
Measurement: Ki = 0.0867 nM (pChEMBL 10.0600004196167)
Descriptors: MW 418.91, ALogP 5.95, HBA 4, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: GFDDTDKCZCGJLM-HAQNSBGRSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human partial length CREBBP (R1081 to G1197 residues) expressed in bacterial expression system by BROMOscan method
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.69, QED 0.86
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZRBKKZYWZRWOFL-GSDLGJSISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: GFDDTDKCZCGJLM-HAQNSBGRSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human partial length EP300 (A1040 to G1161 residues) expressed in bacterial expression system by BROMOscan method
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.39, ALogP 3.32, HBA 5, HBD 2, PSA 74.69, QED 0.86
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: ZRBKKZYWZRWOFL-GSDLGJSISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.37
Compound (SMILES): COc1ccc(SCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: OHHKIRZGQVDOQY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 assessed as decrease in deacetylation of FLUOR DE LYS substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 364.47, ALogP 4.82, HBA 4, HBD 2, PSA 64.35, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1
InChIKey: PQTYDOPYQOAELL-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 284.29, ALogP -0.23, HBA 4, HBD 2, PSA 117.77, QED 0.79
Compound (SMILES): Cc1ccnn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1.Cl
InChIKey: IOYUQYAAMXVOMK-MBUMRYSBSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta6 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(C)c2)CC1
InChIKey: DZXSEYITFJOIRX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 283.37, ALogP 3.53, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1
InChIKey: MJJJRRMQCUUKEO-IZZDOVSWSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PI5P4Kgamma (unknown origin) incubated for 10 mins in presence of [33P]gamma-ATP and ATP by radiometric kinase assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 531.62, ALogP 5.68, HBA 6, HBD 4, PSA 115.04, QED 0.18
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc4c(c3)CCN(C)C4=O)c2)CC1
InChIKey: KPOMAEBWHRSXCL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [32P]S1P from recombinant human S1PR5 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 589.71, ALogP 7.22, HBA 5, HBD 2, PSA 91.34, QED 0.27
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: QIEKHLDZKRQLLN-FOIQADDNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 471.53, ALogP 2.04, HBA 8, HBD 2, PSA 117.42, QED 0.69
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1)Nc1cccc(F)c1
InChIKey: OLZDZYHEIBZXCI-CSKARUKUSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT phosphorylation at Y823 residue in human COLO320DM cells after 2 hrs by Western blot analysis
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 415.43, ALogP 4.23, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1ccc(F)cc1
InChIKey: SHBJYYFMMRJMMJ-HHHXNRCGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl in human U266B1 cells assessed as caspase 3/7 activation for 6 hrs by Caspase 3/7-Glo luminescence assay
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 742.87, ALogP 5.22, HBA 11, HBD 2, PSA 165.02, QED 0.1
Compound (SMILES): CO[C@H]1/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: JQNINBDKGLWYMU-GEAQBIRJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Biotin-DMRPEIWIAQELRRIGDEFNAYYARR peptide binding to 6XHis-tagged human MCl-1 (171 to 327 residues) expressed in Escherichia coli cells after 120 mins by fluorescence polarization assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 613.22, ALogP 5.9, HBA 6, HBD 1, PSA 84.94, QED 0.4
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: LJWNNXVLKPPMLD-NSOVKSMOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 558.76, ALogP 3.03, HBA 7, HBD 6, PSA 124.11, QED 0.14
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSc3cccc(NC(=O)c4cncc(Br)c4)c3)n(-c3ccccc3)n2)cc1C
InChIKey: BRQKWGBEIKPKER-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of spin-labelled adenine nucleotide interaction with human P-gp expressed in Escherichia coli BL21 (DE3) assessed as apparent dissociation constant by ESR analysis (Rvb = 36.5 +/- 3.6 uM)
Measurement: Kd = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 626.58, ALogP 7.61, HBA 6, HBD 2, PSA 88.91, QED 0.17
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-n4cnc(C)c4)nc13)C(=O)N2C
InChIKey: FSMTUHGXWGJNKK-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from BRDT BD1 (unknown origin) incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 357.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 449.49, ALogP 3.13, HBA 7, HBD 1, PSA 106.42, QED 0.5