lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](C(=O)NC1CCCCC1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KELMVNINESROPO-KURKYZTESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 382.52, ALogP 5.73, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(Cl)cc1
InChIKey: RVAGTSXRUDWALM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 1 mM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 324.77, ALogP 4.35, HBA 3, HBD 2, PSA 76.21, QED 0.75
Compound (SMILES): Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3c2)c1
InChIKey: LAMOBIKYMUWBQW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.44, ALogP 4.21, HBA 6, HBD 3, PSA 122.05, QED 0.41
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncccc23)[C@H](C)C1
InChIKey: OIZGGNJJLMUGKL-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic receptor M2 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.51, ALogP 4.14, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: VUOYAALVGSMUHC-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of SLC13A5 in human HepG2 cells assessed as reduction in citrate uptake
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.34, ALogP 3.85, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4cc5cccnc5[nH]4)c3n2)c1
InChIKey: CMVRNJIMNIKIAU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 312.34, ALogP 3.56, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Oc1cnc(C(F)(F)F)cn1)C2
InChIKey: ZDDXQIUMQYDLCQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Rat and Human Orexin 1 Receptor Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM_001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% FBS, 1× Pen/Strep, 1× sodium pyruvate, 10 mM HEPES, 600 μg/mL G418 and DMEM/F12 (Gibco, Cat #11039), 10% FBS, 1× Pen/Strep, 600 μg/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phosphate Buffered Saline 1× with Calcium and Magnesium, Cat #SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K×G, 5 min at 4° C.), the supernatant was aspirated and the pellets frozen and stored at −800 C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #11836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL, stored on ice, and homogenized for 45 sec prior to addition to the reactions. Competition binding experiments in 96 well polypropylene plates were performed using [3H]-(1-(5-(2-fluoro-phenyl)-2-methyl-thiazol-4-yl)-1-((S)-2-(5-phenyl-(1,3,4)oxadiazol-2-ylmethyl)-pyrrolidin-1-yl)-methanone) (Moraveck Corporation, specific activity=35.3 Ci/mmol), diluted to a 10 nM concentration in PBS (4 nM final). Compounds were solubilized in 100% DMSO (Acros Organics, Cat. #61042-1000) and tested over a range of 7 concentrations (from 0.1 nM to 10 μM). The final concentration of DMSO in the reactions is equal to or less than 0.1%. Total and nonspecific binding was determined in the absence and presence of 10 μM almorexant. The total volume of each reaction is 200 μL (20 μL of diluted compounds, 80 μL of [3H]-(1-(5-(2-fluoro-phenyl)-2-methyl-thiazol-4-yl)-1-((S)-2-(5-phenyl-(1,3,4)oxadiazol-2-ylmethyl)-pyrrolidin-1-yl)-methanone) diluted in PBS and 100 μL of the cell suspension). Reactions were run for 60 min at room temperature and terminated by filtration through GF/C filter plates (PerkinElmer, Cat. #6005174) presoaked in 0.3% polyethylenimine using the cell harvester (PerkinElmer Filtermate). The plates were washed 3 times by aspirating 30 ml PBS through the plates. Plates were dried in 55° C. oven for 60 min, scintillation fluid was added, and the radioactivity was counted on a Topcount (Packard).
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 459.4, ALogP 3.92, HBA 6, HBD 0, PSA 81.1, QED 0.55
Compound (SMILES): C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@H]4C(=O)NC(=O)[C@@H]4C(=O)[C@H]31)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
InChIKey: GAPPHVJLWSRLAC-VBMKUXCYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 501.67, ALogP 5.15, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1c(OCCF)ccc2c1CCO2
InChIKey: WGICPLUIQIXVNT-QLSWKGBWSA-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 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 251.3, ALogP 2.03, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N)c2c1
InChIKey: UNHNDJUQODCOFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of of human recombinant His6-tagged B-Raf V600E mutant expressed in baculovirus infected cells co-expresing CDC37 in presence of [gamma33P]ATP incubated for 60 mins by scintillation counting method
Measurement: Ki <= 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 521.91, ALogP 4.64, HBA 6, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)ccc1OCCN(C)C
InChIKey: FFMBLUIQUJAMEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.08, ALogP 6.06, HBA 8, HBD 3, PSA 117.29, QED 0.15
Compound (SMILES): Cc1ccc(SC[C@@H]2[C@@H](O)[C@H]3[C@H](C(=O)O)[C@H]3[C@]2(N)C(=O)O)cc1C.Cl
InChIKey: ITFXZZZIDRFIPI-BYRSKMSESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu2 receptor expressed in hamster AV12 cell membranes co-expressing rat EAAT1 incubated for 90 mins by top count scintillation method
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 351.42, ALogP 1.12, HBA 5, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3n2)c1
InChIKey: ZIYYMOKJYCWIDW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.51, ALogP 4.83, HBA 6, HBD 2, PSA 99.27, QED 0.38
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(OC6CC6)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: SDFINNXRAFPGPH-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay C: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phospho Tyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity. Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10) compound concentrations.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 585.64, ALogP 4.05, HBA 9, HBD 2, PSA 136.97, QED 0.33
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1)C1CCCC1
InChIKey: XGSPOGHKPCDFAJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 516.58, ALogP 7.1, HBA 4, HBD 3, PSA 99.35, QED 0.23
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OCC(C)C
InChIKey: FRBWWFCMPFPUEW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 522.58, ALogP 7.14, HBA 7, HBD 2, PSA 107.74, QED 0.25
Compound (SMILES): Cc1cc(Nc2ccc(CC#N)cc2)nc(-c2ccccc2)n1
InChIKey: IWHRIAMDEODAMD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 60 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.37, ALogP 4.26, HBA 4, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1c(OCC2CC2)ccc2occc12
InChIKey: HMLRTUGCQZRYDU-YLAFAASESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B 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 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 257.33, ALogP 3.28, HBA 3, HBD 1, PSA 48.39, QED 0.89
Compound (SMILES): COc1cc(CNC2CCN(Cc3ccccc3)C2)cc(OC)c1OC
InChIKey: SYXPKAXGFWBJTP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 356.47, ALogP 3.08, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(C/C=C/C(=O)NCCN2CCCCC2)C3)nc1-c1cnn(C(C)C)c1
InChIKey: KPOGQKLMDVMRPR-BQYQJAHWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant in human MOLM13 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 542.73, ALogP 4.49, HBA 8, HBD 2, PSA 91.21, QED 0.36
Compound (SMILES): CO[C@@]12CC[C@H](N[C@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SILMEZJWWQTRJT-MMUDNFAGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 464.56, ALogP 2.48, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCC(=O)Nc3ccccc3N)[nH]c2c1=O
InChIKey: LTIUMESBJKPDGG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 139.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 577.69, ALogP 6.23, HBA 6, HBD 4, PSA 131.24, QED 0.1
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@@]3(O)C(F)(F)F
InChIKey: SKKRJIZEQTTZMZ-MQMFZEHDSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Agonist activity at Go2-q-coupled mouse EBI2 expressed in COS7 cell membranes assessed as stimulation of [35S]GTPgammaS binding preincubated for 20 mins followed by [35S]GTPgammaS addition and measured after 1 hr by scintillation counting analysis
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 486.66, ALogP 6.41, HBA 3, HBD 3, PSA 60.69, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(C1=C[C@H](C)N(C)CC1)=Nc1cc(Cl)ccc1N2
InChIKey: ZWNNGKIBLRYSNC-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human dopamine D1 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.88, ALogP 5.18, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): COc1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1C(F)(F)F
InChIKey: OXAJNGNEEZUPQQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 60 mins by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 359.35, ALogP 5.22, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCC(F)F)C[C@H]12
InChIKey: BSCDUXJFTLEDRY-RKQMVLKSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.76, ALogP -0.27, HBA 8, HBD 4, PSA 139.18, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4c(N)nccc4c3)n2)cc1
InChIKey: XJFNVUPGNZEXOI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant human SET7/9 using core histone as substrate by hotspot assay
Measurement: IC50 = 79800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 457.54, ALogP 3.27, HBA 7, HBD 3, PSA 127.82, QED 0.41
Compound (SMILES): CC1CCCN(CCCCCOc2ccc3oc4cc(Cl)ccc4c(=O)c3c2)C1
InChIKey: SSEQRAVSHBBQRH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 2829 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.95, ALogP 5.88, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccccc3)s2)cc1
InChIKey: UEVKJYBSYSNIQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.61, ALogP 6.44, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)c(F)cc2F)CC1
InChIKey: ZYNSPVDHQWDCDI-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells using [3H]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 453.51, ALogP 5.56, HBA 4, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CC(C3CCCCC3=O)C2=O)cc1
InChIKey: KYKULIADGHPMDB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5LOX expressed in baculovirus infected Sf insect cells using linoleic acid as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 21310 nM (pChEMBL 4.670000076293945)
Descriptors: MW 350.4, ALogP 0.97, HBA 5, HBD 1, PSA 114.61, QED 0.82
Compound (SMILES): Cc1c(NC(=O)Nc2cccc(S(N)(=O)=O)c2)sc2nc3ccccc3n12
InChIKey: LNLJFGRILDCQEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.47, ALogP 3.15, HBA 6, HBD 3, PSA 118.59, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: PAQULTPIKMYIGM-UNOMPAQXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 3785 nM (pChEMBL 5.420000076293945)
Descriptors: MW 309.37, ALogP 3.29, HBA 4, HBD 0, PSA 58.74, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: OTJOBCMTWIFWOC-UFYCRDLUSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His6-tagged PRMT1 expressed in Escherichia coli BL21(DE3) using H4-21 peptide as substrate preincubated for 10 mins in presence of SAM followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.65, ALogP -1.23, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)o2)cc1
InChIKey: GTBVEXGIMBFCEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1977 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.42, ALogP 2.5, HBA 7, HBD 1, PSA 116.15, QED 0.51
Compound (SMILES): c1cc2[nH]c(-c3n[nH]c4ccc(-c5cncc(CN6CCCCC6)c5)cc34)cc2c(N2CCCCC2)n1
InChIKey: FZEFDGCWRNKUHS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 491.64, ALogP 6.14, HBA 5, HBD 2, PSA 76.73, QED 0.31
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4cccc(NC(=O)CCl)c4)n[nH]c3c2)c1
InChIKey: RGTPQWZZUGUUOY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.91, ALogP 4.68, HBA 5, HBD 3, PSA 105.34, QED 0.34
Compound (SMILES): Cc1ccc(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)cc1
InChIKey: PUVZCXWHNDJBCX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 2 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 121.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 505.58, ALogP 4.61, HBA 5, HBD 4, PSA 122.01, QED 0.25
Compound (SMILES): CN(C)CCCNC(=O)CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: KBOFBNLZWGMLHR-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Time dependent inhibition of GSTP1-1 (unknown origin) assessed as inhibition constant using reduced GSH and CDNB as substrate by spectrophotometric method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 481.58, ALogP 3.17, HBA 10, HBD 1, PSA 140.7, QED 0.12
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2nc(C)nc2n1
InChIKey: FHNNVDXNLOGZGH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.53, ALogP 3.7, HBA 6, HBD 0, PSA 63.39, QED 0.66
Compound (SMILES): COc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)ccnc5[nH]4)c3n2)c1
InChIKey: HGCUJVRYFCOGNQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 3.96, HBA 7, HBD 2, PSA 108.5, QED 0.45
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](N)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: VLRDSZCQUGDLOB-RNJTYBCJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as reduction in MCP1-induced chemotaxis measured after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.47, ALogP 2.05, HBA 6, HBD 3, PSA 113.24, QED 0.66
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1)C1CC1
InChIKey: JJCQJVNYQIBWFY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 395.43, ALogP 3.91, HBA 5, HBD 3, PSA 112.24, QED 0.43
Compound (SMILES): CO[C@@]12CC[C@@H](NCCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YVIWVBIKSGCPNJ-RERAUARKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 388.46, ALogP 1.26, HBA 6, HBD 3, PSA 91.26, QED 0.7
Compound (SMILES): CCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C
InChIKey: CBWCJYFVVHOTAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 554.7, ALogP 5.28, HBA 7, HBD 1, PSA 81.25, QED 0.44
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(C2CC2)c(F)c1
InChIKey: ANYSBBRPHMOGCR-NSHDSACASA-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 >= 100 nM (pChEMBL 7)
Descriptors: MW 355.37, ALogP 1.78, HBA 6, HBD 1, PSA 81.29, QED 0.76
Compound (SMILES): COc1ccc(-c2cnc3c4ncccc4nn3c2)cc1
InChIKey: JRZBIXAPMAWODK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using varying level of p-tyramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 107.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)nc45)nc23)CC1
InChIKey: BLRZRTTYTOVFAF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.49, ALogP 2.29, HBA 8, HBD 3, PSA 128.53, QED 0.4
Compound (SMILES): Cc1c(-c2ccc(F)cc2)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: GIIQJQXIDJSXLH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells using [ethanolamine-1-3H]AEA as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopy
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.53, ALogP 5.6, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): CN1CCCC1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: ZNBIDBZCIOXZIT-DHKWPOFJSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to GST-tagged ERRbeta LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 6008 nM (pChEMBL 5.21999979019165)
Descriptors: MW 457.61, ALogP 5.99, HBA 4, HBD 2, PSA 52.93, QED 0.37
Compound (SMILES): CCN(CC)Cc1ccc(Cn2c(=O)c(OCc3ccc(C(=O)NO)cc3)c(-c3ccccc3)c3ccccc32)cc1
InChIKey: DDBRHLGFUOFBFM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor-de-Lys as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 561.68, ALogP 6.26, HBA 6, HBD 2, PSA 83.8, QED 0.15
Compound (SMILES): O=C(c1ccccc1)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CEHLZWQQNGVVIG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 482.6, ALogP 4.7, HBA 3, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): CC(C(=O)N[C@@H](C)c1ccc(Cl)c(F)c1)n1nc2ncccn2c1=O
InChIKey: YITOIFIMSCSPAE-RGURZIINSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR 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): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)c1
InChIKey: FJLSVPKDQYFPRZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 462.53, ALogP 6.04, HBA 4, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): COc1ccc(CNC(=O)CCl)c2c1C(=O)C(O)(O)C2=O
InChIKey: NSDKREDPVCOGGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 313.69, ALogP -0.39, HBA 6, HBD 3, PSA 112.93, QED 0.4
Compound (SMILES): N#Cc1cccc(Oc2ccc(Nc3ncnc4cc(OCCCN5CCOCC5)c(NC(=O)c5cc([N+](=O)[O-])ccc5F)cc34)cc2Cl)c1
InChIKey: NESHQVCFRMHBDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 698.11, ALogP 7.09, HBA 11, HBD 2, PSA 164.77, QED 0.08
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C(C)(C)C)c6)cc45)cc23)CC1
InChIKey: WCZIQPXKHUMUTE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 509.62, ALogP 4.3, HBA 7, HBD 3, PSA 118.72, QED 0.33
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1coc2cc(Br)ccc2c1=O
InChIKey: SWALMABHEZMNIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated with enzyme for 15 mins followed incubation with substrate for 20 mins by Amplex red reagent based fluorescence based analysis
Measurement: IC50 = 19730 nM (pChEMBL 4.710000038146973)
Descriptors: MW 441.33, ALogP 3.95, HBA 4, HBD 1, PSA 62.55, QED 0.67
Compound (SMILES): CN1CCC(CNC2=NC(=O)/C(=C/c3csc(-c4ccc(OC(F)(F)F)cc4)n3)S2)CC1
InChIKey: XPNXJUTYEUAHQN-YVLHZVERSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of human DAPK1
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 482.55, ALogP 4.61, HBA 7, HBD 1, PSA 66.82, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccc(S(=O)(=O)O)cc3)C2=O)cc1
InChIKey: WKKJJBHEVRIXJS-ROMGYVFFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His6-tagged TEV cleavage site-fused human PTP1B (2 to 297 residues) expressed in Escherichia coli BL21(DE3)RILcodon+ or BL21(DE3)RPcodon+ using 4-nitrophenylphosphate as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 537.51, ALogP 3.24, HBA 10, HBD 2, PSA 180.87, QED 0.19
Compound (SMILES): Cc1cn(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C(C)(C)C)c6)nc45)nc23)cn1
InChIKey: AFKZNOLMBFWUGE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.55, ALogP 4.44, HBA 8, HBD 3, PSA 142.95, QED 0.33
Compound (SMILES): CNC(=O)c1cc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)cs1
InChIKey: WYRYAZSGQNDTJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 375.84, ALogP 3.59, HBA 5, HBD 3, PSA 88.05, QED 0.65
Compound (SMILES): Cc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)cc(=O)n1-c1cccc(Cl)c1Cl
InChIKey: PSVZVCXMHUGMIG-HSZRJFAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Biochemical Assay: The inhibition of SHP2 by compounds of the invention was monitored using the surrogate substrate DiFMUP after protein activation by a peptide bearing two appropriately spaced phosphotyrosine. Full length SHP2 protein (Recombinant HumanSHP-2, E. coli derived Ser2Arg593, N-terminal 6His tag from R&D systems; 0.0.24 nM) was incubated with activating peptide, IRSI_2pY (New England Peptide, 140 nM) and DiFMUP (molecular probes, 80 uM) at RT in buffer (HEPES pH 7.2 60 mM, DDT 5 mM, KCl 75 mM, NaCl 75 mM, EDTA 1 mM, Tween 20 0.05%) in presence of compound (10 concentrations range, top concentration 50 μM) for 60 min. The generation of the DiFMU product by activated SHP2 was monitored through Fluorescence measurement with a PerkinElmer Envision reader. The inhibitor dose response curves were analyzed with Genedata Screener.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 455.39, ALogP 4.69, HBA 5, HBD 1, PSA 64.15, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: BOINVTPNMVFXLH-RDUCGPRXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in mouse NG108-15 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1206.46
Compound (SMILES): Nc1cc(-c2ccco2)nn1-c1ccccc1
InChIKey: QLWCNJZKCFQJKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human OVCAR-3 cells assessed as reduction in PGE2 level incubated for 30 mins by ELISA
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 225.25, ALogP 2.71, HBA 4, HBD 1, PSA 56.98, QED 0.73
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccc1F)c1ccc2ccccc2c1
InChIKey: CXOSZPBZRSVJMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5HT2A receptor measured after 20 mins by liquid scintillation counter method
Measurement: Ki = 105.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 388.49, ALogP 4.9, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCOCCOc2cc(ccc2C(=O)O)-c2cnn3ccc1nc23
InChIKey: PZILEJGYWZTBCD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha' expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 440.46, ALogP 3.25, HBA 8, HBD 1, PSA 115.49, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: SRCGSXKCMDYLRX-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 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 639.67, ALogP 2.26, HBA 9, HBD 6, PSA 208.9, QED 0.1
Compound (SMILES): CCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@H](Oc2ccnc3ccccc23)CC1
InChIKey: PIJNFSJZBDBXDE-DCELGARWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS induced human whole blood assessed as tryptophan/kynurenine level measured after 18 hrs by RapidFire mass spectrometry
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 458.56, ALogP 6.12, HBA 7, HBD 1, PSA 82.3, QED 0.34
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: RAPJIPXYCVHSNT-UHFFFAOYSA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK1 expressed in Escherichia coli BL21(DE3) assessed as amount of cysteine produced using O-acetyl-L-serine as substrate incubated for 12 mins by acid-ninhydrin based spectrophotometric assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.15, ALogP 4.34, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): O=C(CN1CCc2ccc(Br)cc21)N1CCCCC1
InChIKey: KFNXESZJDCISIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 323.23, ALogP 2.82, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3c(C4CCN(C)C4)cccn3c2=O)cc1
InChIKey: HYIDPUSUFBHOJP-ATNAJCNCSA-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 >= 100 nM (pChEMBL 7)
Descriptors: MW 393.49, ALogP 2.1, HBA 6, HBD 1, PSA 71.64, QED 0.72
Compound (SMILES): Cc1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: GRLGGJHKWVARHL-GCJKJVERSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human alphavbeta3 integrin stably expressed in human K562 cells assessed as inhibition of cell adhesion to GST-LAP1 incubated for 30 mins by BCECF-AM staining based fluorescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.54, ALogP 3.79, HBA 4, HBD 2, PSA 82.53, QED 0.71
Compound (SMILES): C[C@]1(c2ccccc2)CN(Cc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AKLFLVCBPUPSAL-BJKOFHAPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 493.49, ALogP 6.56, HBA 2, HBD 1, PSA 23.47, QED 0.41
Compound (SMILES): c1cncc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIKey: WKOOTJPUMAQZFO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 472.56, ALogP 5.22, HBA 6, HBD 2, PSA 99.27, QED 0.36
Compound (SMILES): OB1OCc2ccc(NC(=S)NCc3ccccc3)cc21
InChIKey: SWJMIANHGCEZLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 298.18
Compound (SMILES): FC(F)(F)CCc1cccc2c1CC[C@@H]1CNCCN21
InChIKey: GWBANSGBBGLJLN-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 284.32, ALogP 2.91, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CN1CCN(CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)c2cc([N+](=O)[O-])ccc2F)CC1
InChIKey: OWOFECSJQXVKKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 612.04, ALogP 5.48, HBA 9, HBD 2, PSA 125.76, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cccc(Cl)c1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: VNHYPPWVEYZIST-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.92, ALogP 6.12, HBA 2, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(Nc3ccccc3)c3c(=O)[nH]c4ccccc4c3c2)cc1
InChIKey: HRRGCMMSBNAMSJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (107 to 449 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 392.46, ALogP 6.1, HBA 3, HBD 2, PSA 54.12, QED 0.36
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(OC(F)(F)F)c(F)c1
InChIKey: JVALCDSEVQNAJV-VIFPVBQESA-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 >= 100 nM (pChEMBL 7)
Descriptors: MW 399.3, ALogP 1.81, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3c2CCN3)CC1
InChIKey: PKCZHVJFTWAZHM-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 assessed as inhibition of forskolin-induced cAMP accumulation after 40 mins by LANCE Ultra cAMP kit-based TR-FRET assay
Measurement: EC50 = 0.01318 nM (pChEMBL 10.880000114440918)
Descriptors: MW 449.93, ALogP 4.06, HBA 4, HBD 2, PSA 53.6, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)c1
InChIKey: HYQGRYRHNUHTJF-PDDLMNHVSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant human LXRbeta LBD (215 to 461 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins under shaking condition and measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 566.65, ALogP 4.96, HBA 6, HBD 2, PSA 113.01, QED 0.46
Compound (SMILES): O=C(Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)NO
InChIKey: QSJDYSVPIFWJMO-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC5 (656 to 1122 residues) expressed in baculovirus infected Sf9 insect cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 343.39, ALogP 4.18, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): COc1cncc(C#Cc2c[nH]nc2C(=O)Nc2ccc(OCCN3CCCC3)nc2)c1
InChIKey: VFSDOLRJUPLZNY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 2.33, HBA 7, HBD 2, PSA 105.26, QED 0.55
Compound (SMILES): C=C(F)C(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: GRLPJXHTSUIFNY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human His-tagged FGFR2 (403 to 822 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.35, ALogP 5.85, HBA 7, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc([N+](=O)[O-])ccc2OC)[nH]1
InChIKey: MEUMZPCNBJWULD-RPWUZVMVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 539.68, ALogP 5.2, HBA 7, HBD 2, PSA 130.46, QED 0.19
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2ccccc2o1
InChIKey: KYHRJRLKNXKQIL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated with enzyme for 15 mins followed incubation with substrate for 20 mins by Amplex red reagent based fluorescence based analysis
Measurement: IC50 = 33290 nM (pChEMBL 4.480000019073486)
Descriptors: MW 362.43, ALogP 3.19, HBA 4, HBD 1, PSA 62.55, QED 0.77
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(-c4cn(CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cc3)oc12
InChIKey: MRMQVUIZIOZVSD-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Potentiation of amphotericin-induced cytotoxicity against human DU-145 cells over expressing CYP1B1 assessed as reversal of CYP1B1 mediated drug resistance at 5 uM after 48 hrs by MTT assay (Rvb = 43.25 +/- 1.7 nM)
Measurement: IC50 = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 785.81, ALogP 5.94, HBA 13, HBD 1, PSA 181.39, QED 0.08