lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@H](Cc1cc(C2CCCC2)c(O)c(C2CCCC2)c1)C(=O)O
InChIKey: AHWNMARLHXMGNP-ZLSHCLCNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll and rGFP-CAAX assessed as induction of recruitment of Galpha12 to cell membrane using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 1768.15
Compound (SMILES): COc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: LIKUFHJAWCSTNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.35, ALogP 4.94, HBA 5, HBD 2, PSA 85.37, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: KNDFNIBJKXXUQU-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 540.02, ALogP 6.27, HBA 7, HBD 2, PSA 110.53, QED 0.25
Compound (SMILES): Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCCC3)n2)cc1Br
InChIKey: QHKXMFBRQDFRSF-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Inhibition of tracer K5 binding to NanoLuc-fused CASK (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 624.38, ALogP 5.24, HBA 7, HBD 3, PSA 108.48, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)cc1
InChIKey: NFUHNQRIIVETGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 408.39, ALogP 0.43, HBA 7, HBD 1, PSA 157.06, QED 0.57
Compound (SMILES): c1ccc(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)cc1
InChIKey: LNJNVHASYGIIGW-AERCQKQUSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic acetylcholine M4 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 378.52, ALogP 3.69, HBA 5, HBD 1, PSA 50.28, QED 0.86
Compound (SMILES): C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: JNPNRKXZLIGUCT-CQSZACIVSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 362.46, ALogP 3.97, HBA 6, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(SCC(O)CSc2cccc(Br)c2)cc1
InChIKey: AZWQLCSAZOZBSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 334.9 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.4, ALogP 3.34, HBA 5, HBD 2, PSA 80.39, QED 0.65
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: BMXJAODDXNZAPY-WDYNHAJCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 587.76, ALogP 5, HBA 7, HBD 2, PSA 109.32, QED 0.38
Compound (SMILES): C[C@H]1CN(C(=O)CCC2(c3ccccn3)NC(=O)NC2=O)CCN1c1ccc(F)c(Cl)c1
InChIKey: WECKJJDCDPVTTO-XLEXHMCLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE (AA34 to 660) assessed as cleavage of fluorescent substrate using 5FAM-LAQAVRSSSRK-5TAMRA as substrate by biochemical assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 459.91, ALogP 2.43, HBA 5, HBD 2, PSA 94.64, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIKey: ZFKASLNEDKLXRQ-ZISLDXOSSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll and rGFP-CAAX assessed as induction of recruitment of Galpha12 to cell membrane using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1605.91
Compound (SMILES): CCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C
InChIKey: VLPJQDHSMMSRFM-OQKWZONESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 543.75, ALogP 6.88, HBA 6, HBD 1, PSA 56.25, QED 0.12
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JGRILCAPJREQOW-GOQGXRDTSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 889.08, ALogP -1.66, HBA 13, HBD 10, PSA 292.55, QED 0.05
Compound (SMILES): Cc1nc2c([C@H](C)c3ccc(C(F)(F)F)cc3)n[nH]c2c(=O)[nH]1
InChIKey: VGEZNJXGAIKFKY-SSDOTTSWSA-N
Target: GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase (SINGLE PROTEIN), Macaca mulatta
UniProt: B3VTJ2
Assay: PDE2 Inhibition Assay: In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. Rhesus PDE2A3 was amplified from rhesus macaque brain cDNA (Biochain Institute, Hayward, Calif.) using primers based on human PDE2A sequence (accession NM_002599.3) where the forward primer containing a Kozak consensus was 5′-gccaccatggggcaggcatgtggc-3′ and the reverse primer was 5′-tcactcagcatcaaggctgca-3′. Amplification with Easy-A High-Fidelity PCR cloning enzyme (Stratagene, La Jolla, Calif.) was 95° C. for 2 minutes followed by thirty three cycles of 95° C. for 40 seconds, 52° C. for 30 seconds, and 72° C. for 2 minutes 48 seconds. Final extension was 72° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.3-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol. A consensus sequence was developed from multiple clones and then deposited into GenBank (EU812167). AD293 cells (Stratagene, La Jolla, Calif.) with 70-80% confluency were transiently transfected with rhesus PDE2A3/pcDNA3.3-TOPO using Lipofectamine 2000 according to manufacturer specifications (Invitrogen, Carlsbad, Calif.). Cells were harvested 48 hours post-transfection and lysed by sonication (setting 3, 10×5 sec pulses) in a buffer containing 20 mM HEPES pH 7.4, 1 mM EDTA and Complete Protease Inhibitor Cocktail Tablets (Roche, Indianapolis, Ind.). Lysate was collected by centrifugation at 75,000×g for 20 minutes at 4° C. and supernatant utilized for evaluation of PDE2 activity. The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product # R8139). IMAP® technology has been applied previously to examine the effects of phosphodiesterase inhibitors (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate. 100% inhibition is determined using a known PDE2 inhibitor, which can be any compound that is present at 5,000 times its Ki value in the assay described below, such as Bay 60-7550 (Ki-0.2 nM) at 1 μM concentration for 100% inhibition. Bay 60-7550 was obtained from Axxora via Fisher Scientific (cat# ALX-270-421-M025/cat#NC9314773). Put another way, any compound with Ki of 0.2 to about 2 nM could be used at 1 to 10 μM. 0% of inhibition is determined by using DMSO (1% final concentrations).
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 322.29, ALogP 3.13, HBA 3, HBD 2, PSA 74.43, QED 0.76
Compound (SMILES): CCS(=O)(=O)N(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: IKBQDCYGKBPQCS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase Y181C mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 516.53, ALogP 5.4, HBA 7, HBD 1, PSA 122.77, QED 0.35
Compound (SMILES): COc1cc(CC[C@@H](C)N2Cc3cccc(F)c3C2)ccc1O
InChIKey: YYNYULNQESTNGR-CYBMUJFWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and Sigma-2 receptors were carried out by a commercial contract research organization. For Sigma-1 binding, various concentrations of test compounds from 100 μM to 1 nM were used to displace 8 nM [3H](+)pentazocine from endogenous receptors on Jurkat cell membranes (Ganapathy M E et al. 1991, J Pharmacol. Exp. Ther. 289:251-260). 10 μM Haloperidol was used to define non-specific binding. For Sigma-2 receptors various concentrations of test compounds from 100 μM to 1 nM were used to displace 5 nM [3H] 1,3-Di-(2-tolyl)guanidine from endogenous receptors on membranes from rat cerebral cortex in the presence of 300 nM (+)pentazocine to mask Sigma-1 receptors. (Bowen W D, et al. 1993, Mol. Neuropharmcol 3:117-126). 10 μM Haloperidol was used to define non-specific binding. Reactions were terminated by rapid filtration through Whatman GF/C filters using a Brandel 12R cell harvester followed by two washes with ice-cold buffer. Radioactivity on the dried filter discs was measured using a liquid scintillation analyzer (Tri-Carb 2900TR; PerkinElmer Life and Analytical Sciences). The displacement curves were plotted and the Ki values of the test ligands for the receptor subtypes were determined using GraphPad Prism (GraphPad Software Inc., San Diego, Calif.). The percentage specific binding was determined by dividing the difference between total bound (disintegrations per minute) and nonspecific bound (disintegrations per minute) by the total bound (disintegrations per minute).
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 315.39, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): COc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c1
InChIKey: GKYACUAIJLXSDB-YGCWAPBFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 703.87, ALogP 7.7, HBA 9, HBD 0, PSA 101.99, QED 0.15
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2cccc(C(F)(F)F)c2)o1
InChIKey: YVMOMWXCFUSTCG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.32, ALogP 5.04, HBA 3, HBD 1, PSA 63.33, QED 0.69
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: AJAOYOXGWUUMFM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 14790 nM (pChEMBL 4.829999923706055)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1ncc(-c2sc3c(-c4cccs4)ncnc3c2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: PENYKQOAELQWRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.62, ALogP 5.6, HBA 8, HBD 1, PSA 94.07, QED 0.33
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ncccc45)n3)cc2)CC1
InChIKey: KXWJHAJGDMNFNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1cnc3ccc-2nn13
InChIKey: MPTYSFBAWGHTBK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.54, ALogP 2.91, HBA 9, HBD 2, PSA 140.47, QED 0.35
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)c(F)c4)CC3)noc2c1
InChIKey: GSRZQXGOVFSDAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 469.58, ALogP 5.74, HBA 5, HBD 0, PSA 41.74, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)C(CC1CCNCC1)NC(=O)OCC1c2ccccc2-c2ccccc21)OCCCCCCCCCCCCCC.Cl
InChIKey: IEEFKBQIWHYNIP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin) in HEK-Blue-hTLR2 cells assessed as inhibition of TNFalpha-induced NFkappaB activation pretreated for 2 hrs followed by incubation with TNFalpha for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 860.32, ALogP 13.2, HBA 6, HBD 3, PSA 97.92, QED 0.06
Compound (SMILES): CC(=O)NC(=O)[C@H](CCNC(=N)N)NC(=O)[C@@H]1CC(=O)NCCC[C@@H](C(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HUZKXWRKJZMUOH-IRXHXNBUSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 914.13, ALogP 0.18, HBA 12, HBD 9, PSA 266.53, QED 0.06
Compound (SMILES): CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: DQZFFYCUWOXXBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 397.31, ALogP 3.04, HBA 7, HBD 1, PSA 80.4, QED 0.83
Compound (SMILES): Nc1nc(Cl)c2nc(S)n(Cc3cc(C(F)(F)F)ccc3Cl)c2n1
InChIKey: RZFQHMJZZYWCKF-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.21, ALogP 4.07, HBA 6, HBD 2, PSA 69.62, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ATMSTELHXVEGAU-HGUOCSJCSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at human GIPR expressed in HEK293 cells assessed as inhibition of GIP-induced cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2973.28
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC1CCCCC1
InChIKey: HINPSJCWPJZPIN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 338.48, ALogP 1.91, HBA 4, HBD 4, PSA 118.42, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NC2CCN(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: HXKGUKFZYCIHDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 399.39, ALogP 2.57, HBA 4, HBD 2, PSA 92.5, QED 0.83
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCCCCCOc5ccc6c(c5)-c5c(c7c(n5CCc5ccccc5)CC(C)CC7=O)C6=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: ZAIDJPKYLGBLQG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Uncompetitive inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 823, ALogP 11.14, HBA 8, HBD 0, PSA 88.76, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(OC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: AOCZTOCUQOZJKJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of recombinant human LDHB using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 586.64, ALogP 4.7, HBA 8, HBD 2, PSA 137.4, QED 0.27
Compound (SMILES): Cc1nc2c(cnn2-c2csc(C(=O)NC3COC3)c2)cc1Nc1cccc(F)c1Cl
InChIKey: OPNIKHXLTLSOEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 457.92, ALogP 4.46, HBA 7, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)NC1CCc2nc(N)sc2C1
InChIKey: FZTHGRYFMPGYHV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.48, ALogP 1.78, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(N4CCCCC4)c3c2)cnc1Cl)c1ccccc1
InChIKey: JCXHJZJTKTWCDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 479.99, ALogP 5.14, HBA 6, HBD 1, PSA 88.08, QED 0.4
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(Cc3ccc(Cl)cc3)CC2)n1
InChIKey: NGMWQPTYGHLYRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 555.06, ALogP 2.57, HBA 10, HBD 1, PSA 132.36, QED 0.35
Compound (SMILES): Cc1ccc(N2C(=O)C(Cc3ccc(Cl)cc3)=C(Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: PWDKMZIHBQJCLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 481.96, ALogP 3.78, HBA 5, HBD 2, PSA 109.57, QED 0.52
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3C4CCC3CN(c3ncc(C(=O)NO)cn3)C4)c2cc1OC
InChIKey: LKTCVHZKOSVIIY-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/human N-terminal GST-agged NCOR2 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 544.61, ALogP 4.3, HBA 10, HBD 3, PSA 134.87, QED 0.22
Compound (SMILES): CCN1CCN(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIKey: SRZAANLPOLQXJY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 500.55, ALogP 3.57, HBA 6, HBD 1, PSA 77.17, QED 0.56
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CCCC4=O)cc2)c1
InChIKey: UWFRQVUMZSOHBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.46, ALogP 3.2, HBA 6, HBD 1, PSA 90.29, QED 0.71
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c2nc1C(=O)NCCC/C=C/c1cccc-2c1
InChIKey: COLQOIDCTMUDMA-VRPUFIDTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 573.78, ALogP 5.82, HBA 5, HBD 3, PSA 107.19, QED 0.29
Compound (SMILES): CC1(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: XZMNHVVTOKEKOE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fluorescent substrate using as TBIS-1 substrate incubated for 180 mins by biochemical assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 399.28, ALogP 2.02, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): NCc1ccc(-c2ccc(NCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: IVPPSTGPCCFZIK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition West Nile virus NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.58, ALogP 5.55, HBA 5, HBD 3, PSA 76.11, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCC(=O)NCCCNC(=O)NC(=N)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: GAVPOEVMKIHXBX-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y1 receptor in human SK-N-MC cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 1180.34
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(N5CCN(C(=O)Nc6ccc(Cl)c(C(F)(F)F)c6)CC5)ncnc4s3)cc2)CC1
InChIKey: ZYZUOYYVHYGMDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK
Measurement: IC50 = 718.2 nM (pChEMBL 6.139999866485596)
Descriptors: MW 616.11, ALogP 6.14, HBA 7, HBD 1, PSA 67.84, QED 0.3
Compound (SMILES): Cc1c(NC(=O)Nc2cccc(S(N)(=O)=O)c2)oc2ccccc12
InChIKey: CUXISDRIYFAETA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped- flow CO2 hydration assay
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 345.38, ALogP 3.03, HBA 4, HBD 3, PSA 114.43, QED 0.68
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1
InChIKey: GUMKQZCYHBFLDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.81, ALogP 5.63, HBA 5, HBD 3, PSA 88.17, QED 0.48
Compound (SMILES): CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: QHKJAHZIAGMCIK-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged p110delta/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 429.46, ALogP 4.14, HBA 7, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(C4CC(C(=O)NO)C4)CC3)c2cc1OC
InChIKey: XTQVLONAIKOZBJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 494.59, ALogP 4.23, HBA 8, HBD 3, PSA 109.09, QED 0.32
Compound (SMILES): CCCC[Se]CC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: OQEKMFRBPRHRCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 429.3
Compound (SMILES): CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(CCF)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1
InChIKey: OSQTZXWCOXMSCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Inhibition of Mer in mouse BaF3 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 649.67, ALogP 3.78, HBA 10, HBD 1, PSA 114.59, QED 0.29
Compound (SMILES): Clc1ccc(OCc2cccc(-c3nnn[nH]3)c2)c(Cl)c1Cl
InChIKey: QIRSZXZBFHGCPZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 20 uM of deoxycholic acid by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 355.61, ALogP 4.41, HBA 4, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(OC)ccn3)cc2)c(C(N)=O)n1N
InChIKey: VVPLAYNPERQXNL-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 489.54, ALogP 2.26, HBA 8, HBD 3, PSA 158.46, QED 0.34
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)c(F)cc32)cs1
InChIKey: QJBMKTXSJOENPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.86, ALogP 5.12, HBA 5, HBD 2, PSA 58.95, QED 0.48
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCOCCCCOc3cccc2c3)cc1OC
InChIKey: GWVGANOCGSMMAJ-FMXQOUBESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12.6 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition assay
Measurement: Kd = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 773.96, ALogP 8.25, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5cnn(CC6CCCO6)c5C4=O)c(F)c3)cccc2n1
InChIKey: CWJZFECAZYWCIF-UHFFFAOYSA-N
Target: Complement decay-accelerating factor (SINGLE PROTEIN), Homo sapiens
UniProt: P08174
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.49, ALogP 4.05, HBA 6, HBD 0, PSA 65.18, QED 0.45
Compound (SMILES): CCc1cc2cnc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: KQWMSOMOYSGKJA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Fluorescence Anisotropy Binding Assay: PARP3: Recombinant full length PARP3 protein was diluted to 100 nM with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl and incubated for four hours with an equivalent volume of 6 nM fluorescent probe diluted with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl. The final DMSO concentration of the probe was kept below 1% (v/v).
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.49, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2C[C@H]3C[C@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: FZLLSBHPQYLGLH-QRQLOZEOSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK isolated from human HeLa nuclear extract using full length His-tagged p53 as substrate measured after 75 mins in presence of ATP by HTRF assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 351.45, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): COC(=O)N[C@H]1CC[C@@H](n2cc(-c3ccc(Cl)c(N)c3)c3c(N)ncnc32)CC1
InChIKey: UYXYKLOTLJDLNL-BETUJISGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.9, ALogP 3.76, HBA 7, HBD 3, PSA 121.08, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])c3ccc(Cl)cc32)cc1
InChIKey: JNLOBRPTWNLUDP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculovirus-infected Sf9 cells using Boc-Lys (acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 398.87, ALogP 4.28, HBA 4, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)B(O)OC3)nnn1-c1ccccn1
InChIKey: NZLNNIUTJOYBMK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in pooled human liver microsomes using dextromethorphan as substrate preincubated for 30 mins in presence of NADPH followed by substrate addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.13
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3ccc(C(=O)Nc4ccc(Br)cn4)cc32)cc1
InChIKey: IJBHQQMTDZNJTA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculovirus-infected Sf9 cells using Boc-Lys (acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 162.6 nM (pChEMBL 6.789999961853027)
Descriptors: MW 547.43, ALogP 6.02, HBA 6, HBD 3, PSA 94.56, QED 0.21
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C)cn2)cc(Cl)n1
InChIKey: UNCLUWWJNQDLPU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in absence of HSA by ELISA
Measurement: IC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 414.9, ALogP 3.87, HBA 6, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5cc(Br)ccc5OC)cc4)nc3c2)cc1
InChIKey: XOLHDGIAXOGBCY-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded Rhodanese (unknown origin)-mediated conversion of cyanide to thiocyanate treated with compound after refolding of the denatured enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 644.53, ALogP 5.88, HBA 8, HBD 2, PSA 136.83, QED 0.2
Compound (SMILES): CCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C
InChIKey: WPXMCQSKYJYGHB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 298.42, ALogP 0.99, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: RXYVCWSLLHGPOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 84700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 488.53, ALogP 4.49, HBA 7, HBD 1, PSA 124.2, QED 0.31
Compound (SMILES): COCCNc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1Cc1ccccn1
InChIKey: CUJZFENGTCXFNC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in Escherichia coli using FCA as substrate incubated for 15 to 60 mins by fluorometric assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 458.52, ALogP 4.37, HBA 9, HBD 1, PSA 100.12, QED 0.34
Compound (SMILES): COCCNc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1[C@H](C)c1ccccn1
InChIKey: VNTLEGVQLWKYEU-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in Escherichia coli using FCA as substrate incubated for 15 to 60 mins by fluorometric assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.55, ALogP 4.93, HBA 9, HBD 1, PSA 100.12, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YBRHKRVQGIMIIY-KHVQSSSXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y1 receptor in human SK-N-MC cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 1198.36
Compound (SMILES): Fc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: LCJSVVCXJQEDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as reduction in cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 246.29, ALogP 1.63, HBA 3, HBD 2, PSA 43.95, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)nc2)cc1F
InChIKey: GAVRQMDMBSIEDN-IYBDPMFKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 344.41, ALogP 4.05, HBA 5, HBD 0, PSA 43.71, QED 0.59
Compound (SMILES): CCOC(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIKey: YVBRMUSUELCGNA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates. In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader. Data were analyzed using SigmaPlot software (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation.
Measurement: Ki > 75 nM (pChEMBL 7.125)
Descriptors: MW 512.51, ALogP 5.87, HBA 5, HBD 2, PSA 82.17, QED 0.29
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
InChIKey: QBHALCZZZWCCLV-XIPRXZKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in U2OS cells by radioligand binding assay
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.47, ALogP 2.79, HBA 6, HBD 0, PSA 68.2, QED 0.58
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QSJAUBPARAVPRJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2R expressed in human HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 481.54, ALogP 3.84, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: VNLUEMMOFCPORO-DEOSSOPVSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin) expressed in human DPX2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as induction of CYP3A4 transcriptional activity incubated for overnight by luminescence based analysis
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 467.57, ALogP 5.71, HBA 4, HBD 3, PSA 95.69, QED 0.26
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)Nc1ccccc1N
InChIKey: LSKAICRTMVFZOZ-FMDFGENTSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.53, ALogP 5.13, HBA 6, HBD 2, PSA 92.04, QED 0.26
Compound (SMILES): CCCC(=O)NCCn1c(OCC)nc2ccc(OC)cc21
InChIKey: OTYNCFBIMOPRBT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells assessed as increase in cAMP levels incubated at 28 degreeC by cellular dielectric spectroscopic analysis
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 305.38, ALogP 2.36, HBA 5, HBD 1, PSA 65.38, QED 0.81
Compound (SMILES): Cl.Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1
InChIKey: XYFPAGOQZFSLFH-MCJVGQIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 10 mins followed by substrate addition and measured after 60 mins by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 2.53, HBA 4, HBD 2, PSA 58.95, QED 0.86
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCCC4)CC3)c2n1
InChIKey: CLYMONPGUOMIQL-PLQXJYEYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Binding affinity to wild-type human partial length DAPK3 (M1 to A277 residues) expressed in bacterial expression system by measuring active site-directed competition binding based Kinomescan method
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 587.77, ALogP 4.78, HBA 9, HBD 2, PSA 104.62, QED 0.41
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3c(Cl)nccn23)n1
InChIKey: VLJYQKOCIWRKQQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/CyclinT expressed in baculovirus infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKK as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.84, ALogP 4.23, HBA 6, HBD 0, PSA 55.97, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: CEAPZJWXJWNRMC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 200 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 18320 nM (pChEMBL 4.739999771118164)
Descriptors: MW 460.56, ALogP 2.01, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIKey: LIMCWIAJWFVKMM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 366.47, ALogP 2.83, HBA 5, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-APWZRJJASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CCC(c3ccncc3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: UYALXHDMGGCLAX-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.55, ALogP 3.32, HBA 8, HBD 1, PSA 106.78, QED 0.53
Compound (SMILES): CNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)ncn1
InChIKey: NKMQRLZTWIHHCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 467.45, ALogP 6.44, HBA 5, HBD 3, PSA 88.17, QED 0.31
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CN3CCOCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: YTXPYXBASKYQMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Inhibition of Mer in mouse BaF3 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 661.67, ALogP 2.91, HBA 11, HBD 1, PSA 140.89, QED 0.3