lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCCCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: FUEBHAJCPDIBKG-MGTFOJIVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1063.35
Compound (SMILES): COc1cc(C)c2c(c1)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCCC(C)C(=O)O)O2
InChIKey: BTPJQWVLOIDOEV-OVVCESAVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.64, ALogP 7.43, HBA 3, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): CN(C)c1ccc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cc1
InChIKey: XXOZKOQBZDSJCB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 484.91, ALogP 6.76, HBA 6, HBD 2, PSA 65.97, QED 0.31
Compound (SMILES): COc1ccc(N2/C(=N/c3ccc(I)cc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: QROMYRKSNGJTRP-BYCLXTJYSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 504.37, ALogP 7.13, HBA 2, HBD 0, PSA 24.83, QED 0.28
Compound (SMILES): O=C(Nc1cncc(OCC2CCN(Cc3ccccc3Cl)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: UEHKJGRQXQMNEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 520.03, ALogP 5.02, HBA 6, HBD 2, PSA 96.45, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: WNZPTMMXFUGYBN-PBHICJAKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 534.53, ALogP 4.42, HBA 7, HBD 1, PSA 84.42, QED 0.45
Compound (SMILES): Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NC4CCC(F)(F)CC4)ccc3C)cnc2N)s1
InChIKey: NWOGAKBGRRKZPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 479.58, ALogP 4.32, HBA 7, HBD 2, PSA 110.86, QED 0.56
Compound (SMILES): N#Cc1cc(-c2nccc(O)n2)ccc1OCc1cccc(F)c1
InChIKey: IFKKKULBYCVOFM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 321.31, ALogP 3.44, HBA 5, HBD 1, PSA 79.03, QED 0.8
Compound (SMILES): N#CCCn1cc(-n2c(-c3cccs3)cc3cnc4[nH]ccc4c32)cn1
InChIKey: CYCLMLGHCBIXRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (850 to 1154 residues) expressed in baculovirus expression system
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 358.43, ALogP 4.35, HBA 6, HBD 1, PSA 75.22, QED 0.52
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3c(c2)CCN3)cnc1Cl)c1ccccc1
InChIKey: PWUUEOCIWNDVEM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 385.88, ALogP 4.17, HBA 4, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): CC1(C)CCCN1c1nccc(-c2cnn3ncccc23)n1
InChIKey: UEVVDEJUWJCIEB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 294.36, ALogP 2.57, HBA 6, HBD 0, PSA 59.21, QED 0.73
Compound (SMILES): Nc1nc2cc(O[C@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)ccc2cc1Br
InChIKey: ZFKJNZBRQKSTDZ-OKLJIELZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 513.35, ALogP 2.14, HBA 10, HBD 4, PSA 154.56, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(CN2c3ccccc3Sc3ccccc32)cc1)NO
InChIKey: IUNBZMIRGDCDMI-BUHFOSPRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 374.47, ALogP 5.01, HBA 4, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): Cc1ccc(NCc2ccc(C(F)(F)F)nc2)cc1NC(=O)c1cnc2ccccn12
InChIKey: LPRZAUFQZXRQPC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 3147 nM (pChEMBL 5.5)
Descriptors: MW 425.41, ALogP 4.92, HBA 5, HBD 2, PSA 71.32, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: BCIJIADGKCVCOI-XKIFMCPMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1168.43
Compound (SMILES): Cl.Cl.NC[C@H](NC(=O)CNCc1ccc(Cl)cc1)c1ncc(CO)s1
InChIKey: YVWLOAYLLZSHQU-GXKRWWSZSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 23400 nM (pChEMBL 4.63100004196167)
Descriptors: MW 354.86, ALogP 1.19, HBA 6, HBD 4, PSA 100.27, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2nc3cc(Cl)c(Cl)cc3n3cnnc23)cc1
InChIKey: DTPZYFMFEWGOBZ-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.81, ALogP 5.84, HBA 8, HBD 1, PSA 107.71, QED 0.28
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(I)cc2)cc(C)c1O
InChIKey: PVJWWTLLOMENRE-FPYGCLRLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 378.21, ALogP 4.51, HBA 2, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): COC[C@H](C)n1cnnc1-c1cccc(NC(=O)c2cn(C)nc2OC)n1
InChIKey: ATCOLITULJJMES-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 371.4, ALogP 1.54, HBA 9, HBD 1, PSA 108.98, QED 0.67
Compound (SMILES): O/N=C(/Nc1cccc(Cc2ccccc2)c1)c1ccc2occc2c1
InChIKey: HDIQDNKHSVITCK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.4, ALogP 5.27, HBA 3, HBD 2, PSA 57.76, QED 0.23
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Br)cc13)CCCCC2
InChIKey: MBSOQIYRYHESRL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 291.19, ALogP 3.85, HBA 2, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1cccnc1
InChIKey: VRMTXLZCMYQLPQ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 496.38, ALogP 2.41, HBA 7, HBD 2, PSA 123.05, QED 0.49
Compound (SMILES): COc1ccc(Cc2nc3c(-c4ccc(=O)n(C)c4)c(-c4ccccc4)nc(N)n3n2)nc1
InChIKey: KTEXNEUQDJNGIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 439.48, ALogP 2.73, HBA 9, HBD 1, PSA 113.22, QED 0.45
Compound (SMILES): CCCCc1oc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: IQAVFMLYACCMFU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 81600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 686.84, ALogP 9.5, HBA 6, HBD 1, PSA 88.85, QED 0.08
Compound (SMILES): CC(C)Oc1cc(CCC(C)(C)N2Cc3cccc(F)c3C2)ccc1O
InChIKey: CZMKZNSLFDBBJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In Vitro Toxicity: Representative sigma-2 antagonists test compounds do not induce neuronal or glial toxicity with acute or chronic dosing in vitro. The sigma-2 receptor antagonists eliminate or reduce Abeta oligomer-induced changes in membrane trafficking. No significant effect of compounds on membrane trafficking occurs when dosed without oligomers. There is no toxicity relative to neuron number, glial number, nuclear size, nuclear morphology, neurite length, cytoskeletal morphology when tested up to 10 times the EC50 concentration for three days. See, e.g., WO2013/029060, Table 12, which is incorporated herein by reference.In vitro toxicity for Test Compounds is tested in a number of standard assays. Preferrably, testing in vitro tox studies reveals there is no genotoxicity at 10 μM (AMES, micronucleus, bacterial cytotox); HepG2 toxicity at 100-fold above affinity at sigma-2 receptor, in HepG2 tumor cell line; inhibition of CYP 450 enzymes 2D6, 3A4, and 2C19 at 10 μM; and hERG inhibition.
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 357.47, ALogP 5.05, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Cc1nc2c([C@H](C)c3ccc(C(F)(F)F)cc3)nn(CCF)c2c(=O)[nH]1
InChIKey: NRNCNVFYSNFESE-SECBINFHSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
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 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.33, ALogP 3.57, HBA 4, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](CCCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KNMXBMAPPRIYDH-BPTUYQQTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 718.9, ALogP 1.91, HBA 9, HBD 8, PSA 227.87, QED 0.06
Compound (SMILES): COc1ncc(-c2ccnc(N(C)C)n2)s1
InChIKey: CLJMNJCFXASGOA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 236.3, ALogP 1.67, HBA 6, HBD 0, PSA 51.14, QED 0.81
Compound (SMILES): COc1cc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc(OC)c1OC.Cl
InChIKey: YPKZOIPHSHYWHJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 2.52, HBA 7, HBD 4, PSA 113.04, QED 0.37
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cnn(C)c1
InChIKey: WXWNPQSQCBBZMR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 392.25, ALogP 3.64, HBA 6, HBD 3, PSA 96.76, QED 0.47
Compound (SMILES): Cc1cncc(Nc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: DRABNASYVLDTFC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 17650 nM (pChEMBL 4.75)
Descriptors: MW 370.46, ALogP 4.59, HBA 3, HBD 3, PSA 69.81, QED 0.46
Compound (SMILES): N#Cc1ccc(-n2nc(CCC(=O)O)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: BMFFSNVDXWHLII-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 386.24, ALogP 4.73, HBA 4, HBD 1, PSA 78.91, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)/C=C/c3cc(C)c(O)c(C)c3)cc2)s1
InChIKey: HXESECVVROEVID-BJMVGYQFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 348.47, ALogP 5.94, HBA 3, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CCCCc1cc(-c2nc3c(Cl)cc(OC)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: AHFCMLVAVNYJQM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 413.93, ALogP 5.21, HBA 6, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): Nc1nc(-c2ccc(OC(F)(F)F)cc2)cn2c1nc1ccccc12
InChIKey: WOASYOAYSBPKFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 130.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 344.3, ALogP 4.03, HBA 5, HBD 1, PSA 65.44, QED 0.6
Compound (SMILES): COc1cccc(C(=O)NCc2ccccc2CN2CCc3cc(OC)c(O)cc3C2)c1
InChIKey: QHGCDJHEAXDUFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.52, ALogP 3.9, HBA 5, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): COCCCOc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
InChIKey: UZMMDWDRHARBKK-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 = 58.15 nM (pChEMBL 7.239999771118164)
Descriptors: MW 377.53, ALogP 3.44, HBA 5, HBD 1, PSA 51.16, QED 0.7
Compound (SMILES): O=C(c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1)N1CCNCC1
InChIKey: HVLWEFRZOIVUMI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.95, ALogP 3.87, HBA 6, HBD 2, PSA 83.04, QED 0.35
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4cccc(O)c4)c3Cl)nsc2c1
InChIKey: OAODPRVHCJIOQB-IBGZPJMESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 143.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 469.95, ALogP 4.6, HBA 7, HBD 5, PSA 114.71, QED 0.26
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc([N+](=O)[O-])c1ccncc12.[Na+]
InChIKey: UJAFFAKPJMFJKF-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 268.23, ALogP 2.99, HBA 4, HBD 1, PSA 93.33, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: FLIFHUOESNOIJZ-QAPCUYQASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 533.54, ALogP 5.02, HBA 6, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): O=C(O)c1ccc2cn[nH]c2c1
InChIKey: DNCVTVVLMRHJCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 > 770000 nM (pChEMBL 3.114000082015991)
Descriptors: MW 162.15, ALogP 1.26, HBA 2, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5ccc(F)cc5)c4)ccnc3c2)cn1
InChIKey: DLIYYGGQNXNZFH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 14.61 nM (pChEMBL 7.829999923706055)
Descriptors: MW 452.54, ALogP 5.6, HBA 6, HBD 1, PSA 58.87, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(O)c2ccc(O)cc2oc1=O
InChIKey: QNVIBTQCZJTMNA-ZDUSSCGKSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 84100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 406.44, ALogP 3.08, HBA 7, HBD 4, PSA 138.1, QED 0.56
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(Oc2ccccc2)c1
InChIKey: AMXAGYVXQINWAH-XKZIYDEJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 = 1178 nM (pChEMBL 5.929999828338623)
Descriptors: MW 386.42, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2c1
InChIKey: LHPGCGRDVFMGGQ-QRUVEDRTSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 484.48, ALogP 1.54, HBA 9, HBD 3, PSA 124.06, QED 0.46
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 cells
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75
Compound (SMILES): Cn1ccc(-c2cc(C(=O)OCC(F)F)ccn2)n1
InChIKey: NLBAREDHSCLFQR-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 267.24, ALogP 1.9, HBA 5, HBD 0, PSA 57.01, QED 0.79
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC(C)(C)CC(C)(C)C)cc1
InChIKey: PFHPOBBAWLVQAT-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 20890 nM (pChEMBL 4.679999828338623)
Descriptors: MW 474.65, ALogP 7.03, HBA 6, HBD 1, PSA 64.59, QED 0.3
Compound (SMILES): CN(CC(=O)N1CCC[C@H]1c1nnn[nH]1)C(=O)CCc1ccccc1
InChIKey: FLWLCTGRSRLSPO-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 342.4, ALogP 0.95, HBA 5, HBD 1, PSA 95.08, QED 0.84
Compound (SMILES): COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@@H]1CCCN(C(=N)N)C1
InChIKey: MRNGXYMKYHNMLV-GOTSBHOMSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.55, ALogP 2.28, HBA 4, HBD 3, PSA 108.51, QED 0.27
Compound (SMILES): O=Cc1cccc(-c2ccc3[nH]cc(C(=O)NCC4CCNCC4)c3c2)c1
InChIKey: YZYNSCYAOZSLNX-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.45, ALogP 3.38, HBA 3, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: MXZJQZZWSAFQQT-NXCANPPYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1963.53
Compound (SMILES): COc1ncc(-c2ccc3nncc(N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccccc1
InChIKey: FXTGCGOFSOGPRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 477.55, ALogP 3.34, HBA 8, HBD 1, PSA 106.54, QED 0.45
Compound (SMILES): CCN(CC)C(=O)CNc1ccc(S(N)(=O)=O)cc1
InChIKey: CEHPUVIITBFJTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 242.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.37, ALogP 0.61, HBA 4, HBD 2, PSA 92.5, QED 0.8
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CCO)cc1)c1ccccc1
InChIKey: ZYDLSTYFDFDODX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.51, ALogP 3.51, HBA 7, HBD 1, PSA 72.94, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccn2c(NC(C)(C)CC(C)(C)C)c(CCc3ccc(OC(C)C)cc3)nc2c1
InChIKey: LDKVPEOVWHHRQR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.7, ALogP 7.81, HBA 6, HBD 1, PSA 64.59, QED 0.25
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@@H](C)Nc3ccc(OCc4ccc(C(F)(F)F)nc4)nn3)cc2)CC1
InChIKey: JRWYPOPSURFOND-QGZVFWFLSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using LPC as substrate incubated for 2 hrs by RapidFire autosampler system
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 500.53, ALogP 4.31, HBA 7, HBD 1, PSA 83.48, QED 0.52
Compound (SMILES): Nc1nc(Cl)c2c(n1)N(Cc1ccc3c(c1)OCO3)C(=O)C2
InChIKey: DWJMDRCODWBGEU-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 318.72, ALogP 1.53, HBA 6, HBD 1, PSA 90.57, QED 0.84
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cn2)nc2c1CSCC2
InChIKey: WJASOLAHUFAAPI-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 440.53, ALogP 5.22, HBA 8, HBD 1, PSA 107.51, QED 0.54
Compound (SMILES): Cc1c(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIKey: GQMUEWFCLRKSRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 373.43, ALogP 2.75, HBA 4, HBD 3, PSA 114.43, QED 0.64
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)c(C)c1
InChIKey: XXNOZMLOEMWAJB-LBAQZLPGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 547.75, ALogP 7.39, HBA 6, HBD 2, PSA 80.32, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: IHSFWCVWODWNKH-BYUHOVPXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 568.69, ALogP 3.55, HBA 7, HBD 4, PSA 136.4, QED 0.18
Compound (SMILES): Cc1ccc(-c2cc3occ(CN4CCC[C@@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: MQEXBLBDOHQHHG-XMMPIXPASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.54, ALogP 5.87, HBA 4, HBD 1, PSA 66.19, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cccc(-c2n[nH]c3ncc(Br)cc23)c1
InChIKey: NDCGKHWIQLOGGZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.12, ALogP 3.3, HBA 4, HBD 1, PSA 84.71, QED 0.58
Compound (SMILES): c1ccc(COc2ccc(N3/C(=N/c4ccccc4)CC3c3ccccc3)cc2)cc1
InChIKey: AGDBXXATLBNCFN-ZQHSETAFSA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.51, ALogP 6.95, HBA 2, HBD 0, PSA 24.83, QED 0.35
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)c(Cl)c2Cl)c1
InChIKey: BWVVXJGGTAVJTR-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 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 331.58, ALogP 4.92, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C1c2ccc(-c3ccncc3)cc2OCCN1Cc1cccc(C(F)(F)F)c1
InChIKey: ROEGBPGDMIUDQS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 398.38, ALogP 4.8, HBA 3, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@@H]3C(=CC[C@H]4[C@H]3CC[C@@H]3[C@@H]4CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)[C@@H]2C1
InChIKey: GSUXOWHGHORHNO-FQBZQVDCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 576.77, ALogP 3.89, HBA 7, HBD 5, PSA 136.68, QED 0.25
Compound (SMILES): COCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: IFGDZDURLXFFFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 425.5, ALogP 1.82, HBA 8, HBD 2, PSA 115.18, QED 0.55
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIKey: DTYKOBZQWNSGSB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 380.29, ALogP 2.76, HBA 7, HBD 1, PSA 107.88, QED 0.54
Compound (SMILES): Cc1ccc(COc2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1
InChIKey: BVCPVTDDYMDJJV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.4, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: QFBCVMYUIKAAOM-ADKRDUOOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein between exogenous [3H]LDL in 95% human serum by liquid scintillation analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 712.57, ALogP 9.57, HBA 5, HBD 1, PSA 88.96, QED 0.19
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2cc(C)c(O)cc2C)cc1
InChIKey: JMFIRFSBSIPPJK-RMKNXTFCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 298.41, ALogP 4.63, HBA 3, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6ncccc6c5=O)cc4)CC3)c2c1
InChIKey: FGYLPIJGSRWQAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 502.62, ALogP 4.88, HBA 6, HBD 1, PSA 80.95, QED 0.32
Compound (SMILES): COc1ccc(CCCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1
InChIKey: WXPMEUHQDXJHAB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.61, ALogP 6.53, HBA 6, HBD 1, PSA 64.59, QED 0.32
Compound (SMILES): Cc1ccccc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: DGCOCLRMEDNBHU-KGLIPLIRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 326.4, ALogP 4.57, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NN)[C@H]1NC(C)=O
InChIKey: XWXSSLIMXVSEKN-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 342.4, ALogP 0.02, HBA 5, HBD 5, PSA 142.78, QED 0.25
Compound (SMILES): Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1F
InChIKey: HUTWUKJEYGWLCK-ICCPGPOKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 414.43, ALogP 3.38, HBA 4, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): Cc1c(Cn2cc(C(=O)N[C@@H]3CCc4c3ncn4C)cn2)ccc(N2CC3CC3C2)c1C#N
InChIKey: RWWJGLSDNLGBOT-WIXQSORDSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-Pro-Phe-AMC as fluorogenic substrate measured every 2 mins for 12 mins by microplate reader analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 441.54, ALogP 2.72, HBA 7, HBD 1, PSA 91.77, QED 0.66
Compound (SMILES): O=C(NC1CCOCC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: MLEMAYBWCXSCBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.96, ALogP 5.53, HBA 6, HBD 2, PSA 68.18, QED 0.4
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(Nc4ccccc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: YCZFQFWVTGHCED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 487.97, ALogP 5.89, HBA 6, HBD 2, PSA 96.87, QED 0.29
Compound (SMILES): CC(C)c1nc2cc(NC(=O)CCn3cnnn3)ccc2n1C
InChIKey: HJXVTHXFJFOVIW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.37, ALogP 1.71, HBA 7, HBD 1, PSA 90.52, QED 0.77
Compound (SMILES): CCCCCc1cc(O)c2cc(Cc3ccncc3)c(=O)oc2c1
InChIKey: HKHLUERDMFLXHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.39, ALogP 4.22, HBA 4, HBD 1, PSA 63.33, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)nc2)c2cc3c(cc2O)OCO3)C1
InChIKey: MWRORLOCPSNPQL-OEPVSBQMSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 490.56, ALogP 4.27, HBA 8, HBD 2, PSA 106.04, QED 0.55
Compound (SMILES): Nc1ncc(-c2cc3ccccc3s2)c(N2CCC3(CCNC3=O)CC2)c1Cl
InChIKey: BUVVQUOSYFAZRC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.95, ALogP 4.31, HBA 5, HBD 2, PSA 71.25, QED 0.66
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(Cc4cccnc4)c(=O)oc3c2)CCCC1
InChIKey: FRPOEPNUGOBAOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.51, ALogP 5.79, HBA 4, HBD 0, PSA 52.33, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)c(F)c2)cc1F
InChIKey: YWNLDWKYAQWZCA-IYBDPMFKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 361.41, ALogP 4.79, HBA 4, HBD 0, PSA 30.82, QED 0.55
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)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIKey: PSNOHNLMFVXQBG-NKXNKCPCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1527.8