lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(/C=N/Nc2ccc(C(F)(F)F)cc2)coc2c1ccc1oc(-c3cccc(F)c3)cc12
InChIKey: OGHBHMLRBZGPMV-PNQUVVCRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.39, ALogP 6.81, HBA 5, HBD 1, PSA 67.74, QED 0.18
Compound (SMILES): Cc1noc2c1-c1cn(C)nc1C(c1ccc(Cl)cc1)=NC2
InChIKey: GNMFQDGFANANLR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 312.76, ALogP 3.39, HBA 5, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): CC(C)CCC(=O)N1CCN2c3ncc(Cl)c(n3)Nc3cc4c(c(c3)OCCOC[C@H]2C1)N(C)C(=O)CC4
InChIKey: GPOLUVUMJCGZBW-HXUWFJFHSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain measured by cell reporter assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 543.07, ALogP 3.65, HBA 8, HBD 1, PSA 100.13, QED 0.63
Compound (SMILES): COc1cc(F)cc2c(N3CCN4c5ccccc5NCC4C3)c(C#N)nnc12
InChIKey: UVWPYYHQKYNKGS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 390.42, ALogP 2.77, HBA 7, HBD 1, PSA 77.31, QED 0.72
Compound (SMILES): Cc1cc(-c2nnco2)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
InChIKey: JRDCEWJVJNXQDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 500.86, ALogP 5.3, HBA 5, HBD 2, PSA 97.12, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)NC5CN6CCC5CC6)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: RYQYIWQEMSPDMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 7963.04 nM (pChEMBL 5.099999904632568)
Descriptors: MW 667.86, ALogP 2.4, HBA 11, HBD 2, PSA 136.13, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3ccc(F)cc3)n2)cc1
InChIKey: UNLBTHHZLFHLAY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 268.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.3, ALogP 2.25, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): Cc1onc(-c2ccccc2)c1/C=C/c1ccc(CNC(=O)C(C)(C)S)cc1
InChIKey: IQEYSQCGFQVIBG-BUHFOSPRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 5.15, HBA 4, HBD 2, PSA 55.13, QED 0.57
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cncc(-c3cc(F)ccc3F)c2)ccn1
InChIKey: ATMYMANOXIJSDR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 396.4, ALogP 4.27, HBA 4, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: IAXCNIQXUZSRMN-XVNBXDOJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 30 mins by spectrophotometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 284.29, ALogP 3.49, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: FFCNMKMMYJYENY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 5.21, HBA 4, HBD 3, PSA 82.28, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(N[C@H](CO)c5ccccc5)c4)cc23)cc1
InChIKey: FADBFXGGKHHVNR-HHHXNRCGSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 518.58, ALogP 5.15, HBA 6, HBD 5, PSA 132.03, QED 0.17
Compound (SMILES): O=c1c(/C=C/c2nc3cc(Cl)ccc3n2-c2ccccc2)coc2ccc(F)cc12
InChIKey: LXYDDJNLJOZZOO-IZZDOVSWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of his-tagged recombinant human PDE10A catalytic domain extracted from Escherichia coli BL21(DE3) using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 416.84, ALogP 6.09, HBA 4, HBD 0, PSA 48.03, QED 0.36
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@@H](C)C2)c1
InChIKey: HVXGLCUTIOCPRK-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 463.53, ALogP 4.96, HBA 5, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): CN1CCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C(C(=O)NCc2ccccc2)C1
InChIKey: QEYPINFPGIXPDO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 532.52, ALogP 3.35, HBA 5, HBD 1, PSA 59.13, QED 0.57
Compound (SMILES): Cn1ccc(NC(=O)Nc2ccc(-c3nc(-c4ccc(CN5CCN(S(C)(=O)=O)CC5)s4)nc(N4CCOCC4)n3)cc2)n1
InChIKey: CFZSBYXRCFGDLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 11.81 nM (pChEMBL 7.929999828338623)
Descriptors: MW 638.78, ALogP 2.56, HBA 12, HBD 2, PSA 150.71, QED 0.29
Compound (SMILES): COc1ccc(-n2cc(NC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)cn2)cc1
InChIKey: IVFGEUFMTRWFBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 529.91, ALogP 6.45, HBA 5, HBD 3, PSA 97.28, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC3CCC3)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: LDZREOHPCZNERK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: ASV & NPG EGFR Exon 20 Insertion Mutations: A compound's ability in selectively inhibiting EGFR exon 20 insertion mutations can be assessed using Ba/F3 cells, a murine pro-B cell line, which have been transduced with EGFR exon 20 insertions. An expression vector, pLVX-IRES puro (Clontech) coding for human EGFR exon 20 insertions NPG (H773_V774insNPG) or ASV (V769_D770insASV), was transfected into HEK293 cells by the Trans-Lentiviral ORF Packaging System (Thermo Scientific), to produce virus encoding EGFR exon 20 insertions. Ba/F3 (DSMZ) cells maintained in RPMI 1640 medium supplemented with 10% fetal bovine serum, 200 μM L-glutamine/200 μg/mL penicillin/200 μg/mL streptomycin (Life Technology) and 10 ng/mL IL-3 (R&D system), were infected by EGFR Exon20 virus and subsequently selected by puromycin (Life Technology) selection and IL-3 depletion. Ba/F3 cells expressing EGFR exon 20 insertions (named Ba/F3-EGFR-Exon20-NPG or Ba/F3-EGFR-Exon20-ASV) can proliferate in the absence of IL-3. The anti-proliferative activity of compounds were determined as follows: BaF3-EGFR-Exon20 cells (NPG or ASV) seeded in 96 well plates (2500 cells/well) were treated with test compound (dissolved in DMSO) at a series of concentrations (4-fold dilution, top concentration: 10,000 nM). The plates were incubated for 72 h in a 37° C. incubator with 5% CO2, and the number of viable cells in each well were measured indirectly by CellTiter 96® Aqueous One Solution Cell Proliferation Assay (Promega) This assay is a colorimetric method for determining the number of viable cells through measurement of their metabolic activity by detection of enzymatic conversion of tetrazolium salts into blue formazan derivatives. Reagent (20 μL) was added into each well, and the plates were returned to the incubator for 2 h. The absorbance in each well was then measured at 490 nm using an Envision plate reader (Perkin Elmer). IC50 values were calculated by determining the concentration of compound required to decrease the MTS signal by 50% comparing to the DMSO control in best-fit curves using Microsoft XLfit software or Accelrys Pipeline Pilot.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 597.72, ALogP 5.22, HBA 10, HBD 2, PSA 113.85, QED 0.17
Compound (SMILES): O=C1CN(Cc2ccc(C(=O)NO)cc2)C(=O)[C@H](Cc2ccccc2)N1
InChIKey: YLHXBAYJVIMROT-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 353.38, ALogP 0.88, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): Clc1ccccc1-c1csc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)n1
InChIKey: GUGCCAUPCRJXRT-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 46.56 nM (pChEMBL 7.329999923706055)
Descriptors: MW 455.01, ALogP 6.17, HBA 7, HBD 1, PSA 50.28, QED 0.39
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4ccc(F)cc4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: ZVMFSLYNHFUOKD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 438.51, ALogP 5.21, HBA 5, HBD 2, PSA 86.17, QED 0.46
Compound (SMILES): O=C(Nc1cnccc1OCCO)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NOZZORCJVZKEHP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 342.36, ALogP 1.45, HBA 6, HBD 3, PSA 113.44, QED 0.7
Compound (SMILES): Cc1ncnn1CC(=O)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1C
InChIKey: MAVYUWKKUQUUJD-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.46, ALogP 3.27, HBA 9, HBD 0, PSA 92.93, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIKey: LANDRQOXIPAOFZ-SWQDORGXSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Displacement of FTAD from full-length human DNMT2 expressed in bacteria incubated for 10 mins by MST assay
Measurement: Kd = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 559.93, ALogP 1, HBA 11, HBD 5, PSA 185.87, QED 0.25
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@H](CCCCN)NC(C)=O
InChIKey: VQPPYGLVVXVNPW-IBGZPJMESA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 deacetylation (unknown origin)
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 355.57, ALogP 3.66, HBA 3, HBD 3, PSA 84.22, QED 0.35
Compound (SMILES): COc1ccc(C#Cc2cccc3cc(C(C)Nc4ncnc5[nH]cnc45)n(-c4ccccc4)c(=O)c23)cc1
InChIKey: GKTONYLGKRMRDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Antagonist activity at PI3Kgamma (unknown origin) using PIP2 as substrate in presence of ATP incubated for 30 to 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 207.51 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.57, ALogP 5.24, HBA 7, HBD 2, PSA 97.72, QED 0.31
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc(N)c(C(C)(C)C)c3)c2C)c1
InChIKey: YTYIWKKYCBZPPC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.49, ALogP 3.72, HBA 7, HBD 2, PSA 104.29, QED 0.62
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5ccsc5c4)nn32)CC1
InChIKey: GOLVRUHMODBSGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.58, ALogP 3.65, HBA 7, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): CCNc1cc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIKey: FKRHOHUJMCOWDZ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 7995 nM (pChEMBL 5.099999904632568)
Descriptors: MW 546.59, ALogP 4.7, HBA 7, HBD 3, PSA 94.75, QED 0.4
Compound (SMILES): O=C(Nc1cncc(C2CCC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: RQZPNTQBUCGKFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 336.4, ALogP 3.34, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]cc(C#N)c3c21
InChIKey: PFZVRMSUBHGEID-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 346.39, ALogP 2.71, HBA 5, HBD 1, PSA 101.5, QED 0.77
Compound (SMILES): COCCCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: IQPUUWJALWMQMJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.43, ALogP 3.18, HBA 4, HBD 2, PSA 70, QED 0.78
Compound (SMILES): Cc1c([C@@H]2C[C@@H]3C[C@H]2CN3CCS(C)(=O)=O)sc2[nH]c(-c3cn4ncnc4c4c3CCC4)c(C(C)C)c12
InChIKey: GMLPAPHMKHZBJP-BBTUJRGHSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in human PBMC cells preincubated for 1 hr followed by GS-986 stimulation measured after 6 hrs by electrochemiluminescence immunoassay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 537.76, ALogP 5.08, HBA 7, HBD 1, PSA 83.36, QED 0.37
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: ONDHMIHMLOLKDQ-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.83, ALogP 2.72, HBA 4, HBD 1, PSA 56.67, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ccc(C(=O)c4ncc[nH]4)cc3)cc2)cc1
InChIKey: IDSBKSNJFXEPRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length human BRAF V600E mutant using His-tagged full length human MEK1 (K97R) as substrate incubated for 20 mins by [gamma-33P]ATP based filter-binding method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.45, ALogP 5.09, HBA 5, HBD 3, PSA 105.34, QED 0.36
Compound (SMILES): O=C1C(Nc2cccc(OC(F)F)c2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: JAGCQTZNUQROMH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 462.46, ALogP 4.41, HBA 5, HBD 2, PSA 87.32, QED 0.44
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(CCc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: IKDKTOHLOYUENF-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR del19/T790M using biotinEEPLYWSFPAKKK-NH2 as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.49, ALogP 2.17, HBA 8, HBD 1, PSA 108.39, QED 0.58
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccc(C(F)(F)F)cc3)cn21
InChIKey: LZSIPXVQPVTVNE-RFQIPJPRSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 9.75 nM (pChEMBL 8.010000228881836)
Descriptors: MW 386.33, ALogP 1.08, HBA 6, HBD 4, PSA 115.81, QED 0.63
Compound (SMILES): CNc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
InChIKey: CEJCUDWNNDQGSJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.52, ALogP 4.18, HBA 7, HBD 2, PSA 90.3, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc([N+](=O)[O-])cc4)n3)cc2C(F)(F)F)CC1
InChIKey: PCZLHHXHFHLORK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): CO[C@H]1O[C@H](Cn2c(=O)c3c(ncn3C)n(C)c2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: FNOQZZDUKXNYMN-YLUTUWDDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 482.45, ALogP -1.4, HBA 14, HBD 0, PSA 159.18, QED 0.35
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2F)cn1
InChIKey: BQMSNFVGBGXSDZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 314.28, ALogP 2.67, HBA 7, HBD 1, PSA 98.77, QED 0.59
Compound (SMILES): COc1ccc2c(c1)N=CN(C(=O)N[C@H]1CC[C@H](C(C)(C)O)CC1)C2
InChIKey: MSTTTXDSDVEDKM-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 345.44, ALogP 3.21, HBA 4, HBD 2, PSA 74.16, QED 0.88
Compound (SMILES): CC(C)Cc1nc2c(N)nc3ccccc3c2s1
InChIKey: XQLMDBAFMZFEDT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 257.36, ALogP 3.63, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): CCCCCCCCCCNC(=O)OC[C@H](CSC[C@@H](NC(=O)CCCCC)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCCCC
InChIKey: QQJSIOROXUPQLU-XPSQVAKYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 899.18, ALogP 7.23, HBA 11, HBD 6, PSA 220.08, QED 0.03
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/C=C/c3ccccc3)S2)s1
InChIKey: QXOFUBBGDWTZJX-VQDMZCOGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 328.42, ALogP 3.29, HBA 6, HBD 1, PSA 67.24, QED 0.88
Compound (SMILES): COc1ccc2c(c1)CCN(C)C21CCN(CCc2ccccc2)CC1
InChIKey: NMILMKVCCKUOKN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 350.51, ALogP 3.72, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)C1CCc2ccccc21
InChIKey: AIZQSTZVLBDALQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to CypB (unknown origin)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 412.41, ALogP 6.17, HBA 3, HBD 0, PSA 35.53, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: KQHFLVUZTSDWHK-KFAHYOAQSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Displacement of FTAD from full-length human DNMT2 expressed in bacteria incubated for 10 mins by MST assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 631.42, ALogP -0.81, HBA 14, HBD 5, PSA 263.15, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nc(=O)[nH]o3)cc3c2OCCCC3c2ccccc2)cc1
InChIKey: SQJLSONUOZSTDQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 532.6, ALogP 6.95, HBA 5, HBD 3, PSA 109.25, QED 0.23
Compound (SMILES): CS(=O)(=O)NCC1(c2ccc(N3C[C@@H](O)C[C@@H](NC(=O)Nc4ncc(Cl)cc4F)C3=O)cc2)CC1
InChIKey: UNVLEWVBOHNNNK-FUHWJXTLSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 525.99, ALogP 1.74, HBA 6, HBD 4, PSA 140.73, QED 0.43
Compound (SMILES): CCCOc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIKey: XCYWVZRLAGYWAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 475.52, ALogP 3.04, HBA 8, HBD 1, PSA 142.07, QED 0.5
Compound (SMILES): CCOC(=O)c1cnn2c(-c3ccc(Cl)cc3)nc(NCc3ccccc3)nc12
InChIKey: DWJBOQXBZKRPLV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 at 10 uM
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 407.86, ALogP 4.23, HBA 7, HBD 1, PSA 81.41, QED 0.48
Compound (SMILES): CCOCCN1CCCCC(CC)(c2cccc(O)c2)C1
InChIKey: HVJIBERZCXXHOY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 291.44, ALogP 3.56, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): C=CC(=O)N1CCC(C(=O)NCC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1
InChIKey: YAPSKJOBRAWBJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) in human SK-OV-3 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 615.65, ALogP -0.13, HBA 12, HBD 2, PSA 175.9, QED 0.38
Compound (SMILES): Nc1cc(F)cc(-c2ccc(O)c(C(=O)C3CCc4ccccc43)c2)c1O
InChIKey: VSEVSZZZZPLJHX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.39, ALogP 4.4, HBA 4, HBD 3, PSA 83.55, QED 0.37
Compound (SMILES): C[C@]1(O)C[C@H](NC(=O)c2cnc3nc(C4CC4)c(Cl)cc3c2)C1
InChIKey: JNZVLOBJGQIONX-QASKLWRZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 331.8, ALogP 2.8, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): O=C1CN(Cc2ccc(C(=O)NO)cc2)C(=O)[C@@H](Cc2ccccc2)N1
InChIKey: YLHXBAYJVIMROT-MRXNPFEDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 8.62 nM (pChEMBL 8.0600004196167)
Descriptors: MW 353.38, ALogP 0.88, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cn3ccc4ccccc43)CC2CN(C)C)c1
InChIKey: PESYYVDGTBMCFO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 421.54, ALogP 2.95, HBA 5, HBD 1, PSA 57.94, QED 0.66
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ncncc12
InChIKey: ULYNWOFGCTVEMP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 316.32, ALogP 3.62, HBA 5, HBD 2, PSA 88, QED 0.56
Compound (SMILES): O=C(NNCCCC1CCCC1)c1ccc(Br)cc1
InChIKey: SYMKTBFFFIYEDY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.25, ALogP 3.65, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YQZCVINPOZDEDZ-YXDRAXQRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 by ELISA assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1511.61
Compound (SMILES): CC(=O)Nc1nc(Cl)c2c(ncn2C2O[C@H](C(=O)NCc3ccccc3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1
InChIKey: HANCFCAXNVIAQF-PJUURBACSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 602.99, ALogP 1.45, HBA 13, HBD 2, PSA 189.93, QED 0.21
Compound (SMILES): Cn1cc(C(=O)N2CCN(Cc3ccc(C(=O)NO)cc3)CC2)c2ccccc21
InChIKey: YVNLCCNCSKBEJS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic peptide RHKKAc-AMC as substrate by fluorescence-based assay
Measurement: IC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 392.46, ALogP 2.26, HBA 5, HBD 2, PSA 77.81, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccccc3)CC2c2ccccc2O)cc1
InChIKey: YDXUBTGWLLDWPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 421.48, ALogP 3.03, HBA 5, HBD 2, PSA 113.06, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCN4CCN(CCO)CC4)cc3o2)cc1
InChIKey: GBQCLUQNACGFMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 21.56 nM (pChEMBL 7.670000076293945)
Descriptors: MW 424.5, ALogP 2.46, HBA 7, HBD 1, PSA 75.38, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(NC(=O)[C@@H](NC(=O)c2cccc(Br)c2)c2ccccc2)cc1
InChIKey: GKDSLRGHAAFGPK-IBGZPJMESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using fluorogenic as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 468.31, ALogP 3.68, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: RRTIZVARKWEIQN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 400.81, ALogP 4.8, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2cc(NC)ncn2)c1
InChIKey: NNOUQMVQDFTSAR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full-length MEK4 using p38-alpha as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 270.29, ALogP 2.44, HBA 5, HBD 2, PSA 76.14, QED 0.82
Compound (SMILES): O=C(O)c1c(COCc2ccccc2)n(-c2ccc(S(=O)(=O)Cl)cc2)c2ccccc12
InChIKey: JKTDHXQZJKVOCT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) assessed as inhibition constant by competition radioligand binding assay
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.92, ALogP 4.97, HBA 5, HBD 1, PSA 85.6, QED 0.4
Compound (SMILES): CC(C)c1c(Oc2ccc(CN)cc2Cl)ccc2c1B(O)OC2
InChIKey: ZIIWGJMMDJWIKB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 1 hr by KTNOMEscan kinase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 331.61
Compound (SMILES): CN(CC[C@@H]1CC[C@@H](CNC(=O)c2cc3ccccc3[nH]2)C1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: UWXLBLFCZDJRKI-NNMXDRDESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 471.61, ALogP 3.9, HBA 4, HBD 3, PSA 85.92, QED 0.38
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(N)=O)c2C#N)cc1
InChIKey: OZMTYRUNCOMFJT-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 451.53, ALogP 4.91, HBA 6, HBD 2, PSA 113.92, QED 0.39
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3ccc(F)cn3)C2)c1
InChIKey: DNLONETYZDCELL-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 395.44, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.66
Compound (SMILES): CC(C)n1nc(N2CCOCC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: XXHWNVXLWADDQU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del (746 to 750) mutant autophosphorylation in human PC-9 cells harboring harboring EGFR del (746 to 750) mutant preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 509.6, ALogP 2.59, HBA 12, HBD 1, PSA 132.95, QED 0.4
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Oc4ccc(C(F)(F)F)nc4)cc3)o2)c(F)c1
InChIKey: QFUCDGWBZZLKIU-KKSFZXQISA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 547.44, ALogP 4.92, HBA 8, HBD 2, PSA 111.4, QED 0.31
Compound (SMILES): COCCOc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIKey: AKUMOHXAIHNVPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 491.52, ALogP 2.27, HBA 9, HBD 1, PSA 151.3, QED 0.35
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CNCCC(N)=O)cc1OC
InChIKey: XEOGEOUVZCHPJR-SFHVURJKSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 1.89, HBA 8, HBD 5, PSA 148.41, QED 0.28
Compound (SMILES): COc1ncc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cnc2n1
InChIKey: HEWVQMIXEMUPRL-HDJSIYSDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.42, ALogP 2.09, HBA 6, HBD 2, PSA 97.23, QED 0.88
Compound (SMILES): N#CC1(F)CN(Cc2ccc(CNC(=O)c3cnnc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cc2)C1
InChIKey: KPWLERWAIQWKRN-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human factor 11a using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 580, ALogP 3.91, HBA 8, HBD 2, PSA 123.48, QED 0.45
Compound (SMILES): Cc1cc2c(nc(O[C@@H](C)[C@@H]3CCCN3C)c3nnn([C@H]4CCN(C(=O)/C=C/CF)[C@H](CC#N)C4)c32)c(F)c1-c1ccc2cnn(C)c2c1
InChIKey: UQWDQBZPKOQVRO-WXBOBLNNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in pERK level incubated for 4 hrs by HTRF assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 667.76, ALogP 5.81, HBA 10, HBD 0, PSA 117.99, QED 0.19
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CCCN(c2ccc(N3CC4(COC4)C3)cc2)C1=O
InChIKey: NJWSIQJYGLUKAM-FQEVSTJZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 1.7 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 474.48, ALogP 3.86, HBA 4, HBD 2, PSA 73.91, QED 0.71
Compound (SMILES): C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(O)c(C(c2cc(Cl)cc(Cl)c2)N2CCOCC2)c1
InChIKey: YLLNZBVRPHTNGK-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Non-competitive inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured for 15 mins by Dixon plot analysis
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 510.46, ALogP 6.95, HBA 4, HBD 2, PSA 52.93, QED 0.32
Compound (SMILES): Cc1ncncc1-c1nc2c(OC3(C)CC3)nc(Nc3cnn(C4CCN(C)CC4)c3)nc2cc1F
InChIKey: UOOIEKLLUUCWFU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 489.56, ALogP 4.07, HBA 10, HBD 1, PSA 106.77, QED 0.43
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Cl)c(Cl)c2)n1
InChIKey: QZEYGPXLALEWAY-XHDPSFHLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escherichia coli Rosetta2 (DE3) assessed as effect on intracellular 2-HG level incubated for 60 mins in presence of alpha-ketoglutarate and NADPH by LC/MS/MS analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 395.29, ALogP 4.94, HBA 5, HBD 1, PSA 67.35, QED 0.78
Compound (SMILES): COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(F)cc3)C2)cc1
InChIKey: OIKDKWGOBJKOIY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.5, ALogP 5.38, HBA 3, HBD 1, PSA 36.86, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc(F)cc2)cc1
InChIKey: NRUWIFGSWLNHJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 441.46, ALogP 3.6, HBA 4, HBD 1, PSA 92.83, QED 0.67
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)CCCN3C(=O)c2ccco2)S(=O)(=O)c2ccc(C#N)cc2)cc1
InChIKey: BRQAUVNHEXRFHO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.62, ALogP 4.2, HBA 8, HBD 0, PSA 152.55, QED 0.33
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCC(O)CC1
InChIKey: WYEAPLZEOARDSG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 443.51, ALogP 2.77, HBA 9, HBD 3, PSA 122.19, QED 0.41
Compound (SMILES): Cc1cn(-c2ccccc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: FIXIITTZIGLTCR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 328.39, ALogP 2.63, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CC(O)(CCCc1ccccc1)c1cc(C(=O)N2Cc3ccc(F)cc3C2)ccc1O
InChIKey: CRJBRLBNXARYEQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 419.5, ALogP 4.92, HBA 3, HBD 2, PSA 60.77, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H](Cc2c[nH]c3ccccc23)NC12C(=O)Nc1ccccc12
InChIKey: RNECQBIPECTYJA-ZKYHXBHASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 28450 nM (pChEMBL 4.550000190734863)
Descriptors: MW 614.66, ALogP 5.66, HBA 7, HBD 3, PSA 135.59, QED 0.17
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@@H]2C[C@H]3CN(C(=O)c3ccc4ccccc4c3)C2)c1
InChIKey: GHTLFIBIXBWORE-YKSBVNFPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of human 20S constitutive proteosome beta5c subunit using Suc-LLVY-AMC as substrate measured after 10 mins by fluorescence based analysis
Measurement: Ki = 3424 nM (pChEMBL 5.460000038146973)
Descriptors: MW 503.56, ALogP 4.78, HBA 5, HBD 2, PSA 107.23, QED 0.42
Compound (SMILES): Cc1noc2c1-c1ccc(=O)n(C)c1C(c1ccc(Cl)cc1)=NC2
InChIKey: LBZZXONGPUXRAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 339.78, ALogP 3.35, HBA 5, HBD 0, PSA 60.39, QED 0.68
Compound (SMILES): COC1O[C@H](Cn2ccc(=O)n(C[C@H]3O[C@H](OC)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c2=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: PNKGNAZAHIKQSR-HEQCZZEQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1005.17
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: XZCZVUKTNGBHOF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 394.38, ALogP 4.02, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3OC)cc2)nc2cnccc12)C(N)=O
InChIKey: BKGMBRCBFNCTSH-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 437.5, ALogP 4.52, HBA 6, HBD 2, PSA 113.92, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2ccccc21
InChIKey: WUSXPLYESFHLLY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 502.49, ALogP 5.01, HBA 5, HBD 1, PSA 53.4, QED 0.49