lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1CCN(C(=O)C2CC2)CC1)Nc1ccc(OC(F)(F)F)c(F)c1
InChIKey: QYIMJHVKOIOUBM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 388.36, ALogP 3.7, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CCC(=O)N(CCc1ccccc1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: NKRJQZFDJWXCRC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 378.56, ALogP 4.42, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)cc1
InChIKey: ZNOUSIMRSVOAFX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 406.46, ALogP 4.08, HBA 6, HBD 1, PSA 77.52, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2nc(-c3ccc([C@H]4CC[C@H](NC(=O)c5cnccn5)CC4)cc3)c[nH]2)c2ccccc2)C1)OCC1CCCCC1
InChIKey: SEGYPUBTRHEIGS-NHWJCDGXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1a NS5A
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 801.99, ALogP 6.82, HBA 8, HBD 4, PSA 174.54, QED 0.13
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3ccc(C)cc3c2=O)cc1
InChIKey: OOURTFAADXDITC-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 352.39, ALogP 1.99, HBA 6, HBD 1, PSA 86.11, QED 0.76
Compound (SMILES): CC(C(=O)O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)nc1
InChIKey: BDJXHHMHODULKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 1783 nM (pChEMBL 5.75)
Descriptors: MW 528.31, ALogP 6.46, HBA 4, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(C(N)=O)c(NC(=O)C(C)(C)O)s2)cc1
InChIKey: DNKIVLHKDMKSIA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing YFP incubated for 10 mins by halide potentiator assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.46, ALogP 1.4, HBA 7, HBD 3, PSA 135.79, QED 0.67
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C)CC2)c2ccccc12
InChIKey: JLKZMKUYTALXRB-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 450.58, ALogP 3.79, HBA 5, HBD 2, PSA 79.36, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1cccc(-c2ccccc2)c1
InChIKey: XJBBZNUNZRBXFZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.49, ALogP 5.34, HBA 6, HBD 4, PSA 100.2, QED 0.34
Compound (SMILES): CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H]2CC1
InChIKey: YPXDXMIOEOUODQ-LEUUJVKFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as reduction in LPS-induced IL-1beta release
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 547.63, ALogP 1.88, HBA 10, HBD 1, PSA 146.11, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)OCCOCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GZRRTSBHFRYQDA-BIAISYAISA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of human alpha-2,6-ST6GAL1 assessed as reduction in sialylated-product formation using Gal-beta1-4GlcNac and CMP-NeuSAc incubated for 15 mins by reverse-phase HPLC analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 753.89, ALogP 7.03, HBA 10, HBD 2, PSA 220.13, QED 0.03
Compound (SMILES): C=CC(=O)N1CCN(c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: CWBMWTYSPAYUDZ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Biochemical Assay for CDK12 (Kd Determination): Kinase-tagged T7 phage strains were grown in parallel in 24-well blocks in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage from a frozen stock (multiplicity of infection=0.4) and incubated with shaking at 32° C. until lysis (90-150 minutes). The lysates were centrifuged (6,000×g) and filtered (0.2 μm) to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific phage binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 40× stocks in 100% DMSO and directly diluted into the assay. All reactions were performed in polypropylene 384-well plates in a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 393.49, ALogP 2.86, HBA 4, HBD 2, PSA 81.33, QED 0.74
Compound (SMILES): Cc1c(O)c(=O)ccn1CC(=O)NCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: RBSQHZDKVLYZOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 440.93, ALogP 3.17, HBA 6, HBD 3, PSA 96.25, QED 0.51
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccccc4C)cc23)c1F
InChIKey: DOPVMALEEQHEHP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.5, ALogP 4.59, HBA 5, HBD 2, PSA 104.81, QED 0.38
Compound (SMILES): CC(C)[C@@H]1N(S(=O)(=O)C(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc(C(=O)N(C)C)c(Cl)c3)c1)c1ccccc12
InChIKey: JSOVILRYKGQEGO-NYDCQLBNSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inverse agonist activity at human LXRalpha transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 594.18, ALogP 6.09, HBA 4, HBD 0, PSA 78, QED 0.35
Compound (SMILES): COC(=O)c1cccc2c1NC1(C[C@H]3O[C@]1(C)n1c4ccccc4c4c5c(c6c7ccccc7n3c6c41)C(=O)NC5)C(=O)O2
InChIKey: AIEABDRHBPJIOS-LZZYYUTMSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 584.59, ALogP 5.31, HBA 9, HBD 2, PSA 112.82, QED 0.2
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(C#N)c2)CC1
InChIKey: UPLIKEOLZDGENI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 388.48, ALogP 2.87, HBA 5, HBD 3, PSA 96.84, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2ccc(CO)cc2)c1
InChIKey: FURDMJUQRNNUHH-VAVYLYDRSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1.954 nM (pChEMBL 8.710000038146973)
Descriptors: MW 470.57, ALogP 5.42, HBA 4, HBD 2, PSA 78.87, QED 0.54
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3[nH]c(=O)ccc23)CC1
InChIKey: DPMRJPMKHJGTMZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of 30 nM capsaicin-induced calcium uptake
Measurement: Ki = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.47, ALogP 4.5, HBA 4, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): C#CCNC(=O)/C=C/c1c[nH]c2ccc(OC)cc12
InChIKey: XQWAYIDPXUATOJ-QPJJXVBHSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 254.29, ALogP 1.94, HBA 2, HBD 2, PSA 54.12, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(N/N=C/c4ccc([N+](=O)[O-])cc4)ncnc32)cc1
InChIKey: VFEVVTZADBQJIT-VVEOGCPPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2827.5 nM (pChEMBL 5.550000190734863)
Descriptors: MW 547.98, ALogP 4.74, HBA 9, HBD 2, PSA 158.4, QED 0.17
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: WCPQGPDJSVLANY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 935.52, ALogP 8.89, HBA 10, HBD 3, PSA 170.17, QED 0.05
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)O)cc(N2CCOCC2)n1
InChIKey: UIUSCMPZBHURKS-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.4, ALogP 1.69, HBA 6, HBD 1, PSA 78.79, QED 0.86
Compound (SMILES): COc1ncc(-c2cc3c(N4CCOC[C@@H]4C)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: NHXSXYJRGCSCSS-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 533.58, ALogP 4.07, HBA 9, HBD 1, PSA 106.54, QED 0.4
Compound (SMILES): COc1ccccc1CC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: WWLSVTKNNQDUMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 441.49, ALogP 2.6, HBA 7, HBD 2, PSA 93.42, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: QGTKIIILYWEZDX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells by Gal4 reporter assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 560.53, ALogP 7.61, HBA 3, HBD 0, PSA 43.37, QED 0.22
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
InChIKey: KJOGTHYNDRIEQN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using methylcoumarin-labeled peptide as substrate in presence of ATP by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.49, ALogP 4.32, HBA 5, HBD 4, PSA 128.87, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)COc1cc(C(F)F)ccc12
InChIKey: GIBXJIHWLGMCBW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.84, ALogP 4.17, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): COc1cc(NS(=O)(=O)C(C)C)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: AGBKRFXLWIHJQH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.62, ALogP 3.57, HBA 7, HBD 3, PSA 109.58, QED 0.47
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2ccc(Cl)cc2)CC1
InChIKey: SJUDJCZXJXPNPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(CN4CCC(O)CC4)c3)ccc2cn1)c1ccc(F)cc1
InChIKey: CRJGWDLFMOEVLK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.52, ALogP 4.64, HBA 5, HBD 2, PSA 78.35, QED 0.46
Compound (SMILES): CC1(C)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIKey: SOXPYSRBYPLMQF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 272.23, ALogP 2.54, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2ccc3c(N4CCNCC4)cc(=O)oc3c2)n1
InChIKey: WTYJTOIPHWBWPT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.48, ALogP 3.41, HBA 8, HBD 2, PSA 92.52, QED 0.47
Compound (SMILES): O=C(NCCN1CCCC1)c1cc(NCCCCN2CCOCC2)nc2ccc(Cl)cc12
InChIKey: QQUMHSGJRQXGAU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks patch-clamp electrophysiology method
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 460.02, ALogP 3.24, HBA 6, HBD 2, PSA 69.73, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)C(C)c2ccc(CC(C)C)cc2)cc1
InChIKey: GGHIGGZFXRRWOW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 325.45, ALogP 4.31, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): C[C@@H]1CN(c2cc(-n3ncc4ccc(-c5cnn6c5OCCC6)cc43)ccn2)C[C@H](C)N1C
InChIKey: LKYYAHORWPSARA-HDICACEKSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.56, ALogP 3.6, HBA 8, HBD 0, PSA 64.24, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCC3=O)n2nc(C3CC3)nc12
InChIKey: BBWOFZWEQZLMPY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 319.36, ALogP 3.41, HBA 5, HBD 0, PSA 56.49, QED 0.74
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(F)cc4n3)C2)cc1
InChIKey: DKIOTQWXLYOBOF-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.45, ALogP 3.44, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1ccc(C#N)cc1
InChIKey: CFVNEAXFEGZPHX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 in HEK-Blue hNOD1 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with lauroyl-gamma-D-Glu-mDAP for 20 hrs by spectrophotometer method
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 426.49, ALogP 3.49, HBA 6, HBD 0, PSA 104.54, QED 0.52
Compound (SMILES): N#Cc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4cc(C(F)(F)F)ccc4[nH]3)C2)cc1
InChIKey: XNLBGWAPSBXQAA-APWZRJJASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.39, ALogP 4.19, HBA 4, HBD 1, PSA 64.94, QED 0.63
Compound (SMILES): CCCCCc1c(C(=O)NCCc2ccc(C(=O)c3ccccc3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: DHOSAXJJTLUSIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulator activity at CB1 receptor (unknown origin) expressed in HEK293 cell membrane assessed as reduction in CP55,940-induced [35S]GTPgammaS binding by measuring EC50 of CP55,940 at 3.2 uM incubated for 60 mins by liquid scintillation counting analysis (Rvb = 4.7 nM)
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.02, ALogP 6.76, HBA 2, HBD 2, PSA 61.96, QED 0.2
Compound (SMILES): Cc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: HRIZHYKGLQFGRL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 327.38, ALogP 2.52, HBA 5, HBD 2, PSA 86.55, QED 0.88
Compound (SMILES): N#Cc1ccc(N2C(=O)C3CCc4ccccc4N3C2=S)cc1C(F)(F)F
InChIKey: BPRBVWMQVAPJFS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 2837 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.39, ALogP 4.03, HBA 3, HBD 0, PSA 47.34, QED 0.69
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)(C)C
InChIKey: IQESHDDABZENFS-WOGFRFDGSA-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 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1176.43
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3ccccc3c2=O)c(C)c1
InChIKey: LXZGSJQRZHHQBT-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.4, ALogP 2.29, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): CN(C)CCNC(=O)c1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: MAIUJHAMFJOCMD-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.4, ALogP 1.56, HBA 6, HBD 2, PSA 91.21, QED 0.57
Compound (SMILES): C=CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C
InChIKey: NKNVDNYKAWGIGX-JVDNRXPZSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.56, ALogP 4.53, HBA 3, HBD 4, PSA 103.09, QED 0.3
Compound (SMILES): Cc1cccc(/C(=N/O)Nc2ccc([N+](=O)[O-])c3nonc23)c1
InChIKey: PEPVZWYQNJFQRB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 313.27, ALogP 2.69, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(=O)[nH]cnc3cc2NC(=O)COCc2ccc(C(F)(F)F)cc2)c1
InChIKey: BCPNALSDHWZRMB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as inhibition of MDP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by MDP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.49, ALogP 4.96, HBA 6, HBD 2, PSA 96.55, QED 0.35
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCOCC2)cc1)c1ccccc1
InChIKey: RLTOTEOECPNTOL-JGUILPGDSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.53, ALogP 4.96, HBA 4, HBD 2, PSA 52.93, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCOCCOCCOCCN1C(=O)N(C)c3ccc(-c4c(C)noc4C)cc3C1c1ccccc1)C(=O)N2C
InChIKey: HRVGHTZHZKNZGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGACKGGACKGLGAC-KGGAACKRHGSGSK-biotin) as substrate incubated for 15 mins followed by substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 824.98, ALogP 8.9, HBA 9, HBD 0, PSA 126.85, QED 0.09
Compound (SMILES): Cc1ccoc1C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: BZYMQILIDMJGDS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system assessed as reduction in ACPU binding incubated for 1 hr by FRET displacement assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 395.38, ALogP 4.03, HBA 3, HBD 2, PSA 74.58, QED 0.82
Compound (SMILES): Cl.O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: HZIUBNNWTVBYFM-UFJWZKLXSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 389.46, ALogP 2.1, HBA 6, HBD 3, PSA 77.99, QED 0.42
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: VPRAKMULSYETKD-SVBPBHIXSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 540.67, ALogP 3.18, HBA 5, HBD 4, PSA 133.21, QED 0.22
Compound (SMILES): C=CC(=O)N1CCOC(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: JWFHLKYEXFYAEN-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 445.48, ALogP 1.34, HBA 7, HBD 2, PSA 117.51, QED 0.43
Compound (SMILES): COc1cc(C2=NOC3(Cc4ccccc4C3=O)C2c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIKey: HUQAZAVIOXCLDE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 by chemiluminescent enzyme method
Measurement: IC50 = 12760 nM (pChEMBL 4.889999866485596)
Descriptors: MW 507.56, ALogP 3.81, HBA 8, HBD 0, PSA 100.49, QED 0.5
Compound (SMILES): CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: IXZCMRONQCIGHM-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 390.37, ALogP 3.08, HBA 5, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OC(C)c1ccccc1
InChIKey: XJSAETZQYBFQPL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.44, ALogP 2.86, HBA 4, HBD 3, PSA 93.45, QED 0.63
Compound (SMILES): COc1cccc(Oc2nc(NC(=O)C(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)c1
InChIKey: GUTUPKQVDHALGD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 463.47, ALogP 4.37, HBA 7, HBD 3, PSA 126.85, QED 0.36
Compound (SMILES): Cn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2cccc(S(C)(=O)=O)c21
InChIKey: ITYACPQAKMYNCX-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.49, ALogP 3.22, HBA 7, HBD 2, PSA 88.91, QED 0.63
Compound (SMILES): COc1ccc(C(/C=C/c2ccccc2)=N/NC(=O)Cn2c(=O)oc3ccc(C)cc32)cc1
InChIKey: ZQOUOWORCOQRLC-KNUXPBIZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.49, ALogP 4.15, HBA 6, HBD 1, PSA 85.83, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc3[nH]nc(C(=O)c4c(F)ccc(NS(=O)(=O)Nc5ccccc5)c4F)c3c2)cc1
InChIKey: KSKZNZFLMZNVOK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 584.59, ALogP 3.55, HBA 7, HBD 4, PSA 177, QED 0.2
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1
InChIKey: NYTOXBARTRHDCO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 6492 nM (pChEMBL 5.190000057220459)
Descriptors: MW 440.28
Compound (SMILES): C[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1cc2[nH]ncc2cc1-n1cccn1
InChIKey: AFNLQGLNMCZATE-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 413.44, ALogP 3.12, HBA 7, HBD 3, PSA 137.73, QED 0.4
Compound (SMILES): Fc1ccc(C(SCCNC2CCN(CC3CC3)CC2)c2ccc(F)cc2)cc1
InChIKey: KKTKDZDDFZSWTB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.58, ALogP 5.25, HBA 3, HBD 1, PSA 15.27, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IWPGMZNQGQRLPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 606.47, ALogP 3.68, HBA 7, HBD 2, PSA 124.15, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3-n3ccc(C(N)=O)c3)cc2)cn1
InChIKey: DYWQSRXFOIYJFQ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.84, ALogP 3.69, HBA 5, HBD 1, PSA 78.73, QED 0.59
Compound (SMILES): CN(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCNCCc1ccc(Cl)c(Cl)c1
InChIKey: IIBYSWUVRGIPEC-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 509.43, ALogP 2.84, HBA 6, HBD 4, PSA 102.93, QED 0.26
Compound (SMILES): Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIKey: AVBFNSZQGFIAMU-WEVVVXLNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX expressed in HEK293 cells assessed as inhibition of choline release using LPC (18:1) as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured every 2 mins for 40 mins by resurofin-based fluorescence analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.92, ALogP 2.82, HBA 6, HBD 0, PSA 84.22, QED 0.54
Compound (SMILES): O/N=C(/CC1CCCCC1)Nc1ccc(F)c(Br)c1
InChIKey: YOOSJHOQIJFCTF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 329.21, ALogP 4.76, HBA 2, HBD 2, PSA 44.62, QED 0.36
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(S(C)(=O)=O)Cc3cc(Cl)ccc32)CC1
InChIKey: FQXCQBASDSCXSX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 448.98, ALogP 3.13, HBA 4, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1OC
InChIKey: YQKZZMRZIVDLDV-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 3.09, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccccc1-n1cc(COc2ccc3ncnc(NCc4ccccc4)c3c2)nn1
InChIKey: JMUZKRGELLUSRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain using acetylthiocholine iodide as substrate by Ellman's UV-vis spectrophotometric method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 453.46, ALogP 4.31, HBA 9, HBD 1, PSA 120.89, QED 0.27
Compound (SMILES): O=C(COc1ccc(C(=O)c2cc(Cl)ccc2Br)cc1)Nc1ccnc(C(=O)NCC2CC2)c1
InChIKey: SIYVTZWDOZXYKS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG stably expressed in HEK293 cell membranes assessed as unlabelled dofetilide IC50 at 0.5 uM measured after 60 mins by microbeta liquid scintillation counting method (Rvb = 9.1 to 11.7 nM)
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 542.82, ALogP 4.89, HBA 5, HBD 2, PSA 97.39, QED 0.38
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3o2)c1
InChIKey: LYJYILNJZPLLDQ-CALCHBBNSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 365.43, ALogP 4.75, HBA 4, HBD 1, PSA 72.56, QED 0.71
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3cc(Cl)ccc32)nc1N
InChIKey: AHIHSUTZHZEZJO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 491.86, ALogP 3.84, HBA 8, HBD 2, PSA 125.18, QED 0.42
Compound (SMILES): Nc1ccc2ccccc2c1/N=N/c1ccc(/C=C/c2ccc(/N=N/c3cccc4ccccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: DGSLYKNWKLRQGK-DJOICOCKSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of human His-tagged SENP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using DUB-Glo as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by luciferase assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 663.74, ALogP 9.07, HBA 9, HBD 3, PSA 184.2, QED 0.06
Compound (SMILES): O=[N+]([O-])CC(c1ccc(C(F)(F)F)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: IVEQPGIPMMMGSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.4, ALogP 6.26, HBA 2, HBD 1, PSA 58.93, QED 0.31
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(-c2ccc(F)cc2F)n1
InChIKey: KFLPDBUTRRNPCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 351.4, ALogP 2.95, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): NC(=O)c1ccc(-c2ccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)cc1
InChIKey: LCZSMZNMZPBQFC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using AMC arachidonyl amide as substrate pre-incubated for 50 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 541.48, ALogP 5.45, HBA 5, HBD 2, PSA 87.9, QED 0.35
Compound (SMILES): N#Cc1c(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)O)CC3)c(=O)c3c(Cl)cccc32)cccc1C(F)(F)F
InChIKey: WMCHACNVSFKECE-SHTZXODSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.91, ALogP 4.65, HBA 6, HBD 1, PSA 105.09, QED 0.53
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3)nnc12
InChIKey: ZEFUYBHGEMUTQJ-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.36, ALogP 2.7, HBA 6, HBD 1, PSA 86.11, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(NC[C@H]3CC[C@@H](CNc4ncnc5cc(OC)c(NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc45)CC3)ncnc2cc1OC)C(C)(C)C
InChIKey: UQOLCZIFZFKZRR-FYAGNZIKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 620 nM (pChEMBL 6.208000183105469)
Descriptors: MW 1079.36
Compound (SMILES): COc1ccc(CNc2nc(N3CCCC[C@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: QKPGLRUGHPOJKY-IBGZPJMESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 497, ALogP 3.43, HBA 8, HBD 3, PSA 112.5, QED 0.41
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OC
InChIKey: LSLYAELUWUSNGT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 481.48, ALogP 5.51, HBA 8, HBD 2, PSA 120.63, QED 0.37
Compound (SMILES): CN1CCC(CNC2=NC(=O)/C(=C/c3csc(-c4ccc(NS(C)(=O)=O)cc4)n3)S2)CC1
InChIKey: PVQGYKGBCWVWAO-WQRHYEAKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 491.66, ALogP 3.08, HBA 8, HBD 2, PSA 103.76, QED 0.6
Compound (SMILES): COc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: FVWBLNLENWRDFU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 502.38, ALogP 4.06, HBA 7, HBD 1, PSA 76.18, QED 0.45
Compound (SMILES): CC(C)c1cc(C(=O)N2CS(=O)(=O)c3ccccc32)cc(C#N)c1O
InChIKey: LNEDCBOGKQHRHD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 356.4, ALogP 2.78, HBA 5, HBD 1, PSA 98.47, QED 0.89