lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCCN(C)c2nccc3[nH]c(nc23)-c2c[nH]c3ccc(cc23)-c2cncc(c2)C1
InChIKey: RSAWBXVHWNNICD-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.55, ALogP 4.83, HBA 5, HBD 2, PSA 76.73, QED 0.36
Compound (SMILES): CCOC(=O)c1cn(CC)c2cc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)ccc2c1=O
InChIKey: VIBKINRBKYEMIO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 436.3, ALogP 4.39, HBA 5, HBD 2, PSA 93.19, QED 0.58
Compound (SMILES): O=C(c1cc(O)c(-c2cccc(CO)c2)c(O)c1)c1cccs1
InChIKey: XELNQBYHIYPPJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.37, ALogP 3.55, HBA 5, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4cccs4)c3c2)ccc1=O
InChIKey: LUBQVUAOCSCIIB-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 542.67, ALogP 4.27, HBA 10, HBD 1, PSA 98.3, QED 0.34
Compound (SMILES): Cc1cc(Nc2cc(C)c3n(c2=O)C2(CCCCC2)NC3=O)ccn1
InChIKey: MYUBZXFNNULBFX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.41, ALogP 2.96, HBA 5, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): COc1ccc2ncnc(N3CCN(C(=O)C4CC4)CC3)c2c1
InChIKey: QOWFUOYORCSFGJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 1.7, HBA 5, HBD 0, PSA 58.56, QED 0.86
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCCCNCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: XFOUZMHZPQENDL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1013.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](NC(=O)CCCNC(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: IYEPBSCIHLVZSQ-RHSMWYFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate by fluorometric assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 500.57, ALogP 0.75, HBA 8, HBD 4, PSA 163.37, QED 0.22
Compound (SMILES): COc1ccc2c(c1)CCC(Nc1cc(C)nc3nc(C(C)(F)F)nn13)C2
InChIKey: AYSPOVSUNXRZPV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His6-tagged human DHODH expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.41, ALogP 3.52, HBA 6, HBD 1, PSA 64.34, QED 0.76
Compound (SMILES): Cc1cc(C)cc(N2CCN(C(=O)COc3c(C)occc3=O)CC2)c1
InChIKey: RKKDESGFRIUOBJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 2.29, HBA 5, HBD 0, PSA 62.99, QED 0.84
Compound (SMILES): CCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1
InChIKey: GYJNFCRUTKYKNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to wild-type human partial length ERK3 (M1 to P413 residues) expressed in bacterial expression system by kinomescan method
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.49, ALogP 2.82, HBA 10, HBD 1, PSA 98.81, QED 0.51
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: GFTVRPWYQDITLC-MVBWARRXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 821.96, ALogP 1.45, HBA 9, HBD 9, PSA 282.08, QED 0.08
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc(Nc3nccc(Oc4c(C)cc(C#N)cc4C)n3)cc2)CC1
InChIKey: IPRZECYCVUTTEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.56, ALogP 4.33, HBA 7, HBD 1, PSA 94.38, QED 0.52
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cc(C)cc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: YGCYANWZYAYLIN-QFIPXVFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.62, ALogP 4.26, HBA 7, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): COC[C@H](NC(=O)[C@H](CCC(=O)NC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1ccc(F)c2ccccc12
InChIKey: ACKUOPORWYFMTA-SVBPBHIXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 614.74, ALogP 3.08, HBA 6, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): CCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: ICRSRJPPVADSGE-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged PPARg-LBD (unknown origin) expressed in HEK293 cells assessed as induction of receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 321.42, ALogP 3.48, HBA 3, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1cccc(Cl)c1
InChIKey: AVPWRHUUQUMMJK-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 419.93, ALogP 3.47, HBA 5, HBD 1, PSA 75.44, QED 0.63
Compound (SMILES): N#CC1(c2ccc(-c3cnc(N)c(-c4ccc(Cl)cc4)c3)cc2)CCCC1
InChIKey: KMYJNKQZFICCIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.89, ALogP 5.99, HBA 3, HBD 1, PSA 62.7, QED 0.61
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)OC(C)(C)C)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: CUWMGPFSHLXSDI-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 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 781.35, ALogP 8.11, HBA 9, HBD 2, PSA 131.38, QED 0.13
Compound (SMILES): O=C(c1ccc(F)cc1)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
InChIKey: ZRUVEPMRKNDOFH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human SP-FLAG-tagged H3R expressed in HEK293T cells measured after 60 to 120 mins by liquid scintillation counting analysis
Measurement: Ki = 5.84 nM (pChEMBL 8.229999542236328)
Descriptors: MW 419.5, ALogP 4.04, HBA 5, HBD 0, PSA 45.67, QED 0.41
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: OLIWTAGOOQITEY-LLVKDONJSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 451.33, ALogP 4.43, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccc(Cl)c(O)c3)n2)cc1
InChIKey: FQHUDCBHIYDEPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 7.81 nM (pChEMBL 8.109999656677246)
Descriptors: MW 591.09, ALogP 5.35, HBA 8, HBD 4, PSA 142.12, QED 0.15
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2ccoc2)c(O)c1
InChIKey: CKLKGTSPOBHCEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.28, ALogP 3.59, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cnccn2)c(C(C)C)cc1O
InChIKey: PKHXPQBXAGIJAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 307.38, ALogP 2.41, HBA 5, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCNCC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.Cl.Cl
InChIKey: GHDAHXKKICFPOZ-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 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 = 114.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 707.27, ALogP 6.9, HBA 8, HBD 1, PSA 96.29, QED 0.19
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCc2ccccc2)s1
InChIKey: WHDSEJCOQPMZNM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 312.38, ALogP 0.76, HBA 6, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): CNC(=O)NC(c1ccc(F)cc1)c1cc2c(cc1O)OCO2
InChIKey: RMLIHUMSCWMAFD-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.3, ALogP 2.28, HBA 4, HBD 3, PSA 79.82, QED 0.81
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/CNc2c3c(nc4cc(Cl)ccc24)CC2C=C(C)CC3C2)ccc1O
InChIKey: KGKBOIZOJSSJCG-FNORWQNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 560.14, ALogP 7.44, HBA 5, HBD 3, PSA 83.48, QED 0.17
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCN=C=S)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VFPVRXFIEFYLRW-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Irreversible agonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of ERK1/2 phosphorylation incubated for 5 mins
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.38, ALogP -1.05, HBA 11, HBD 4, PSA 137.91, QED 0.29
Compound (SMILES): NC1CC1(F)c1ccc(C(F)(F)F)cc1
InChIKey: UHPFUDXNUSLKBE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 219.18, ALogP 2.6, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Nc1ncccc1C(=O)Nc1ccc2[nH]ccc2c1
InChIKey: CUTHIMVMVNZNMO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.28, ALogP 2.4, HBA 3, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)c(F)c2)CC1
InChIKey: JZMJFVHUWVWIOY-NSHDSACASA-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 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 389.39, ALogP 4, HBA 2, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): c1ccc(O[C@H]2CC[C@H](c3nnc4n3-c3ccccc3CCC4)CC2)nc1
InChIKey: WUXQOEQYTXKHJH-IYARVYRRSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 360.46, ALogP 4.26, HBA 5, HBD 0, PSA 52.83, QED 0.7
Compound (SMILES): Nc1nc2c(ncn2CCCOc2ccc(-c3nnn[nH]3)cc2)c(=O)[nH]1
InChIKey: KVKZSQGNEXUAOZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A expressed in Sf9 cells using cAMP as substrate after 3 hrs by IMAP TR-FRET assay
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 353.35, ALogP 0.35, HBA 9, HBD 3, PSA 153.28, QED 0.42
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]cnc21
InChIKey: PTPURENHRWNQND-VEQUCWRQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild-type human STING-CTD (139-379) expressed in Escherichia coli BL21(D Escherichia ) cells by isothermal titration calorimetry
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 659.4, ALogP -1.92, HBA 19, HBD 6, PSA 303.63, QED 0.13
Compound (SMILES): CCc1cn2ncc(-c3ccnc(OC)c3)c2nc1NC
InChIKey: QMOBMSIEJTZRFX-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 283.34, ALogP 2.4, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: BKYJCDTWBVQLTK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 606.68, ALogP 5.83, HBA 7, HBD 2, PSA 128.17, QED 0.22
Compound (SMILES): CCCN(CCC)C[C@@H](C)NC(=O)c1ccc(-c2noc(C)n2)cc1
InChIKey: DTAORECSHQWLHS-CQSZACIVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.46, ALogP 3.29, HBA 5, HBD 1, PSA 71.26, QED 0.76
Compound (SMILES): CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIKey: MVAKEFGUPSUTBR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 494.63, ALogP 3.49, HBA 10, HBD 1, PSA 89.96, QED 0.57
Compound (SMILES): CNC(=O)[C@H](CNC(=O)CCc1nc2ccccc2[nH]c1=O)NC(=O)c1ccc2c(c1)CCCC2=O
InChIKey: ACFALQVDPBXIJB-NRFANRHFSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal FLAG-tagged and C-terminal strep-tagged human PARP10 (805 to 1025 residues) expressed in baculovirus infected Sf9 cells assessed as reduction in NAD+-dependent ADP ribosylation using histone as substrate incubated for 1 hr in presence of biotinylated NAD+ and activated DNA by chemiluminescence based microplate reader assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 489.53, ALogP 1.04, HBA 6, HBD 4, PSA 150.12, QED 0.37
Compound (SMILES): COc1ccc2occ(C(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c2c1
InChIKey: SWFZHTZTBBYBRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 392.46, ALogP 3.2, HBA 5, HBD 1, PSA 71.78, QED 0.72
Compound (SMILES): Cc1cc(C)cc(Cc2cc(N3CCc4c(C(=O)NCCO)cccc43)ncn2)c1
InChIKey: WLJWYYGONSHETL-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 402.5, ALogP 3.1, HBA 5, HBD 2, PSA 78.35, QED 0.66
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-MMZHMKMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): O=C([N-]S(=O)(=O)c1ccco1)Nc1c2c(cc3c1CCC3)CCC2.[K+]
InChIKey: XPRXAKVMPZFEAZ-UHFFFAOYSA-M
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 346.41, ALogP 2.77, HBA 4, HBD 2, PSA 88.41, QED 0.89
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc3s2)c(Cl)c1Cl
InChIKey: ULKAYELTWNLYQI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 512.42, ALogP 5.35, HBA 6, HBD 4, PSA 125.21, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(CC1CCCCC1)C(=O)Nc1cccnc1
InChIKey: OOOJIVGNHWWVKV-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.36, ALogP 4.94, HBA 3, HBD 3, PSA 83.12, QED 0.59
Compound (SMILES): OCc1cc2c(Nc3ccc(F)c(Cl)c3)ccc(F)c2[nH]1
InChIKey: KVIFIDLEQCQETH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.71, ALogP 4.34, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2cccc(-c3cccnc3)c2)C(C)C)cc1
InChIKey: KLYXWCSCAZCHTI-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.54, ALogP 5.52, HBA 3, HBD 0, PSA 42.43, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NCc2ccccc2)c1=O
InChIKey: UEIWEFVHGHRCSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.44, ALogP 3.05, HBA 5, HBD 2, PSA 76.02, QED 0.7
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZCKFGNSNNRLCGZ-OFWPZXCBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1138.39
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ODZGGAFONWIASE-OKWLRHNZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed DNA as substrate incubated for 15 mins by ethidium bromide-based agarose gel electrophoresis
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1095.32
Compound (SMILES): C[C@H](NC(=O)c1ccn(C)n1)C(=O)N1CCC(CCc2c(N)nc(N)nc2Cl)CC1
InChIKey: DDNFORUESGOAET-NSHDSACASA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human His-tagged GOAT expressed in baculovirus infected Sf9 cell membrane using desacyl-ghrelin-biotin and octanoyl-CoA as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.93, ALogP 1.02, HBA 8, HBD 3, PSA 145.05, QED 0.58
Compound (SMILES): Cc1noc(C)c1CCC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: KSKPPJNANLJXSI-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 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 444.49, ALogP 2.59, HBA 8, HBD 2, PSA 110.22, QED 0.33
Compound (SMILES): C[C@@H]1CCN(c2cc(-c3ccccc3)ccn2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIKey: GMXQOYPSMSJQRK-CRAIPNDOSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 420.47, ALogP 4.75, HBA 6, HBD 0, PSA 59.21, QED 0.48
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nn1
InChIKey: YMBIMUZYHSNFFG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 672.22, ALogP 5.32, HBA 11, HBD 3, PSA 148.84, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(-c3cc(O)c(O)c(O)c3)nn2)cc1
InChIKey: SBMPGODWJQWUKB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90-alpha (unknown origin) expressed in Escherichia coli BL21 by SPR assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 339.4, ALogP 3.41, HBA 6, HBD 3, PSA 91.4, QED 0.64
Compound (SMILES): CC(C)CC(SCc1cccc(C(F)(F)F)c1)C(N)=O
InChIKey: SHNXFOVABWDIAH-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 305.37, ALogP 3.84, HBA 2, HBD 1, PSA 43.09, QED 0.87
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1c1ccccc1
InChIKey: JJANQVGMMMOETH-UXMRNZNESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 5 mins by Ellman's method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 389.54, ALogP 4.83, HBA 2, HBD 2, PSA 48.13, QED 0.54
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccccc3)c3ncccc23)N2CCC1CC2
InChIKey: MMZWLMVQSCCJIJ-MOSHPQCFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor (unknown origin) by competitive binding assay
Measurement: Ki = 2898 nM (pChEMBL 5.539999961853027)
Descriptors: MW 343.43, ALogP 3.72, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(N)=O
InChIKey: UFKIKPLPYOYMOM-USJMABIRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 1387.61
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4ccn(C)n4)cc3)cc21
InChIKey: PSNUIKMCODLIKE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.46, ALogP 3.43, HBA 4, HBD 2, PSA 79.26, QED 0.72
Compound (SMILES): NC(=O)C(SCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCC1
InChIKey: HFFWMFZWOVDMTI-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 385.37, ALogP 5, HBA 2, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: YKPKPKHKNVWVBV-LBPRGKRZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.34, ALogP 1.42, HBA 5, HBD 2, PSA 99.81, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1cccc(Br)c1
InChIKey: XJFXWHMPYOWHQO-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.29, ALogP 4.38, HBA 6, HBD 1, PSA 115.61, QED 0.32
Compound (SMILES): Cl.[2H]C([2H])([2H])OCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIKey: PFKJVWIMJKFOGW-GSBCXTGCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO-K1 cells assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 20 mins by Microscintillation counting analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 330.79, ALogP 1.52, HBA 4, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: UNZMDPLUGFNZSA-OPWNRWBESA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins in presence of 10% FBS by PathHunter assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 4489.22
Compound (SMILES): O=S(=O)(/C=C/c1ncccc1Cl)c1ccc(F)cc1
InChIKey: MYERRJWEEFOODT-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.82
Compound (SMILES): Cc1ccc(-c2ccc(-c3coc(C)n3)cc2)cc1
InChIKey: RALIDGYWFVJMIM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in COS-7 cell membrane at 100 uM using p-nitrophenyl thymidine monophosphate substrate incubated for 35 mins by spectrophotometric analysis
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 249.31, ALogP 4.63, HBA 2, HBD 0, PSA 26.03, QED 0.66
Compound (SMILES): NS(=O)(=O)N1CCCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: XJKNBQWZESIJKO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 142.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 492.33, ALogP 1.55, HBA 8, HBD 4, PSA 158.97, QED 0.2
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1ccccc1-c1ccccc1
InChIKey: OHCJBLNAAORITJ-VCHYOVAHSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 312.41, ALogP 5.73, HBA 1, HBD 0, PSA 17.07, QED 0.42
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](Cn2cc(-c3ccccc3)nn2)C(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: XJENRGOPQYCNDT-GJFSDDNBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 620.69, ALogP 1.81, HBA 10, HBD 5, PSA 203.41, QED 0.12
Compound (SMILES): Nc1nc2sc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: IFTGJDSAOAUHRL-ZDUSSCGKSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of human RFC expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.55, ALogP 2.24, HBA 8, HBD 5, PSA 175.47, QED 0.26
Compound (SMILES): COc1ccc2c(c1)CC(C)(C)c1c(N)nc(C)nc1-2
InChIKey: GAIABAJXPGBPTF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 269.35, ALogP 2.88, HBA 4, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): CCCNc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: VTBPYQTUPHELII-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.45, ALogP 3.03, HBA 6, HBD 3, PSA 98.58, QED 0.75
Compound (SMILES): CCCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)Cc2cc(-c3ccncc3)ccc21
InChIKey: FSCCXILSJVEYHI-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.42, ALogP 6.71, HBA 3, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): O=c1[nH]c2ccccc2c2cc(-c3ccccc3)cc(Nc3ccccc3)c12
InChIKey: LHUKYVNIYFDOOU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 362.43, ALogP 6.09, HBA 2, HBD 2, PSA 44.89, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)c(F)c1
InChIKey: RIBULBQFJRCQAZ-XVNBXDOJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 3.18, HBA 5, HBD 1, PSA 81.7, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc(S(N)(=O)=O)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: NFFOARSMZVEQBA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 382.41, ALogP 0.78, HBA 8, HBD 2, PSA 138.37, QED 0.54
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UUROQRRZHCJWGK-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 = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.59, ALogP 5.82, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): Cc1ccc(Cc2cn(CCCCCCC(=O)NO)c3ccc(-c4c(C)noc4C)cc23)cc1
InChIKey: KUHMFDUAPFQWCB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 459.59, ALogP 6.27, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)c1Cl
InChIKey: NGKALCMOLVCFHL-ZFWWWQNUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.92, ALogP 4.22, HBA 7, HBD 3, PSA 93.29, QED 0.59
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)/C(=C\c1ccc(O)cc1)C(=O)N2
InChIKey: GRZZLQABVTZLJZ-XSFVSMFZSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 13170 nM (pChEMBL 4.880000114440918)
Descriptors: MW 391.47, ALogP 3.7, HBA 4, HBD 3, PSA 81.67, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccc(C(=O)O)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: YGTKCTWJNKQRPX-KQVVASPPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 490.6, ALogP 3.16, HBA 6, HBD 3, PSA 106, QED 0.59
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cccc(-c2cccnc2)c1
InChIKey: MECMHMVDUUQHDR-ZDERHKTGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 597.51, ALogP 5.47, HBA 5, HBD 2, PSA 104.11, QED 0.24
Compound (SMILES): CN(C)Cc1cncc(-c2cc3c(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: YIIVHSSRABZYBQ-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 463.52, ALogP 5.43, HBA 5, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(Cc2ccc(OCCNC(=N)NC(=N)N)cc2C)cc1
InChIKey: QFWAODNCWLHLOB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293T cells assessed as induction of cAMP production by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.47, ALogP 1.93, HBA 4, HBD 6, PSA 136.11, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2ccc(F)cc2F)=N\O)c2nonc12
InChIKey: OBPDUGDWAOWVLG-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.25, ALogP 2.85, HBA 7, HBD 2, PSA 126.68, QED 0.24
Compound (SMILES): Cn1c(CO)nnc1-c1ccccc1
InChIKey: VRKWWEQIJSSGKX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 189.22, ALogP 0.97, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Cc1ccc(F)c2[nH]c3c(c12)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)[C@H](C)C3
InChIKey: JJLCJTRWPFBLFJ-SECBINFHSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.35, ALogP 3.94, HBA 2, HBD 2, PSA 64.78, QED 0.63
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cccc(-c3c(C)noc3C)c2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: ULBKXGGTENSMAS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaScreen assay relative to control
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 504.57, ALogP 4.56, HBA 9, HBD 0, PSA 108.7, QED 0.33
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](N(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: MTLYFKMTORWDHI-NMLACTOBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins by Microscintillation counting analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 478.52, ALogP 2.65, HBA 6, HBD 2, PSA 90.46, QED 0.69
Compound (SMILES): NC(=O)c1cc(Cl)c2cc(-c3cc4c(s3)CCNC4C3CC3)cnn12
InChIKey: SCBGTSGFUYWYFN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 127.54 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.88, ALogP 3.41, HBA 5, HBD 2, PSA 72.42, QED 0.74
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: GIQMTTHGZSYLRA-UNMCSNQZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 536.58, ALogP 3.58, HBA 7, HBD 2, PSA 113.25, QED 0.47
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CO)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IZZFNAUKHJUKPH-IPYZYDJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 404.46, ALogP 0.23, HBA 7, HBD 4, PSA 111.49, QED 0.55