lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1cc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)n2cncc2c1=O
InChIKey: NYUWJZBXDZNKPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 414.89, ALogP 3.09, HBA 6, HBD 0, PSA 68.84, QED 0.64
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(NC(=O)COc3ccc4c(=O)ccoc4c3)cc(C(F)(F)F)c2)cc1
InChIKey: IEBSKFFWFBWJDX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.48, ALogP 5.15, HBA 6, HBD 2, PSA 100.88, QED 0.35
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(Oc3ccc(N)nc3)c(O)cc2Br)C1=O
InChIKey: IVLNTSVLNFSZSZ-ACAGNQJTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 422.26, ALogP 3.59, HBA 7, HBD 2, PSA 105.75, QED 0.73
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1ccc(F)cc1F
InChIKey: LRHUFGFVVNZDSA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Uncompetitive inhibition of electric eel BChE using varying levels of butyrylcholine chloride as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 302.11, ALogP 4.52, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cl.Cl.O=C(NCc1ncc(F)cc1F)c1csc(CNCCCc2nc3ccccc3[nH]2)n1
InChIKey: FLCQOSUVANGBHH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 442.5, ALogP 3.35, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): CCOc1cccc(C(=O)NNS(=O)(=O)c2cccc(Br)c2F)c1
InChIKey: SMASDRJSIHVQOV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.26, ALogP 2.61, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C(F)=C/CCS)OC1=O
InChIKey: RSMQIIFSOGKAHA-UATSGGGNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 514.67, ALogP 2.64, HBA 9, HBD 3, PSA 109.75, QED 0.42
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(F)(F)F)c3cc(N)ccc23)c1
InChIKey: PPJWCIJUZLKBJH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.38, ALogP 4.09, HBA 3, HBD 2, PSA 56.97, QED 0.55
Compound (SMILES): NC(=S)c1cccc(-c2cc(C(F)(F)F)cc3[nH]ccc23)c1
InChIKey: YOZGQFKGBODHEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.34, ALogP 4.49, HBA 1, HBD 2, PSA 41.81, QED 0.68
Compound (SMILES): CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cccc(Cl)c21
InChIKey: JMOGMMBUEQONLC-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Viral Cytopathic Effect (CPE) Assay: To measure anti-RSV activity of compounds, 96-well plates are seeded with 6×103 cells per well in Dulbecco's modified Eagle's medium (DMEM) containing 10% fetal bovine serum (FBS). Cells are infected the next day with sufficient RSV Long strain (ATCC) to produce an approximately 80-90% cytopathic effect after 6 days, in the presence of serial half-log diluted compound in a total volume of 200 μA per well. The viability of cells is assessed after 6 days using Cell Counting kit-8 (Dojindo Molecular Technologies). The absorbance at 450 nm and referenced at 630 nm is measured to determine 50% effective concentration (EC50)The compounds of the present invention were tested for their anti-RSV activity, and the activation as described herein. The Examples were tested in the above assay and found to have EC50 of about 0.0001 μM to about 10 μM. Particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 1 μM. Further particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 0.1 μM.
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 429.93, ALogP 3.31, HBA 5, HBD 0, PSA 72.27, QED 0.62
Compound (SMILES): Cl.NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3c3ccccc3)c2)s1
InChIKey: LMHSRWPJMHMINX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.62, ALogP 3.57, HBA 6, HBD 1, PSA 97.54, QED 0.6
Compound (SMILES): NCc1cc2c(cn1)ncn2-c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: UHOYUIYHNJRTHK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 343.39, ALogP 3.13, HBA 5, HBD 2, PSA 85.83, QED 0.6
Compound (SMILES): C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2cccc(O)c2)n1
InChIKey: PLXSUCQVTUOPKE-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 391.49, ALogP 2.35, HBA 7, HBD 1, PSA 92.62, QED 0.86
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@@H](NCc5cccc(C#N)c5)CC4)cc3n2)cc1Cl
InChIKey: GTPSOLOPRWWVLS-SZPZYZBQSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 516.05, ALogP 6.06, HBA 7, HBD 2, PSA 83.61, QED 0.3
Compound (SMILES): CC(C)Cc1onc(-c2nc(-c3ccc([C@H](O)CN4CCC[C@H](CC(=O)O)C4)cc3)no2)c1C(F)(F)F
InChIKey: JDPHPEUIQJNULE-CRAIPNDOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 522.52, ALogP 4.83, HBA 8, HBD 2, PSA 125.72, QED 0.41
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)(C)C(N)=O)cc3)n(C)c2c1
InChIKey: TUBQJDNOTDJPQG-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 3216.7 nM (pChEMBL 5.489999771118164)
Descriptors: MW 476, ALogP 3.67, HBA 5, HBD 2, PSA 111.26, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CC[C@H](F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MXQVGHMDTGXXKL-LSLKUGRBSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 399.43, ALogP 0.78, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): COC(=O)C1(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc4c(Cl)cc(C)cc4n3C)cc2)CCCC1
InChIKey: VTJOTAPLCBCIPJ-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 18286 nM (pChEMBL 4.739999771118164)
Descriptors: MW 517.05, ALogP 4.89, HBA 6, HBD 1, PSA 94.47, QED 0.47
Compound (SMILES): C#CCN(C)Cc1cccc(Br)c1
InChIKey: BENCDTCTOKFXTR-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 276000 nM (pChEMBL 3.559999942779541)
Descriptors: MW 238.13, ALogP 2.51, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCNCC4)n3)ccc2CN1C(CO)c1cccc(Cl)c1
InChIKey: REBALKOHWRNJJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.97, ALogP 3.65, HBA 6, HBD 3, PSA 90.38, QED 0.52
Compound (SMILES): Cn1c(=O)[nH]c2nc(SC/C(=N/O)c3ccc(Cl)cc3)[nH]c2c1=O
InChIKey: BMVFEDZLWPPXNC-OCKHKDLRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR measured after 3 hrs by ELISA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 365.8, ALogP 1.57, HBA 7, HBD 3, PSA 116.13, QED 0.28
Compound (SMILES): Cc1ccc(CSc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc1
InChIKey: FIFQEXMDBCRMSP-XWXWGSFUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 482.54, ALogP -0.15, HBA 12, HBD 4, PSA 188.7, QED 0.33
Compound (SMILES): COC(=O)N1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1
InChIKey: UNRNOLMTCAKIKM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 427.89, ALogP 4.53, HBA 6, HBD 0, PSA 65.3, QED 0.61
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(C(C)C)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: GDASEEYSUSMTQA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 471.51, ALogP 3.83, HBA 6, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(C4=CCN(CC(N)=O)CC4)cc3n2)cc1Cl
InChIKey: QWBCUJHOOMSMCF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 426.9, ALogP 3.25, HBA 6, HBD 1, PSA 82.09, QED 0.65
Compound (SMILES): CCC(C)C(C(=O)Nc1cccc(CCC(=O)O)c1C)c1ccc(-c2cncc(Cl)c2)cc1
InChIKey: HPOQRJKWWVZDCA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 464.99, ALogP 6.5, HBA 3, HBD 2, PSA 79.29, QED 0.38
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: XAKJNQLDKZLAKM-RKVKURJASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.68, ALogP 7.32, HBA 2, HBD 3, PSA 82.19, QED 0.15
Compound (SMILES): COCOC[C@]1(C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN2CCOCC2)CO1
InChIKey: GOCJOJVLMKZQMO-KNMARDNUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human RPMI8226 cell lysate using Suc-LLVY-AMC as substrate pretreated for 1 hr followed by substrate addition and measured at 1 min interval by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 779.98, ALogP 2.18, HBA 10, HBD 4, PSA 176.93, QED 0.07
Compound (SMILES): O=C(O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIKey: NJAWBWFLAWGPAQ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 506.64, ALogP 3.91, HBA 6, HBD 4, PSA 133.16, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3[nH]c(=O)[nH]c13)c1cc(Br)ccc1O2
InChIKey: MKRHZVYYQQAGQH-SFHVURJKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 529.39, ALogP 3.86, HBA 5, HBD 3, PSA 116.52, QED 0.48
Compound (SMILES): COc1nc(CCn2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)N(C)C)C4)c(C)c(OC)n1
InChIKey: VXASZNAWUKYDHF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 494.6, ALogP 0.98, HBA 10, HBD 0, PSA 119.75, QED 0.48
Compound (SMILES): Cc1c(OCc2ccc(Cl)cc2)cccc1C(=O)C1=C(O)CCCC1=O
InChIKey: APBWDJFEONSPAH-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 370.83, ALogP 4.98, HBA 4, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccnc4)ccc3s1)C[C@H](C)N[C@H]2C
InChIKey: KOPGAENRAQJINH-IRXDYDNUSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 521.71, ALogP 5.25, HBA 8, HBD 3, PSA 88.17, QED 0.26
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCCCCN3)[nH]c(=O)c2s1
InChIKey: FDCAQNSIBAZETI-NSHDSACASA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 329.43, ALogP 2.89, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(N[C@H]1CC[C@@H](O)CC1)C(C3)C2
InChIKey: ZSRMISLFIAYLCO-HXINIJMRSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 570.66, ALogP 5.36, HBA 8, HBD 4, PSA 115.12, QED 0.32
Compound (SMILES): COc1ccc(-c2c(Nc3ccc([N+](=O)[O-])cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: XCXIVEBWSYCMNV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 530.54, ALogP 6.08, HBA 8, HBD 2, PSA 127.45, QED 0.19
Compound (SMILES): CN1CCc2nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c3cc2C1
InChIKey: DZDUAELJKNVDQO-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 357.87, ALogP 3.75, HBA 5, HBD 1, PSA 59.22, QED 0.71
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccc(C#N)c4)cc3s1)CCNC2
InChIKey: DZROFFUUSWMZMV-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 517.68, ALogP 4.77, HBA 8, HBD 3, PSA 99.07, QED 0.28
Compound (SMILES): C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCCC1
InChIKey: SATVZEMHPMAAGS-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 288.39, ALogP 2.14, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(C)(C)c1cnn(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)c1
InChIKey: XYQFHWKKJDYXNV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 431.5, ALogP 3.17, HBA 8, HBD 2, PSA 112.88, QED 0.51
Compound (SMILES): CC(C)CC(=O)Nc1cc(F)c2nc(N3CCOCC3)ccc2c1
InChIKey: CQOLVSPVCAXKDV-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 331.39, ALogP 3.2, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): COc1ccc(Cn2cc(C(=O)N/N=C3/C(=O)Nc4c(C)cccc43)nn2)cc1
InChIKey: YYGUFPVMOAZQNZ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human recombinant MARK4 expressed in Escherichia coli M15 cells after 2 hrs in presence of [gamma-32-P]ATP by TLC analysis based ATPase assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 390.4, ALogP 1.73, HBA 7, HBD 2, PSA 110.5, QED 0.64
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(NC(=O)CC4CC4)ccc23)c1
InChIKey: UAUVLYKDJXWAHH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.52, ALogP 5.34, HBA 3, HBD 2, PSA 60.05, QED 0.48
Compound (SMILES): COc1ccc([C@@]2(c3ccc(O)cc3)c3cc(O)ccc3-c3ccc(C)c(C#Cc4ccc(O)cc4)c32)cc1
InChIKey: UXIFPAQATVCMID-DHUJRADRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (unknown origin) by preincubated for 30 mins before substrate addition and measured after 60 mins by IMAP TR-FRET phosphodiesterase evaluation assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 510.59, ALogP 6.88, HBA 4, HBD 3, PSA 69.92, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(Cn2nnc(-c3ccc4ccccc4n3)n2)cc1
InChIKey: BSSLAUBSRPDZRV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.35, ALogP 2.06, HBA 7, HBD 2, PSA 105.82, QED 0.43
Compound (SMILES): COc1ccc(-c2cccc(Oc3cc(=O)n(O)c(=O)n3C)c2)cc1
InChIKey: SOPLELRTPHLIQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): O=C(CCSC(=S)N1CCOCC1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: MSASIOFNXFWJAL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.56, ALogP 3.01, HBA 6, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccnc(N)n3)c(O)cc2Br)C1=O
InChIKey: MQFJKVSWRGFOAN-ACAGNQJTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.28, ALogP 2.77, HBA 8, HBD 2, PSA 118.64, QED 0.7
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCCS(N)(=O)=O)c2)ncn1
InChIKey: JJUUZRRCZMLZKC-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 351.39, ALogP -0.25, HBA 7, HBD 3, PSA 150.29, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: AMCXAKVSGBJJGV-RZBSQHMCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2659.08
Compound (SMILES): COc1ccc(F)c([C@H](C)Nc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)c1
InChIKey: QYTIKFWKCOVLGN-JTQLQIEISA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.47, ALogP 4.54, HBA 6, HBD 2, PSA 80.32, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2ccnn2c(=O)[nH]1
InChIKey: PUKWHFVUGOPZCQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.35, ALogP 1.33, HBA 7, HBD 1, PSA 101.18, QED 0.71
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(Br)cccc3s1)CCNC2
InChIKey: DFNFDKVSUHJVRG-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 495.47, ALogP 4, HBA 7, HBD 3, PSA 75.28, QED 0.41
Compound (SMILES): CCc1sc2ncnc(O[C@H](C)C(=O)O)c2c1-c1ccc2[nH]ccc2c1
InChIKey: WBVIAMZVXIOLIK-SNVBAGLBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.43, ALogP 4.25, HBA 5, HBD 2, PSA 88.1, QED 0.55
Compound (SMILES): COc1ccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)cc1OC
InChIKey: HQWYKJASDLCPTC-ZLKJLUDKSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.54, ALogP 0.45, HBA 13, HBD 3, PSA 186.93, QED 0.39
Compound (SMILES): Nc1ccc2oc(N3CCN(c4ccccn4)CC3)nc2c1
InChIKey: JXSDMTJVZRVJHI-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 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 295.35, ALogP 2.13, HBA 6, HBD 1, PSA 71.42, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: GXPGOKXBYPYCNY-FNAHDJPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene assessed as inhibition of NDP-MSH-induced cAMP accumulation up to 10 uM after 6 hrs by beta-galactosidase reporter gene assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 603.08, ALogP -0.94, HBA 7, HBD 6, PSA 222.47, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCC2(CC2)COc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIKey: LAFVMUSZPXSNDB-JOJDORDVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.135 nM (pChEMBL 9.869999885559082)
Descriptors: MW 836.99, ALogP 6.77, HBA 10, HBD 4, PSA 193.1, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIKey: YZJMQWTUVKKLNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): C#Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(N2CCCC2)c1
InChIKey: IWMDEBPIZOQGLH-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of ABHD6 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 463.42, ALogP 4.02, HBA 4, HBD 0, PSA 36.02, QED 0.5
Compound (SMILES): Cc1cccc(-c2nnc3ccc(N4CCN(C(=O)c5ccccc5)CC4)nn23)c1
InChIKey: UPYOZLWVEBOJPB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 13.07 nM (pChEMBL 7.880000114440918)
Descriptors: MW 398.47, ALogP 3.06, HBA 6, HBD 0, PSA 66.63, QED 0.53
Compound (SMILES): COc1cc(OC)c(-c2nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccn3c2I)cc1Cl
InChIKey: ALYBZGLGTFTBJI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 9.75 nM (pChEMBL 8.010000228881836)
Descriptors: MW 598.87, ALogP 5.33, HBA 7, HBD 0, PSA 68.54, QED 0.38
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1)c1cccnc1F
InChIKey: KVRQXSOICNUXSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 353.18, ALogP 3.48, HBA 4, HBD 1, PSA 57.59, QED 0.84
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3ccccc3Br)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: QHBYVGFBGNOFLX-RUZDIDTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T790M/C797S triple mutant ( 668 to 1210 amino acids) expressed in baculovirus infected Sf9 insect cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 498.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 658.65, ALogP 5.91, HBA 8, HBD 1, PSA 86.6, QED 0.28
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCN2CCCCC2)c2cn[nH]c2c1
InChIKey: CDWPEMMGCKFZHG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human Gst-tagged TYK2 ( 871 to 1187 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.55, ALogP 3.86, HBA 5, HBD 3, PSA 98.32, QED 0.51
Compound (SMILES): Nc1nc(-c2cccc(O)c2)nc2sc(-c3ccco3)nc12
InChIKey: IFAWCWLECSSPBT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 15.73 nM (pChEMBL 7.800000190734863)
Descriptors: MW 310.34, ALogP 3.3, HBA 7, HBD 2, PSA 98.06, QED 0.59
Compound (SMILES): Cc1c(N2CCN(Cc3cccc4cnoc34)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: IRVCWKXAYABBBQ-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 636.65, ALogP 4.69, HBA 9, HBD 1, PSA 102.53, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: GYDIODUAPVHOIG-SCPKYTMYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 678.84, ALogP 2.2, HBA 8, HBD 8, PSA 246.11, QED 0.04
Compound (SMILES): COc1cccc(CNC(=O)NCC(=O)N(C)C2CCS(=O)(=O)CC2)c1
InChIKey: HWOSDRDTFVBXEJ-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.47, ALogP 0.53, HBA 5, HBD 2, PSA 104.81, QED 0.75
Compound (SMILES): COCCOc1cc(-n2c(=O)[nH]c(=O)n(-c3ccc(C)cc3)c2=O)ccc1Oc1ccccc1
InChIKey: YIIXZGMBMSKBIF-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Agonist activity at TrkC (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of NT-3 by fluorescence complementation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 461.47, ALogP 2.8, HBA 8, HBD 1, PSA 104.55, QED 0.4
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(C)C)cc21
InChIKey: KZFOTAFGNHMQAZ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.55, ALogP 4.73, HBA 4, HBD 2, PSA 67.15, QED 0.45
Compound (SMILES): CCC(=O)Nc1cc2c(c(-c3cccc(C)c3C)n1)CCCN2
InChIKey: HVJALWDWPOQPJS-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 309.41, ALogP 4.07, HBA 3, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): COc1cccc(Oc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)c1
InChIKey: RKYZWWUPQLDYRL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: T1VXA1
Assay: Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) expressed in Escherichia coli BL21(DE3) cells using ZMAL as substrate after 1 hr in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 417.47, ALogP 3.58, HBA 9, HBD 2, PSA 125.3, QED 0.48
Compound (SMILES): O=C(c1ccc(-c2cc(F)ccc2F)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: HYXSEYTYPJTOLB-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.99, ALogP 4.97, HBA 5, HBD 1, PSA 57.95, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c(=O)n(O)c(=O)[nH]c2c1)c1ccc(F)cc1
InChIKey: AUZFHAHFSOFZGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity expressed in Escherichia coli using 32P-labeled template 31Trna RNA and DNA oligonucleotide 21P
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 315.26, ALogP 1.32, HBA 5, HBD 3, PSA 104.19, QED 0.62
Compound (SMILES): OCC1CCN(Cc2ccccc2)CC1
InChIKey: FLQPYEOKVZYXRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.3, ALogP 1.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2cccc(OC)c2)n1
InChIKey: UTDKCRRNXADIMG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 3149.34 nM (pChEMBL 5.5)
Descriptors: MW 395.47, ALogP 2.42, HBA 10, HBD 0, PSA 102.4, QED 0.27
Compound (SMILES): O=C(CCNCc1ccc(O)c2ncccc12)Nc1ccccc1
InChIKey: JHRCJZZKBSTEIG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 3.06, HBA 4, HBD 3, PSA 74.25, QED 0.61
Compound (SMILES): Cc1c(C)c(C)n(-c2ccccc2C(=O)O)c1C
InChIKey: FYRJHUGHJPMWQC-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 83400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 243.31, ALogP 3.41, HBA 2, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): c1ccc(Sc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: WBTMDNNEEVHKGB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.41, ALogP 5.45, HBA 3, HBD 0, PSA 25.78, QED 0.47
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)cc(CO)c4n3)ccc2C2(CC2)C1
InChIKey: ICNHYRCGEFUMGJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain (215 to 646 residues) expressed in baculovirus expression system measured after 1 hr by TR-FRET assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 508.41, ALogP 4.8, HBA 7, HBD 2, PSA 83.28, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: ZJWMJOBCFRELRJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of rat lung PDE5 using [3H]cGMP as substrate measured after 10 mins by scintillation counting method
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 395.44, ALogP 3.23, HBA 7, HBD 3, PSA 123.14, QED 0.46
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c(CCCCO)cn1
InChIKey: BKCOKWFNOYAYES-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 330.39, ALogP 2.64, HBA 5, HBD 3, PSA 96.37, QED 0.68
Compound (SMILES): Cc1cc(C(F)F)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: MNIQPJUGCPIWEU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 445.54, ALogP 3.51, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(F)(F)F
InChIKey: IUYZELZEGPEIBP-PWWNWTBMSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 3771.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
InChIKey: NIWXXUCAQCWSOE-JDAAGFJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 469.59, ALogP 4.89, HBA 5, HBD 4, PSA 100.52, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)cc1Cl
InChIKey: XDUXSILJNOODGF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 875.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 404.9, ALogP 5.95, HBA 2, HBD 3, PSA 69.81, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZNIGMPUCWAVRFR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 554.56, ALogP 3.62, HBA 9, HBD 1, PSA 104.42, QED 0.36