lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C1\C[N@@+]2([O-])CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](CO)C(=O)OC
InChIKey: OHHVPGGPHFGQKF-LIHLBDDTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 370.45, ALogP 2.83, HBA 4, HBD 2, PSA 85.38, QED 0.38
Compound (SMILES): N#Cc1cc(-c2ncc(C(=O)O)c(=O)[nH]2)ccc1OCc1ccc(Br)cc1
InChIKey: MGXOEQLVMHSCIG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 426.23, ALogP 3.35, HBA 5, HBD 2, PSA 116.07, QED 0.65
Compound (SMILES): COc1ccccc1-c1ccc2ncc(-c3cccnc3)n2n1
InChIKey: OXWMHQFRLYDYGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCCNc3nnn[nH]3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: SVVGIMYCBHVFFW-IBLMHXASSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 581.85, ALogP 6.56, HBA 7, HBD 3, PSA 113.02, QED 0.2
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: SJYWBQAXNVDUSZ-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 469.59, ALogP 4.98, HBA 6, HBD 2, PSA 95.06, QED 0.43
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)nn5)cc4)c12)COC3
InChIKey: NZZIVJDSXRQGFA-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 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 421.85, ALogP 2.66, HBA 8, HBD 2, PSA 120.84, QED 0.52
Compound (SMILES): Oc1cccc(-c2ccnc3n[nH]c(-c4ccc5c(c4)OCO5)c23)c1
InChIKey: ZDJSFIUCHYTHPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 6249 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.33, ALogP 3.73, HBA 5, HBD 2, PSA 80.26, QED 0.58
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(CNC(=O)CC(F)(F)F)ccc23)c1
InChIKey: HBFSWOHYFBAFDI-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 483.51, ALogP 5.07, HBA 3, HBD 2, PSA 60.05, QED 0.33
Compound (SMILES): COC[C@@H]1NC(=O)c2cccc(OC)c2OCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: HJWILCTYTFQVRR-DXCNDIKUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 625.72, ALogP 1.98, HBA 9, HBD 3, PSA 153.82, QED 0.36
Compound (SMILES): NCc1cc(=O)c2cc(-c3cn(-c4ccccc4)nn3)ccc2[nH]1
InChIKey: DEVXQKXROYLUKD-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 317.35, ALogP 2.23, HBA 5, HBD 2, PSA 89.59, QED 0.61
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1
InChIKey: CVSNOURDFXGZMS-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.35, ALogP 1.92, HBA 7, HBD 2, PSA 108.52, QED 0.56
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cn[nH]c3)cnc2c1
InChIKey: QLTMCJNFWFJVTK-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 268.28, ALogP 2.22, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: OONZXAFGOJTJGL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 490.63, ALogP 3.73, HBA 7, HBD 1, PSA 77.59, QED 0.46
Compound (SMILES): O=C(NCc1ccc(CNCc2ccccc2)cc1)c1csc2nc[nH]c(=O)c12
InChIKey: YWZMXLOFPKXASQ-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.5, ALogP 3.2, HBA 5, HBD 3, PSA 86.88, QED 0.44
Compound (SMILES): Cn1cc(-c2cc(C(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)ccc2F)cn1
InChIKey: KWDLHMCDAUEXPE-DYVFJYSZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.37, ALogP 1.85, HBA 5, HBD 0, PSA 65.16, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NC(=O)Nc2sc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)O)cc1
InChIKey: TVFXCZFKZMYGTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using T19-Cy5 labeled 23-mer DNA/T2-TAMRA labeled 63-mer DNA as primer/template assessed as inhibition of dNTP incorporation into primer/template
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 529.43, ALogP 5.28, HBA 5, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CC(C)CN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: MFNJSKVSTWPILB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 687.67, ALogP 8.58, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): O=c1sc2ccc(Cl)cc2n1CCCN1CCCCCC1
InChIKey: RDKMQZLLJVMGPD-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 membranes incubated for 150 mins by scintillation counting method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 324.88, ALogP 3.98, HBA 4, HBD 0, PSA 25.24, QED 0.85
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2C
InChIKey: FSPBCFLZJORGGD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 810.4 nM (pChEMBL 6.090000152587891)
Descriptors: MW 370.41, ALogP 3.68, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): Nc1nccc(-c2ccccc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1
InChIKey: YWLLIBSREPJIAF-DHRITJCHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by caliper assay
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.42, ALogP 3.82, HBA 5, HBD 2, PSA 93.26, QED 0.68
Compound (SMILES): CCCCC(=O)/N=c1\c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3
InChIKey: HCFZHPQODZCSPZ-OCOZRVBESA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1S4
Assay: Activation of XBP1 in rat IEC-6 cells assessed as transcriptional activity measured after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 418.45, ALogP 3.94, HBA 6, HBD 0, PSA 71.28, QED 0.64
Compound (SMILES): Cc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)nc(C)c2c1C
InChIKey: YYQLIDOCLBDSSV-UHFFFAOYSA-N
Target: Krueppel-like factor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13118
Assay: Inhibition of human KLF10 expressed in human HeLa cells assessed as reduction in KLF10-mediated transcriptional activity incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 360.46, ALogP 4, HBA 7, HBD 2, PSA 83.31, QED 0.32
Compound (SMILES): c1ccc(OCCNC[C@H]2OCCO[C@H]2c2ccccc2)cc1
InChIKey: ZVHRVSHMCKYIMH-MOPGFXCFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)CN2
InChIKey: HOZSSPDMEGMADZ-AQCGYGJGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1662.96
Compound (SMILES): Cc1ccc(CNC(=O)CCN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: BINXIESTHIUKMK-UHFFFAOYSA-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 Z-Lys(Ac)-AMC as substrate incubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 488.59, ALogP 3.53, HBA 5, HBD 3, PSA 101.98, QED 0.3
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)nn(C)c3n2)c1Cl
InChIKey: UHLLQMCIMGNOQJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 555.47, ALogP 4.96, HBA 8, HBD 1, PSA 84.75, QED 0.36
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: FVXAELMESLNQIY-FQLXRVMXSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 785.78, ALogP 5.86, HBA 15, HBD 3, PSA 227.7, QED 0.02
Compound (SMILES): CCOc1cc([C@H](c2cc3cc(C#N)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cc(OC)nc(OC)c2)cc(N(C)C)n1
InChIKey: JZQVZKDVVKWXGA-ZQWAWDFXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.72, ALogP 4.36, HBA 11, HBD 1, PSA 126.09, QED 0.24
Compound (SMILES): CN(C)[C@H]1CCN(CCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)C1
InChIKey: LYVRNGKJQFAXMO-AWEZNQCLSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 456.64, ALogP 3.03, HBA 8, HBD 2, PSA 73.39, QED 0.59
Compound (SMILES): COc1ccccc1-c1nc2ccnc(N)c2s1
InChIKey: RJGREIMHQKKIIH-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 257.32, ALogP 2.95, HBA 5, HBD 1, PSA 61.03, QED 0.77
Compound (SMILES): NC(=O)C1(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)CCOCC1
InChIKey: JPMSDJOOVBGURI-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 500.65, ALogP 2.27, HBA 9, HBD 4, PSA 131.26, QED 0.35
Compound (SMILES): CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2
InChIKey: UIUBQKUZGSSGLM-GFCCVEGCSA-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 432.59, ALogP 4.53, HBA 6, HBD 3, PSA 66.05, QED 0.51
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC[C@H](F)C1
InChIKey: HOQGZKUBNCAZBE-MNOVXSKESA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B catalytic domain (10 to 487 residues) (unknown origin) using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.41, ALogP 1.61, HBA 6, HBD 2, PSA 95.91, QED 0.86
Compound (SMILES): CN(C)S(=O)(=O)c1cc(C2CO2)ccc1Cl
InChIKey: KDVAOSMEDLLZML-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 261.73, ALogP 1.66, HBA 3, HBD 0, PSA 49.91, QED 0.78
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1nc(C)cs1
InChIKey: FVOCWJYOHJAZQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 4.72 nM (pChEMBL 8.329999923706055)
Descriptors: MW 422.52, ALogP 3.09, HBA 10, HBD 3, PSA 120.67, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)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](CCC(=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
InChIKey: XWUPZLVRPOPXNL-IUHBMISASA-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 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 3519.02
Compound (SMILES): CCN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(C)cc3)cc2)CC1.Cl.Cl
InChIKey: LNTHOAIOHNFYBD-JYOLQUMFSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.63, ALogP 5.87, HBA 3, HBD 1, PSA 26.71, QED 0.44
Compound (SMILES): C=CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: UYZXMMFRSXUFPJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 461.57, ALogP 5.35, HBA 5, HBD 2, PSA 71.84, QED 0.39
Compound (SMILES): CCOC(=O)[C@@H](C)N[P@@](=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIKey: YGSLLMNEAQXTQJ-TUMROOAMSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma production pretreated for 15 mins followed by HMBPP-treated Vgamma9Vdelta2 T cells addition and measured after 20 hrs by ELISA
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 355.37, ALogP 3.13, HBA 5, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): CC(=O)c1ccc2c(c1)n(C)c(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: TYBMZBKEUIOMDP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat brain membranes after 120 mins in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 424.52, ALogP 3.28, HBA 6, HBD 0, PSA 50.48, QED 0.43
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: GBAWKGMQHHUMPK-OUVPSQHASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.66, ALogP 2.36, HBA 5, HBD 5, PSA 127.76, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1C(=O)OCC1(C)C
InChIKey: SREJAFLAMHECEQ-LURJTMIESA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Mus musculus
UniProt: P19096
Assay: Inhibition of mouse FAS preincubated for 30 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 33190 nM (pChEMBL 4.480000019073486)
Descriptors: MW 172.18, ALogP 0.5, HBA 4, HBD 0, PSA 52.6, QED 0.54
Compound (SMILES): COCc1nnc(N2CCN(Cc3ccc(F)cc3Cl)CC2)n1-c1ccc(OC)nc1
InChIKey: YJLWKCKMMHYJGA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 446.91, ALogP 2.93, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@H](c2ccccc2)C(F)(F)F)CC1
InChIKey: SDMFBTDIGSJXGD-ZWKOTPCHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.41, ALogP 3.66, HBA 3, HBD 2, PSA 64.92, QED 0.76
Compound (SMILES): O=C(CCCCCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1
InChIKey: ZBSNKMXWTMTTIP-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 397.91, ALogP 4.88, HBA 4, HBD 3, PSA 74.25, QED 0.45
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccccc4)ccc3s1)CCNC2
InChIKey: HPDRJFWCKGYMDA-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 476.67, ALogP 5.66, HBA 6, HBD 3, PSA 66.05, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](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](CCC(N)=O)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](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HXZBCIBTOVQQKQ-YGOBJZQWSA-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 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 4138.64
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccncc2)n(C)c1=O
InChIKey: CHDFWMROKFLVMQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.39, ALogP 0.28, HBA 8, HBD 0, PSA 77.95, QED 0.68
Compound (SMILES): CC(C)(C)C#Cc1cc(N(CC(=O)N2CCOCC2)C(=O)[C@H]2CC[C@H](C)CC2)c(C(=O)O)s1
InChIKey: CJMUCUZDSIJPFR-IYARVYRRSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.62, ALogP 3.86, HBA 5, HBD 1, PSA 87.15, QED 0.66
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)C)sc1-c1csc(NCCO)n1
InChIKey: JCRJFYZSIFGDIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 340.47, ALogP 2.96, HBA 7, HBD 3, PSA 87.14, QED 0.78
Compound (SMILES): S=C(NNc1c2c(nc3ccccc13)CCCC2)Nc1ccccc1
InChIKey: ACCSWVGAMRADDI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 348.48, ALogP 4.43, HBA 3, HBD 3, PSA 48.98, QED 0.48
Compound (SMILES): NCc1cc2cc(Br)ccc2s1
InChIKey: XVLAKZFSRONVJW-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 242.14, ALogP 3.12, HBA 2, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1cc(O)cc(O)c1
InChIKey: ZVLZYCGCNQAYOK-INIZCTEOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 50520 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.42, ALogP 2.3, HBA 6, HBD 3, PSA 95.86, QED 0.66
Compound (SMILES): CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
InChIKey: OZFFKOSQNBBYCA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: GPCRScan assay: inhibition of D1
Measurement: Ki = 634.31 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.54, ALogP 5.45, HBA 5, HBD 2, PSA 108.6, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1ccc(O)c(O)c1)C2=O
InChIKey: HUORGEYYHSLBSG-WUXMJOGZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membranes by radioligand competition assay
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 282.3, ALogP 2.93, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccccc3)CC2)nc2c(sc3ccccc32)c1=O
InChIKey: PMVUYMPMCIMQBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 433.58, ALogP 3.47, HBA 7, HBD 1, PSA 67.39, QED 0.37
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: ZKUFYLCMTVQNDM-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 465.76, ALogP 5.68, HBA 3, HBD 2, PSA 71.19, QED 0.35
Compound (SMILES): O=c1cc(CN2CCCCC2)occ1O
InChIKey: YXENHQISOGPMNY-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 209.24, ALogP 1.33, HBA 4, HBD 1, PSA 53.68, QED 0.8
Compound (SMILES): O=C(CCCCNCc1ccc(O)c2ncccc12)Nc1ccccc1
InChIKey: KPZOFDQMVMCUIC-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 349.43, ALogP 3.84, HBA 4, HBD 3, PSA 74.25, QED 0.54
Compound (SMILES): Cc1nc2sc3c(c2c(C)c1Br)NC(c1ccc(O)c(O)c1)NC3=O
InChIKey: HENQWNTYUAVIOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 420.29, ALogP 3.94, HBA 6, HBD 4, PSA 94.48, QED 0.45
Compound (SMILES): CN1CC/C=C/[C@H](OCCN2CCS(=O)(=O)CC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIKey: OLVQLZVSIOEDLW-BUSDNRDASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 862.51, ALogP 2.87, HBA 11, HBD 2, PSA 166.1, QED 0.39
Compound (SMILES): Cc1c(C(=O)NCC(O)CN2CCc3ccccc3C2)sc2c1CN(C(=O)c1ccc(N(C)C)cc1)CC2
InChIKey: YHSYPORTTFBEAZ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 532.71, ALogP 3.47, HBA 6, HBD 2, PSA 76.12, QED 0.49
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1NC(=O)CCN(C)C
InChIKey: MDFCEIJITSVGGO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 498.68, ALogP 2.18, HBA 9, HBD 2, PSA 89.1, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2c(F)cnc3cc(C(C)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: MVEBBEXZWIZJSW-HIFRSBDPSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 526.49, ALogP 4.6, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): N#Cc1cc(-c2ncc(C(=O)O)c(=O)[nH]2)ccc1OCc1ccc(F)cc1
InChIKey: TWLKDTFFYVTVGI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 365.32, ALogP 2.72, HBA 5, HBD 2, PSA 116.07, QED 0.72
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F)c1ccsc1C(=O)O
InChIKey: VNDUHYWEWRRBFJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 479.33, ALogP 5.82, HBA 4, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): NCCc1nc2ccccc2[nH]1
InChIKey: GJEPMYMUORZPMP-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 161.21, ALogP 1.06, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2cc[nH]c2c1
InChIKey: WRWOBALGXVDABF-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 280.33, ALogP 3.49, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(S(=O)(=O)O)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: DZYZONWMNGRQTN-JWQCQUIFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 563.67, ALogP 3.63, HBA 7, HBD 4, PSA 162.34, QED 0.06
Compound (SMILES): CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(O)c1
InChIKey: ONDQNYUFBVJMQS-QGZVFWFLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 4.73, HBA 6, HBD 3, PSA 95.34, QED 0.4
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(Cc2ncn[nH]2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: AUGLMSYPTUYVMS-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 495.55, ALogP 5.28, HBA 6, HBD 2, PSA 104.62, QED 0.34
Compound (SMILES): CCN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: HAPVZCXQRBJXGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 463.56, ALogP 2.85, HBA 6, HBD 2, PSA 118.28, QED 0.58
Compound (SMILES): COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4ccc(F)cc4)s3)cc2)o1
InChIKey: JSMWVAKBSNHGJP-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase pre-incubated for 30 mins before p-nitrophenyl-beta-D-glucuronide substrate addition by spectrophotometry
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 446.46, ALogP 5.44, HBA 8, HBD 1, PSA 94.16, QED 0.38
Compound (SMILES): CCC1(CC)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCOCC4)[nH]3)cc2Oc2cc3ccc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3cc21
InChIKey: RDPYORRNCUPPGH-RPJSXHHRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b assessed as decrease in viral replication
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 943.16, ALogP 8.93, HBA 11, HBD 4, PSA 185.26, QED 0.09
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCn3nnnc3-c3ccc(Cl)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: KSEYIIAOCNNENN-DFQHHHAXSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 76400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 663.35, ALogP 8.56, HBA 7, HBD 1, PSA 90.13, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(N[C@H]3CC[C@H](O)CC3)c(Cl)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: FAIUMAZJHFKVER-OKULZBKHSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 557.14, ALogP 3.21, HBA 9, HBD 4, PSA 122.88, QED 0.41
Compound (SMILES): CC(O)COC(C)Cn1cc(-c2cccc(C(N)=S)c2)c2ccccc21
InChIKey: ABAQNXPLLZCQAL-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 368.5, ALogP 3.73, HBA 4, HBD 2, PSA 60.41, QED 0.62
Compound (SMILES): Fc1cc(Br)cc2c1C1=NCCN1C(=S)S2
InChIKey: VVPDIYAALCJMRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 317.21, ALogP 3.04, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: NTIZGDHSFSQLNE-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 543, ALogP 7.55, HBA 5, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): O=C(NO)c1ccc(Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: ZDZCBKYMNKPPMJ-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.3, ALogP 2.53, HBA 6, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): O=C(CCNCc1cn[nH]c1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: NPWWYQNIQIDIPH-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 438.58, ALogP 3.51, HBA 7, HBD 4, PSA 94.73, QED 0.33
Compound (SMILES): COc1ccccc1-c1cccc(N2CCN([C@@H]3CCN(C#N)C3)S2(=O)=O)c1
InChIKey: OYOQYOBRDLWUEU-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 398.49, ALogP 2.28, HBA 5, HBD 0, PSA 76.88, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2F)c2ccc(C(=O)NO)cc2)cc1
InChIKey: TXCJNVXVQOZCMY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 689.7, ALogP 6.82, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCCC6)[nH]5)ccc4c3)cc2[nH]1)C1CCCC1
InChIKey: RPQHRRZYFKAUAT-YKKXUYLKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 830, ALogP 8.07, HBA 8, HBD 5, PSA 186.67, QED 0.09
Compound (SMILES): NC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: DLEUANUZDIUIBV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 469.42, ALogP 5.35, HBA 3, HBD 1, PSA 60.16, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cccnc2)s1
InChIKey: ABHPPZAWNFVROC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 329.81, ALogP 5.11, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: ZRNDQPGIVUTEMN-WLHGVMLRSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 536.73, ALogP 3, HBA 9, HBD 3, PSA 111.88, QED 0.47