lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(Cl)cc4Cl)cc3F)c2cc1OC
InChIKey: DXFSGDMGIADCPE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 44.78 nM (pChEMBL 7.349999904632568)
Descriptors: MW 580.42, ALogP 6.14, HBA 7, HBD 2, PSA 115.85, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2cc(F)cc(F)c2)cc1
InChIKey: UFEXLJCEZMUACH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 584.02, ALogP 5.99, HBA 4, HBD 3, PSA 111.73, QED 0.2
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n2C)c(F)c1F
InChIKey: JFGZDWARHPHKNF-GOSISDBHSA-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 508.54, ALogP 2.95, HBA 7, HBD 2, PSA 114.7, QED 0.45
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCCC1C
InChIKey: KPDCSCSFKMZWJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 647.69, ALogP 7.64, HBA 7, HBD 1, PSA 89.99, QED 0.13
Compound (SMILES): Cc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)nn1
InChIKey: XTFFCEJAOTYNBL-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 20550 nM (pChEMBL 4.690000057220459)
Descriptors: MW 407.5, ALogP 2.38, HBA 7, HBD 3, PSA 108.48, QED 0.39
Compound (SMILES): Cc1c2c(c(C)n1-c1cccc(Cl)c1)C(=O)N(CN1CCN(c3ccccc3)CC1)C2=O
InChIKey: OAWOFNYKHPAPJB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 448.95, ALogP 4.12, HBA 5, HBD 0, PSA 48.79, QED 0.56
Compound (SMILES): C[C@@H]1CC2(CCN(c3nc(N)c(Sc4cccnc4C(F)(F)F)c(=O)n3C)CC2)[C@H](N)[C@H]1F
InChIKey: UFFOHMITCZLLOC-OSAQELSMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphorylation after 2 hrs by SureFire p-ERK assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.54, ALogP 3.22, HBA 8, HBD 2, PSA 103.06, QED 0.64
Compound (SMILES): C[C@@H](Oc1cc(-c2ccn(Cc3ccccc3)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: APPXGMLAUWCONV-OAHLLOKOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated with enzyme and substrate for 5 mins followed by ATP addition followed by further incubation for 30 mins by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.36, ALogP 6.13, HBA 5, HBD 1, PSA 70.14, QED 0.33
Compound (SMILES): CC(Nc1nc(Cl)nc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1
InChIKey: PNLCPKQJASLOPM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 453.92, ALogP 3.75, HBA 7, HBD 2, PSA 116.23, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCO[N+](=O)[O-])=C(c2ccccc2)c2ccccc2)cc1
InChIKey: SKSWQUFJUVCDPQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human full-length ERalpha expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.52, ALogP 5.04, HBA 5, HBD 0, PSA 86.51, QED 0.2
Compound (SMILES): NCc1cc(Oc2ccc3cc[nH]c3c2)ncn1
InChIKey: BRHQSJMMEIOBJH-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 240.27, ALogP 2.21, HBA 4, HBD 2, PSA 76.82, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ONIJRTOENNPBIQ-AQUVTFJZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 562.72, ALogP 2.51, HBA 6, HBD 6, PSA 169.67, QED 0.13
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)N[C@]2(O)C[C@@]2(C)O[C@@H]2CC[C@@]2(C)O[C@H]12
InChIKey: XFPKBESLGWGFJQ-DSUMSCBMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in HUVEC assessed as inhibition of VEGF-induced tube formation incubated for 8 hrs by inverted microscopic method
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 377.44, ALogP 1.5, HBA 6, HBD 2, PSA 100.69, QED 0.43
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C\C=C\c2ccco2)C1=O
InChIKey: GWKNZVWFQKSEKO-PGACXJNKSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.33, ALogP 2.43, HBA 6, HBD 0, PSA 76.82, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N4CCCCC4)cc3)ncc2F)c1
InChIKey: AKXKVXKPTSHWKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 552.7, ALogP 6.11, HBA 8, HBD 3, PSA 91.41, QED 0.16
Compound (SMILES): COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)NC(C)(C)C)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1
InChIKey: QRHLGEHZPDSLFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 661.14, ALogP 6.13, HBA 8, HBD 3, PSA 134.89, QED 0.2
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Cl)cc12
InChIKey: TXEPPTZQOZBMOB-IZZDOVSWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wildtype FLT3 (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.89, ALogP 4.96, HBA 4, HBD 1, PSA 41.05, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CNc3cccc(C(F)(F)F)c3)nn2)[C@H]1NC(C)=O
InChIKey: RBHDTEXDQNNWCV-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 509.53, ALogP 3.94, HBA 7, HBD 3, PSA 118.37, QED 0.44
Compound (SMILES): CC(C)N1CCC(Nc2nc(C3CCCCC3)nc3cc(CCCN(C)C)c(Cl)cc23)CC1
InChIKey: KCGODHPPITZISL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 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 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 472.12, ALogP 6.11, HBA 5, HBD 1, PSA 44.29, QED 0.5
Compound (SMILES): CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1ccccc1
InChIKey: ARVDCQCSZGUSGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK2 JH1 catalytic domain (835 to 1132 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 363.47, ALogP 3.59, HBA 6, HBD 2, PSA 77.99, QED 0.72
Compound (SMILES): Cc1c(C(=O)CC#N)oc2ccccc12
InChIKey: QXFTUONBSLPBFE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 199.21, ALogP 2.84, HBA 3, HBD 0, PSA 54, QED 0.7
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5cccc(F)c5)nn34)cc2s1
InChIKey: FYGIZDILNJTZSB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.65, ALogP 4.15, HBA 10, HBD 2, PSA 109.57, QED 0.31
Compound (SMILES): N=C1NC(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1
InChIKey: JWRGIVHRSKLDID-KPKJPENVSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 304.76, ALogP 3.74, HBA 4, HBD 2, PSA 66.09, QED 0.83
Compound (SMILES): COc1cc(OCc2ccccc2Cl)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: GSPQIWJUVCWYFI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 441.9, ALogP 5.45, HBA 8, HBD 0, PSA 71.02, QED 0.35
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)N(C)C)ncn1-2
InChIKey: LNPOWXXHIUMIKI-CQSZACIVSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABA-A alpha1 (unknown origin)
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 386.43, ALogP 3.61, HBA 4, HBD 0, PSA 50.49, QED 0.63
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CN(C(=O)OC(C)(C)C)C3)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: XWXOKZVJYOHGHC-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.53, ALogP 1.98, HBA 7, HBD 1, PSA 113.42, QED 0.74
Compound (SMILES): c1cncc(-c2cn3c(-c4ccsc4)cnc3cn2)c1
InChIKey: YSVGHQDNPJZONP-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 = 4336 nM (pChEMBL 5.360000133514404)
Descriptors: MW 278.34, ALogP 3.52, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4cc(F)ccc42)CSCC3)cc1
InChIKey: LOFPHNPTVBYXBB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using fluorogenic HDAC substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 356.42, ALogP 3.74, HBA 4, HBD 2, PSA 54.26, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: AWCUCHCEYWBGCL-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 535.51, ALogP 1.68, HBA 8, HBD 1, PSA 125.67, QED 0.42
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nc(F)cc4ccccc34)CC2)c2ccccc2o1
InChIKey: FUEFNIKXLZAKGZ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 432.5, ALogP 4.1, HBA 6, HBD 1, PSA 61.61, QED 0.28
Compound (SMILES): C=CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIKey: GYFXWBJQCMGYGF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 633.18, ALogP 5.81, HBA 9, HBD 4, PSA 131.59, QED 0.17
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)[C@H](CCC(=O)O)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](C)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)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=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: SBBNEJNMNXNBOP-APQCAMRBSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.329 nM (pChEMBL 9.479999542236328)
Descriptors: MW 3664.17
Compound (SMILES): O=C(O)c1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: FYTVXZXEDJKUQB-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 537.01, ALogP 6.66, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1
InChIKey: PKDJLTCAEOAICS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 504.96, ALogP 2.4, HBA 9, HBD 4, PSA 164.46, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC[C@H](CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: RFJKXMYYSBQHTF-GKJRDBQOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells co-expressing NF-kappaB-SEAP reporter gene measured after 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1.162 nM (pChEMBL 8.9399995803833)
Descriptors: MW 2400.25
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(F)c3F)sc2n1
InChIKey: HKHBEUOBIAVTFZ-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 6.699999809265137)
Descriptors: MW 431.51, ALogP 2.85, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): Clc1cccc(CC2(COc3cncc(Br)c3)CCCNC2)c1
InChIKey: RXGBULCCROTTCB-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 22.23 nM (pChEMBL 7.650000095367432)
Descriptors: MW 395.73, ALogP 4.49, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1ccccc1F
InChIKey: LHGVJRHDSDIJCF-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 294.31, ALogP 1.45, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C(/C)c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: DWPFUPITQDISNV-HAHDFKILSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 459.46, ALogP 5.37, HBA 6, HBD 1, PSA 126.25, QED 0.31
Compound (SMILES): Cc1cc(C(=N)N)ccc1NC(=O)c1ccccc1O.O=CO
InChIKey: IQEMBYGIMDOWKH-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human FLAG-tagged KLK5 expressed in baculovirus infected sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4ccccc4Cl)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KVWPTHWYNUVWGR-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 491.96, ALogP 3.49, HBA 8, HBD 1, PSA 101.18, QED 0.42
Compound (SMILES): CCN(C)C(=O)[C@@H](C)Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: JNQGAYSHKJDZCY-SNVBAGLBSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 332.41, ALogP 1.51, HBA 6, HBD 2, PSA 95.91, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: FZYCFIQVUWSILG-VYTUHSGFSA-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 = 43.23 nM (pChEMBL 7.360000133514404)
Descriptors: MW 2402.79
Compound (SMILES): COc1cnc(-c2ccccc2)nc1NC(C)C
InChIKey: WRDVIGYXWSKIDE-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 243.31, ALogP 2.97, HBA 4, HBD 1, PSA 47.04, QED 0.9
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)[nH]c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12
InChIKey: UQCDRIICSOGSLJ-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.21, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): O=C(Cc1ccc(Oc2nc3cc(F)ccc3s2)cc1F)NCCc1ccc(F)cc1
InChIKey: NXZPSJPTZRRXRZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of full length human soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluorescent PHOME as substrate preincubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.46, ALogP 5.41, HBA 4, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3CCN(C)CC3)cc21
InChIKey: FGMRSEMLPBYPIK-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.6, ALogP 4.16, HBA 5, HBD 2, PSA 70.39, QED 0.45
Compound (SMILES): O=[N+]([O-])CC(c1cccnc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QMYMQVWCVKOWEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 4.64, HBA 3, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): CN(CCc1ccccc1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: ABGLNIBKKUQOIN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 340.43, ALogP 4.37, HBA 4, HBD 0, PSA 41.91, QED 0.54
Compound (SMILES): CCCCCc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1-c1ccccc1
InChIKey: HZFYQXWQINHBPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 518.57 nM (pChEMBL 6.289999961853027)
Descriptors: MW 465.66, ALogP 7.09, HBA 4, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): O=C1CN(C(=O)COc2cccc3ccccc23)c2ccccc2N1
InChIKey: UJCUFHQFOXHPGL-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 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 332.36, ALogP 3.2, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): COc1ccc2cc(CCS(C)(=O)=O)ccc2c1
InChIKey: VFHNOGASOLDMOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.35, ALogP 2.44, HBA 3, HBD 0, PSA 43.37, QED 0.85
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: NYVBCXDVWVZUQX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 569.62, ALogP 9.14, HBA 3, HBD 0, PSA 36.69, QED 0.2
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2ccccc2)c1
InChIKey: WOLZUUPSUACOGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.38, ALogP 2.18, HBA 4, HBD 0, PSA 51.66, QED 0.54
Compound (SMILES): CC(C)(C)Cc1cc(-c2onc([C@@H](CCC(=O)[O-])CC(=O)Nc3ccc(Cl)cc3Cl)c2C2CC2)no1.[Na+]
InChIKey: YEQSGBJZMBCONP-RSAXXLAASA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 534.44, ALogP 7.08, HBA 6, HBD 2, PSA 118.46, QED 0.29
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccccc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: PGMXAQKGYYWMFS-VTZWOUEESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 670.76, ALogP 4.04, HBA 10, HBD 1, PSA 154.61, QED 0.21
Compound (SMILES): Cc1c(C(=O)N2CCN3CCC[C@@]3(C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NCAVDHWKCPNEAY-IBGZPJMESA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.44, ALogP 0.83, HBA 7, HBD 1, PSA 91.53, QED 0.71
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccc(O)c(C(F)(F)F)c2)cc1
InChIKey: REXXXBZPNYDIJX-FNORWQNLSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.27, ALogP 4.18, HBA 3, HBD 1, PSA 61.09, QED 0.68
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCOCC4)c4ncnc(N)c34)ccc2c1
InChIKey: XQDXYVGJQQZZRG-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.49, ALogP 4.05, HBA 7, HBD 1, PSA 88.08, QED 0.54
Compound (SMILES): CNC[C@H]1C[C@]1(F)c1ccccc1.Cl
InChIKey: NJAYXMBERKCZQC-DHXVBOOMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human unedited 5HT2C receptor isoform INI expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 179.24, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)CC1
InChIKey: BDQZMELLNUCBHQ-HKBQPEDESA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 629.75, ALogP 5.76, HBA 7, HBD 2, PSA 123.27, QED 0.26
Compound (SMILES): Cn1cc(-c2cccc(N3CCCN([C@@H]4CCN(C#N)C4)S3(=O)=O)c2)cn1
InChIKey: KLIANHDZGFYCCC-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 386.48, ALogP 1.4, HBA 6, HBD 0, PSA 85.47, QED 0.74
Compound (SMILES): CC(C)(CC(c1ccc(F)cc1)c1ccc(F)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: PBWAFYKWWMLLGW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 0.07586 nM (pChEMBL 10.119999885559082)
Descriptors: MW 478.54, ALogP 5.14, HBA 4, HBD 4, PSA 85.35, QED 0.28
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)cc3n2)cc1Cl
InChIKey: TVYCSTYXUUXKQD-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 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 479.99, ALogP 2.6, HBA 7, HBD 0, PSA 79.62, QED 0.54
Compound (SMILES): Cc1cc(O)c(-c2ccc(C3(CN)CC3)cc2)c2c1[nH]c(=O)c1c(O)cccc12
InChIKey: CHSUNMGWJYCGOA-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 1505 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.45, ALogP 4.06, HBA 4, HBD 4, PSA 99.34, QED 0.4
Compound (SMILES): N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)n3)cc2)CCOCC1
InChIKey: RHWUMGXABWUEDW-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 425.49, ALogP 3.25, HBA 6, HBD 2, PSA 113.92, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2ccccc2F)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: HZZOJHGDYQIGGL-UKOKCHKQSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 689.84, ALogP 3.36, HBA 9, HBD 5, PSA 196.67, QED 0.07
Compound (SMILES): COc1ccc(-c2nc(N)c3nc(-c4ccccc4)sc3n2)cc1
InChIKey: PVUAHOZQHJZVSR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced increase in cAMP accumulation preincubated for 10 mins followed by NECA addition by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.4, ALogP 4.01, HBA 6, HBD 1, PSA 73.92, QED 0.61
Compound (SMILES): CCOc1cccc2cc(-c3cc(OC)c(OC)c(OC)c3)c(=O)oc12
InChIKey: NRVCXNQZPYRPDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 356.37, ALogP 3.88, HBA 6, HBD 0, PSA 67.13, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Br)c2)n(C)c1=O
InChIKey: GDXNESQVHGSDFC-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 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 404.27, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: HZRJHVDNTDBTOZ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.59, ALogP 4.38, HBA 8, HBD 2, PSA 106.17, QED 0.35
Compound (SMILES): N#CC1(c2ccc(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCCCC1
InChIKey: NJDVFBPUGNOISW-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 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.34, ALogP 4.39, HBA 5, HBD 3, PSA 110.42, QED 0.6
Compound (SMILES): CCn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)N[C@@H]3CCC(=O)N(C)C3)cc21
InChIKey: NBVMCYBWVIZJRD-LJQANCHMSA-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 518.56, ALogP 3.97, HBA 5, HBD 2, PSA 87.46, QED 0.4
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: FFYLSLMDLCQSRS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 380.38, ALogP 2.56, HBA 6, HBD 4, PSA 122.03, QED 0.52
Compound (SMILES): C[C@H](C[C@H]1CCN(C)C1=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DKYFGEOHRZFPOU-KQOPCUSDSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62755
Assay: Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to 18 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.65, ALogP 5.43, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): Cc1oc(C)c(-c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc3ccc(F)cc3F)c2)c1C(=O)O
InChIKey: FIUVMYMVRGDFGH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 513.59, ALogP 7.3, HBA 4, HBD 3, PSA 94.81, QED 0.28
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@@H](N4CCCCC4)[C@@H](C)C3)cnc12
InChIKey: CMQWXPKMVHCRIK-AQOAWAETSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 487.48, ALogP 5.75, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): N#Cc1ccc(N2CCC(N3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)CC2)cc1
InChIKey: CIOJAPDJRIHTLV-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.69, ALogP 5.47, HBA 4, HBD 1, PSA 42.3, QED 0.65
Compound (SMILES): COc1ccc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(C(=O)NO)cc3)c2c1
InChIKey: SQBBNABXOTUYRL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 445.48, ALogP 2.58, HBA 7, HBD 2, PSA 102.56, QED 0.34
Compound (SMILES): COCCn1c(=O)n(CCc2cccnc2)c(=O)c2c(C)csc21
InChIKey: YOCSNWMASOZIAW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.42, ALogP 1.82, HBA 7, HBD 0, PSA 66.12, QED 0.68
Compound (SMILES): CC(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CS)C(N)=O)[C@H](C)O
InChIKey: JGFFMCMIGQGCRX-YYCXNVJJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1571.76
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(F)cc23)[nH]1
InChIKey: TUEMKIYKYXEZDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 4.06, HBA 5, HBD 2, PSA 96.85, QED 0.5
Compound (SMILES): O=C(CO)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: GCRVRICKJRRVEG-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 using H-Gly-Pro-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.35, ALogP 1.17, HBA 6, HBD 2, PSA 100.35, QED 0.49
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)nc1n2CCCN1Cc1cccc2ccccc12
InChIKey: ZLEJXTGKZKCNMN-JOCHJYFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 481.6, ALogP 3.11, HBA 8, HBD 1, PSA 85.21, QED 0.45
Compound (SMILES): COc1cc(N2CCN(CCCCCOc3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)CC2)cc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2
InChIKey: ZWKUCDGDWCSXJF-LOUBNBRRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 742.92, ALogP 6.4, HBA 8, HBD 2, PSA 111.65, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1ccc(Cl)cc1)N=C2c1ccccc1
InChIKey: FZYRRVJJFBUIHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins
Measurement: IC50 = 20460 nM (pChEMBL 4.690000057220459)
Descriptors: MW 474.99, ALogP 6.07, HBA 4, HBD 1, PSA 59.92, QED 0.47
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CCP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: WCVSWDIGMLXOEO-PEBGCTIMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.22, ALogP -2.46, HBA 9, HBD 6, PSA 208.61, QED 0.26
Compound (SMILES): CC(C)(C#N)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: CRBPNYKHFXDNRW-WKILWMFISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1-JH1/JH2 domain (574 to 1154 residues) (unknown origin) pre-incubated before NH2-KGGEEEEYFELVKK-CO2 substrate addition and measured after 90 mins by MS analysis
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 417.52, ALogP 3.77, HBA 6, HBD 2, PSA 123.18, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cccc(C(C)C)c2)cc1
InChIKey: XUEKNKSFBFWPFA-QHCPKHFHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 530.69, ALogP 2.62, HBA 5, HBD 4, PSA 133.47, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(Sc2ccccc2)c2ccccc2)cc1
InChIKey: KTMXZVZXSJIZEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 405.44, ALogP 4.02, HBA 5, HBD 1, PSA 86.46, QED 0.63
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N[C@@H]3CCC[C@@H](O)C3)cc21
InChIKey: GELVMWSKEXREHM-DNQXCXABSA-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 469.59, ALogP 4.37, HBA 5, HBD 3, PSA 87.38, QED 0.39