lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cc(F)ccc1F)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: NNILDFOCYWJGBB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 429.78, ALogP 4.68, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H]([C@@H](C)O)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: DBDRKVDUXHMVFB-OUQQWPLESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 589.87, ALogP 4.4, HBA 4, HBD 4, PSA 92.92, QED 0.32
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CCc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: AIIFSCQSZOCUOU-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.66, ALogP 5.52, HBA 5, HBD 1, PSA 89.9, QED 0.33
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)o2)c1
InChIKey: RNOAGWHKHAENJF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 467.29, ALogP 4.08, HBA 6, HBD 1, PSA 77.25, QED 0.44
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(F)c3)CC2)N1
InChIKey: LILCEGXKFFVNSH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 334.35, ALogP 0.46, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(Cc4cc5nc(-c6cnc(N)nc6)nc(N6CCOCC6)c5o4)CC3)oc12
InChIKey: UPTYBPOYVNYQMT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 583.61, ALogP 1.9, HBA 12, HBD 2, PSA 182.97, QED 0.3
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: WCFBNVGQXVMWGW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)ccc1O
InChIKey: QGFULWWYVZUOTH-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 15430 nM (pChEMBL 4.809999942779541)
Descriptors: MW 386.88, ALogP 3.41, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1
InChIKey: YURBRIGTAFPRRS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.81, ALogP 4.58, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)n2c3ccc(-c4cccc(C(=N)N)c4)cc3c3cc(-c4cccc(C(=N)N)c4)ccc32)cc1
InChIKey: KNESFUKPCCONQT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 573.68, ALogP 5.94, HBA 6, HBD 4, PSA 148.04, QED 0.14
Compound (SMILES): Cc1c(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)cccc1-c1nn(C)c(=O)o1
InChIKey: ZKAHFFVNALZECX-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.4, ALogP 4.55, HBA 5, HBD 1, PSA 77.13, QED 0.52
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCCF)cc2F)N1CC(F)(F)CO
InChIKey: ZEDYCDTXWMJXCS-PUAOIOHZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 511.54, ALogP 4.74, HBA 4, HBD 3, PSA 60.52, QED 0.26
Compound (SMILES): CC(C)OCc1nc(C(C)NC(=O)C(C)Sc2ccnc3cc(Cl)ccc23)no1
InChIKey: IWBRPFYJHDLFFT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.95, ALogP 4.55, HBA 7, HBD 1, PSA 90.14, QED 0.52
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)Cc2nnco2)nn1C1CCCC1
InChIKey: FWFOGXHEHZPKPX-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 522.65, ALogP 4.28, HBA 9, HBD 1, PSA 107.54, QED 0.4
Compound (SMILES): CN(C)CCCN(C)CCCOc1ccc(-c2nc3ccc(OCCCN(C)CCCN(C)C)cc3o2)cc1
InChIKey: PTRIAWCQSFEARF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 539.77, ALogP 4.8, HBA 8, HBD 0, PSA 57.45, QED 0.2
Compound (SMILES): COc1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c2c1
InChIKey: ZQKJYEGULARCAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.41, ALogP 6.09, HBA 5, HBD 2, PSA 85.37, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: WGEGGNWSQCZNPW-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 385.81, ALogP 5.47, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): Cc1cc(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JOPXSIHKYQLDFY-DAIKJZOUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 341.41, ALogP 4.27, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: YEVZILDZTUEBRX-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 457.66, ALogP 6.78, HBA 4, HBD 1, PSA 47.04, QED 0.46
Compound (SMILES): CNC(=O)c1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIKey: FJBYBCBDRWOCQH-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.82, ALogP 2.06, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): Cl.Cn1nccc1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIKey: FUESNOYBNRCUNO-OWRLQCHVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 448.88, ALogP 4.03, HBA 4, HBD 2, PSA 58.95, QED 0.63
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccc(C(N)=O)cc3)cc2F)c1
InChIKey: NZWYXJWRRAUUNH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.45, ALogP 4.51, HBA 5, HBD 3, PSA 116.03, QED 0.34
Compound (SMILES): COC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(c(C)cc(O)c2C(=O)OC)O1
InChIKey: IBZPVNMDXKHJSJ-XIVJJAKOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.66, ALogP 6.92, HBA 6, HBD 1, PSA 82.06, QED 0.2
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2Cc2ccccc2)c1OCc1ccccc1
InChIKey: QZNVCRYUPLFRHD-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 493.05, ALogP 5.88, HBA 4, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: AGOMRKDKPHWGMJ-VABKMULXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic subunit by fluorometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 644.88, ALogP 0.88, HBA 8, HBD 10, PSA 241.62, QED 0.03
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3cc4cc(Br)ccc4o3)cc2)c1C
InChIKey: WLOZFYFFDHJLDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 505.35, ALogP 5.24, HBA 6, HBD 3, PSA 126.47, QED 0.34
Compound (SMILES): COC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: IISWHZMRRJGSCR-UIOOFZCWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 645.67, ALogP 0.82, HBA 10, HBD 3, PSA 190.17, QED 0.17
Compound (SMILES): C[C@@H]1C[C@@H](CCCB(O)O)[C@@H](C(=O)O)N1
InChIKey: QYJNNXKXXHBTON-PRJMDXOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 215.06
Compound (SMILES): CCOc1cc(F)cnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNCC[C@H]3F)cn2)c1
InChIKey: XZBQFIHUGFHQGB-QZTJIDSGSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of DGAT2 in human hepatocytes using [14C]-glycerol as substrate preincubated for 15 mins followed by substrate addition and measured after 3 hrs by thin layer chromatography
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 456.45, ALogP 2.69, HBA 8, HBD 2, PSA 111.15, QED 0.56
Compound (SMILES): O=C(C[C@H]1CC[C@@H](Oc2ccnc3ccccc23)CC1)Nc1ccc(Cl)cc1
InChIKey: CEFZUMMXCKZZDF-UWUNEBHHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expressed in Escherichia coli using tryptophan as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by RFMS assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 394.9, ALogP 5.85, HBA 3, HBD 1, PSA 51.22, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(S(C)(=O)=O)CC4)c3)ncc2C)s1
InChIKey: BSUDUKKQFRGZBK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.63, ALogP 3.08, HBA 9, HBD 2, PSA 103.35, QED 0.56
Compound (SMILES): COCCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OCCOC
InChIKey: TZZGDATUWBDUBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 390.41, ALogP -0.51, HBA 9, HBD 2, PSA 143.25, QED 0.29
Compound (SMILES): COc1cc(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c(Cl)c(OC)c1Cl
InChIKey: RWCAQQLPZYSTLH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 407.26, ALogP 4.46, HBA 4, HBD 1, PSA 70.69, QED 0.7
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4cc(F)c(F)c(OC)c4)[C@@]2(C)C3)cc1
InChIKey: XASPQXYKXFSVPK-MYKRZTLLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 480.56, ALogP 5.82, HBA 5, HBD 1, PSA 56.51, QED 0.5
Compound (SMILES): CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)N4CC(OC)C4)C3)ncnc21
InChIKey: YTYSIVBLSXQKNP-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: The PI3-Kinase biochemical assay was optimized using the HTRF kit provided by Upstate (Millipore). The assay kit contains six reagents: 1) 4× Reaction Buffer; 2) native PIP2 (substrate); 3) Stop (EDTA); 4) Detection Mix A (Streptavidin-APC); 5) Detection Mix B (Eu-labeled Anti-GST plus GST-tagged PH-domain); 6) Detection Mix C. In addition, the following items were obtained or purchased; PI3Kinase (alpha 14-602, beta 14-603, gamma 14-558 and delta 14-604 from Upstate; Millipore), dithiothreitol (Sigma, D-5545), Adenosine-5′ triphosphate (InVitrogen, Cat#AS001A), native PIP3 (PI(3,4,5)P3, diC8, H+, CELLSIGNALS, INC. Cat #907) DMSO (Sigma, 472301).PI3Kinase Reaction Buffer is prepared by dilution the stock 1:4 with de-ionized water. DTT, PIP2 and Biotin-PIP3 were added to 1536 assay plate at a final concentration of 5 mM, 5 mM and 25 nM on the day of use. Enzyme addition and compound pre-incubation are initiated by the addition of 1.25 ul of PI3K (at twice its final concentration) in the 1× reaction buffer to all wells using a BioRaptor. Plates are incubated at room temperature for 15 minutes. Reactions are initiated by addition of 1.25 ul of 2× substrate solution (PIP2 and ATP in 1× reaction buffer) using BioRaptor. Plates are incubated in humidified chamber at room temperature for one hour. Reactions are quenched by addition of 0.625 uL of stop solution to all wells using the BioRaptor. The quenched reactions are then processed to detect product formation by adding 0.625 uL of Detection Solution to all wells using the BioRaptor (Detection mix C, Detection Mix A, and Detection Mix B combined together in an 18:1:1 ratio prepared 2 hours prior to use). Following a one hour incubation in the dark, the HTRF signal is measured on the Envision plate reader set for 330 nm excitation and dual emission detection at 620 nM (Eu) and 665 nM (APC).
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 491.47, ALogP 2.83, HBA 8, HBD 0, PSA 98.5, QED 0.54
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)cc1F
InChIKey: DJPHRZXPYUUIAD-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.85, ALogP 4.53, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC/C=C/COc3cccc2c3)cc1OC
InChIKey: NDUCBUBAJQQVOX-YBMMQTEXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 727.9, ALogP 8.01, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2ccc(O)c(C)c2)cc1
InChIKey: GGIXQMMATOKHLO-ONNFQVAWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 284.38, ALogP 4.32, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H]1CCCNC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FACWTLYMDWLMTA-UCGXPXSYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 532.71, ALogP 2.61, HBA 7, HBD 4, PSA 133.99, QED 0.31
Compound (SMILES): NCCCc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: UWFXDVAJDUWINO-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 466.46, ALogP 5.21, HBA 5, HBD 2, PSA 94.03, QED 0.39
Compound (SMILES): O=C(O)Cc1coc2cc(-c3cccc(O)c3)ccc12
InChIKey: XUCUILUOVPQPND-UHFFFAOYSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to 15N-labelled Escherichia coli DsbA measured by 1H-15N HSQC NMR spectroscopy
Measurement: Kd = 830000 nM (pChEMBL 3.0799999237060547)
Descriptors: MW 268.27, ALogP 3.43, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccccc1O)c1ccccc1-2
InChIKey: PEYKRJBXACUOOB-WOJGMQOQSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of Bak BH3 domain peptide from human Bax by competitive fluorescence polarization assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 315.33, ALogP 4.87, HBA 3, HBD 1, PSA 63.37, QED 0.42
Compound (SMILES): COc1ccc(-c2nc3cc(-c4c(C)noc4C)ccn3c2NCC(=O)OC(C)(C)C)cc1
InChIKey: HUDPFRWAMPCZCO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 448.52, ALogP 5.04, HBA 8, HBD 1, PSA 90.89, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2csc3cnc(NC4CC4)nc23)c1
InChIKey: JXFWFYRGRIJIIL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 2355 nM (pChEMBL 5.630000114440918)
Descriptors: MW 360.46, ALogP 3.3, HBA 6, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): CCOC(=O)C1CNc2ccccc2O1
InChIKey: FGYXHLIMQKWPIL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 207.23, ALogP 1.42, HBA 4, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)CCNC(=O)[C@H](CN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CN)C(=O)NCCC(=O)Nc3cc(-c4ccc(C)c(NS(C)(=O)=O)c4)nn4c(C)nnc34)c3nnc(C)n3n2)cc1NS(C)(=O)=O
InChIKey: VHJWSYBOJKKSRP-QWRUZVEOSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Binding affinity to wild type TAF1 (unknown origin)
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 2338.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: AIDYDTRJNXIKIL-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.31, ALogP 5.05, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCN2CCCC2)c(I)c1
InChIKey: NKCYHTOLLMRNJO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 657.33, ALogP 7.08, HBA 4, HBD 0, PSA 42.68, QED 0.13
Compound (SMILES): CC(=O)n1cc(/C=C2/N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c2ccccc21
InChIKey: KGTTVEFSCZDNRM-HZHRSRAPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: Ki = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 484.54, ALogP 3.78, HBA 6, HBD 1, PSA 114.83, QED 0.44
Compound (SMILES): CSc1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: ZDFTZMJWTJLPRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 331000 nM (pChEMBL 3.4800000190734863)
Descriptors: MW 208.26, ALogP 2.94, HBA 2, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CCCCCCCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: UECRVJSYFGBEMU-RGWPEEHPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 317.47, ALogP 1.32, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2ccc3c(ccn3-c3cccc(F)c3)c2)CC1
InChIKey: SKTKLIHVFFYOMX-KESTWPANSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of HPGDS in rat RBL cells assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 394.49, ALogP 4.83, HBA 3, HBD 2, PSA 54.26, QED 0.67
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3cnc(OC4CCNCC4)nc3)C2=S)cc1C(F)(F)F
InChIKey: QWTUBLVEMRHUOG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 503.51, ALogP 2.95, HBA 8, HBD 1, PSA 107.27, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC2CCN(c3nccs3)C2=O)cc1
InChIKey: WWDKFUWUTYNIIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 137.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 338.41, ALogP 1.01, HBA 6, HBD 2, PSA 105.39, QED 0.87
Compound (SMILES): O=C(O)CCCc1nc(-c2ccccc2)c(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: AVQNMAAVLNGILD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.24, ALogP 5.72, HBA 3, HBD 1, PSA 63.33, QED 0.6
Compound (SMILES): CCCCc1cn(-c2ccc(-c3nc(CCc4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1
InChIKey: PCFXQMWOAVBSHP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 516.67, ALogP 4.92, HBA 7, HBD 1, PSA 85.17, QED 0.29
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(C(=O)N3CCOCC3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: ZKFMESYSRBTJEC-PMERELPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 592.65, ALogP 3.95, HBA 6, HBD 3, PSA 140.06, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)n2ccc3cccnc32)cc1
InChIKey: VTPNECLDTAKYIT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 315.35, ALogP 2.29, HBA 5, HBD 1, PSA 81.06, QED 0.79
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)c4ccccc4)CC3)c2n1
InChIKey: VFRWBBKHMLWYMJ-PLQXJYEYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 581.72, ALogP 4.52, HBA 9, HBD 2, PSA 104.62, QED 0.33
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5F)cc4)[nH]c23)CC1
InChIKey: BCSWATZYIKJZQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 485.52, ALogP 4.09, HBA 5, HBD 2, PSA 105.72, QED 0.42
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4ccc(N)nc4)ccc3C2=O)c1
InChIKey: MBDMJVWGSQCIOB-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 375.43, ALogP 3.37, HBA 5, HBD 1, PSA 77.68, QED 0.76
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2(C(F)(F)F)CC2)n1
InChIKey: YRADBYWOOKSYIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 407.36, ALogP 2.39, HBA 8, HBD 1, PSA 99.75, QED 0.7
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(C(=O)C(F)CN)CC3)c2[nH]c1=O
InChIKey: UVVAQGWHNXKWKB-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human partial length TAF1 bromodomain 2 (D1521 to D1656 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 429.5, ALogP 1.73, HBA 6, HBD 3, PSA 113.34, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: ARLXYYCXTCKYLQ-QVWIHFFISA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1092.33
Compound (SMILES): CN(Cc1ncc(Cl)s1)c1cc2cnsc2cc1F
InChIKey: KNEHWLWQYWMSLS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.81, ALogP 4.18, HBA 5, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): CCc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2c(F)cccc2F)cn1
InChIKey: CLARLFPKHDVVPQ-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 450.45, ALogP 4.32, HBA 6, HBD 1, PSA 93.54, QED 0.63
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]ncc3c21
InChIKey: YHZIPBHANHEALT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 389.36, ALogP 3.22, HBA 5, HBD 1, PSA 83.58, QED 0.74
Compound (SMILES): C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(Br)cc5)cc4)[nH]c23)CC1
InChIKey: SZKDQRYWOGQAQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 534.41, ALogP 4.88, HBA 5, HBD 2, PSA 105.72, QED 0.34
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2ccc(O)c(F)c2)cc1
InChIKey: JPNPMEFSDBMGGP-KRXBUXKQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 288.34, ALogP 4.15, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): C[C@@H]1CN(Cc2nnc(-c3cc4c(c(-c5cc(O)cc(F)c5)c3)CNC4=O)o2)C[C@H](C)O1
InChIKey: FVHPSVLYBRGURZ-BETUJISGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.46, ALogP 3.1, HBA 7, HBD 2, PSA 100.72, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@H](CCCCN)NCc1ccccc1
InChIKey: LXJLUMBCVCMVTB-SANMLTNESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 431.71, ALogP 6.09, HBA 3, HBD 3, PSA 67.15, QED 0.21
Compound (SMILES): Brc1cnc2[nH]nc(-c3cnn(Cc4ccccc4)c3)c2c1
InChIKey: PHYRDDOKDBEIFW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 354.21, ALogP 3.63, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): N#Cc1ccccc1-c1nc2c(N)ncn(Cc3c(Cl)cccc3Cl)c-2n1
InChIKey: LDBGUNZLEDWMQJ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 395.25, ALogP 4.25, HBA 6, HBD 1, PSA 93.41, QED 0.56
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCc1cccc(NC(=O)CCCCCCC(=O)NO)c1)(C3)C2
InChIKey: HVRZKHZWMPYXIF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 455.64, ALogP 5.31, HBA 4, HBD 4, PSA 90.46, QED 0.21
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc43)cc2)cc1
InChIKey: RSXCHDSXEOEIED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 618.57, ALogP 6, HBA 5, HBD 1, PSA 75.71, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: QNNYVTYUGPAGBK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 461.49, ALogP 6.11, HBA 4, HBD 2, PSA 60.99, QED 0.38
Compound (SMILES): CCCc1cc(COc2ccc(C(F)(F)F)cc2Cl)nc(C(=O)O)c1
InChIKey: ZZLLSORZTKVBAB-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 373.76, ALogP 4.98, HBA 3, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(C)(F)F)c3)cc2)ncn1
InChIKey: KERBJUHOPWFOPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.4, ALogP 5.07, HBA 5, HBD 3, PSA 88.17, QED 0.54
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)c(C(N)=O)n1N
InChIKey: VEQSTOFMUUMTBH-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 493.96, ALogP 2.9, HBA 7, HBD 3, PSA 149.23, QED 0.35
Compound (SMILES): Cn1c(Sc2ccc(Cl)cc2)cc(=O)n(O)c1=O
InChIKey: PQSVALDPLVYFTO-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 284.72, ALogP 1.59, HBA 6, HBD 1, PSA 64.23, QED 0.67
Compound (SMILES): CC[C@@H](c1ccccc1)n1nc(C(=O)NC)cc1C(=O)N[C@H]1[C@@H]2C[C@H](O)C[C@@H]21
InChIKey: IJYJMCWPKOTBOP-BSZJXLGXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 382.46, ALogP 1.74, HBA 5, HBD 3, PSA 96.25, QED 0.71
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccc(I)cc1
InChIKey: GQAFKGMFPHEWJP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.26, ALogP 4.07, HBA 5, HBD 1, PSA 68.02, QED 0.48
Compound (SMILES): Cn1nc2cnc3ccc(-c4cncc(C(F)F)c4)cc3c2c1C1CCOCC1
InChIKey: ISIOGRVXKGDUFP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.43, ALogP 5.02, HBA 5, HBD 0, PSA 52.83, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc(C(CC(=O)N(C)C)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: GRAHAXONRBKDFP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 554.51, ALogP 3.99, HBA 5, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): CCN(CC)CCn1cnc2c(=O)oc3ccccc3c21
InChIKey: NWYPTARIKLZEPO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 (unknown origin)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 285.35, ALogP 2.48, HBA 5, HBD 0, PSA 51.27, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4cccs4)CC3)c(O)cc(O)c12
InChIKey: RNPMZVGNPDWZAV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 464.54, ALogP 3.96, HBA 8, HBD 3, PSA 97.38, QED 0.41
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C(N)=O)cc3s2)c(Cl)c1Cl
InChIKey: TWQUSFPXFBUZAU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.36, ALogP 5.17, HBA 5, HBD 3, PSA 110.1, QED 0.36
Compound (SMILES): Cc1c(Nc2ncc3cc(Cl)c(C4CCN(C5(C)COC5)CC4)cc3n2)cnn1C1CCOC1
InChIKey: MMVSLTBVPWEPDH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of Kinase tracer 236 binding to GST-tagged truncated human LRRK2 G2019S (970 to 2527 residues) mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 < 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 483.02, ALogP 4.46, HBA 8, HBD 1, PSA 77.33, QED 0.57
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(C#CCNC(=O)c3ccc(C(=O)N(C)C)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: USSJDXKXMPIJJT-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 605.11, ALogP 3.86, HBA 6, HBD 3, PSA 111.01, QED 0.29
Compound (SMILES): COc1cc([C@](C)(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(C)cc4)CC32)cc(F)c1F
InChIKey: HHUWKZBMPIXQNI-PPYNKBHJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.53, ALogP 5.73, HBA 4, HBD 1, PSA 47.28, QED 0.55
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCNC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: GFVONONAIXMHFG-GVXSCFBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 502.68, ALogP 2, HBA 6, HBD 4, PSA 124.76, QED 0.35
Compound (SMILES): COc1ccc([C@H](C)NC(=O)c2cnc3ccc(-c4ccc5ncccc5c4)cn23)cc1
InChIKey: DWARRSITHQNDEU-KRWDZBQOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 (130 to end residues) using ERMRPRKRQGSVR as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 422.49, ALogP 5.05, HBA 5, HBD 1, PSA 68.52, QED 0.43
Compound (SMILES): NC(=O)C1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2O1
InChIKey: XGHHBASXPRXEDN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 404.31, ALogP 3.98, HBA 3, HBD 1, PSA 55.56, QED 0.79
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccc(F)c(Cl)c3)c3ccccc23)ccc1F
InChIKey: SRIWIBYSSAROFY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 473.88, ALogP 5.94, HBA 3, HBD 2, PSA 83.47, QED 0.38