lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: UXJWKEBWYYWGQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Mus musculus
UniProt: Q62137
Assay: Inhibition of JAK3 in mouse T cells assessed as reduction in anti-CD3/-CD28-stimulated cell proliferation measured after 72 hrs by MTS assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 401.47, ALogP 3.85, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): Cc1cc(-c2ccnc(Nc3ccncc3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIKey: MNTGVTWPXKMJCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in BTK phosphorylation measured after 30 mins by phosphotyrosine detection method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.59, ALogP 5.27, HBA 7, HBD 2, PSA 92.69, QED 0.41
Compound (SMILES): Cc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOCCCC2
InChIKey: XLIDYKKSRZCFFX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 444.46, ALogP 4.77, HBA 7, HBD 2, PSA 84.85, QED 0.56
Compound (SMILES): Cc1cc(-c2c[nH]c3ncc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)cc23)cc(C)c1C(=O)O
InChIKey: MGYWHESNJLSJPT-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.58, ALogP 6.27, HBA 3, HBD 2, PSA 86.29, QED 0.35
Compound (SMILES): O=c1c2ccc(Cl)cc2oc2ccc(OCCCCCCN3CCCCCC3)cc12
InChIKey: ZWCILIRMPOCMLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 427.97, ALogP 6.41, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C(F)(F)F)c1
InChIKey: NUPIGKKRXBENIY-IERDGZPVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 475.51, ALogP 4.5, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NCC3CCCC3)c2[nH]c1=O
InChIKey: HBAPJJUPCAYXNL-IAGOWNOFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.5, ALogP 1.93, HBA 5, HBD 4, PSA 98.91, QED 0.63
Compound (SMILES): COC[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CN1C(=O)C1(C)COC1
InChIKey: MPLVWQZHSWGGTJ-IFMALSPDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 623.64, ALogP 4.4, HBA 9, HBD 2, PSA 136.97, QED 0.31
Compound (SMILES): Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(N)C4)c(Cl)c32)c(F)cc1F
InChIKey: ZHLAKLNFEZYKHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.78, ALogP 1.88, HBA 7, HBD 3, PSA 127.47, QED 0.57
Compound (SMILES): N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncccc5c(=O)[nH]4)CC3)CC2)nc1
InChIKey: OQXRCISZYORQBS-GOSISDBHSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 398.47, ALogP 2.56, HBA 6, HBD 1, PSA 88.91, QED 0.73
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)Nc3n[nH]cc32)c2cc(OC(F)(F)F)ccc21
InChIKey: NMUWWNGBUPJBBU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat ecto-5' nucleotidase expressed in COS7 cell membranes assessed as inorganic phosphate release using AMP as substrate uM preincubated for 10 mins followed by substrate addition and measured after 20 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 376.3, ALogP 1.69, HBA 6, HBD 3, PSA 120.06, QED 0.7
Compound (SMILES): COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)c2ccccc12
InChIKey: BMEQSJMQLUNMOD-YRNVUSSQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 15650 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.34, ALogP 4.16, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(-c3ccc(O)cc3)nn2)c(O)c1
InChIKey: QYFUJHJTPWTUCR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-beta (unknown origin) expressed in Escherichia coli BL21 assessed as reduction in ATPase activity in presence of PEP, NADH and ATP by pyruvate kinase/lactic dehydrogenase based coupled enzyme assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 323.4, ALogP 3.7, HBA 5, HBD 2, PSA 71.17, QED 0.77
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: GRDCIXKDANGFSB-UHIISALHSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human Arg2 by TOGA assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 329.21
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1CCc1ccccc1
InChIKey: VUSUUUQONYSYHL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 315.38, ALogP 3.63, HBA 3, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): C[C@](O)(Cn1cc(Br)c(F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: RJKNGSHMZNYUDQ-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR F876L mutant expressed in COS cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 435.18, ALogP 3.06, HBA 5, HBD 2, PSA 90.94, QED 0.72
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: KIHBNAPZVSKRKC-IBGZPJMESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 603.05, ALogP 4.75, HBA 4, HBD 2, PSA 101.64, QED 0.45
Compound (SMILES): CC(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1
InChIKey: CGJGTRLHLAPGEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 288.31, ALogP 3.15, HBA 5, HBD 0, PSA 60.15, QED 0.53
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)C(c1ccccc1)c1ccccc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: YSUUVYCROXGVEE-GKEJWYBXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 753.9, ALogP 4.67, HBA 5, HBD 7, PSA 187.04, QED 0.04
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)O2
InChIKey: RTUUWGNYWYQPCL-YMLJOGPASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 562.71, ALogP 1.11, HBA 8, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): CC(=O)N1CCN(c2ccc(CNc3ccc(OCc4cc(Cl)cc(Cl)c4)nn3)cc2)CC1
InChIKey: AXLORHUPGWHWSQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX in human whole blood assessed as reduction in LPA level after 1 hr by rapidFire based MS/MS analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 486.4, ALogP 4.64, HBA 6, HBD 1, PSA 70.59, QED 0.52
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2c[nH]c3ccccc23)cc1
InChIKey: ZGKICVFGBMAMHX-VIKBILNGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 702.82, ALogP 6.21, HBA 7, HBD 4, PSA 153.51, QED 0.08
Compound (SMILES): C[C@@H]1Cc2c(c(O)cc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: KVWNKKQAKBRJNT-QKFKETGDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 492.52, ALogP 4.02, HBA 6, HBD 3, PSA 80.31, QED 0.43
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2C)c(C)n1
InChIKey: WNUBJWUBGFXFOH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 417.47, ALogP 4.96, HBA 6, HBD 1, PSA 86.47, QED 0.48
Compound (SMILES): CCN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIKey: NGSZJZCWVNVBQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 198.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.54, ALogP 4.63, HBA 5, HBD 0, PSA 58.81, QED 0.49
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(-c2cccnc2)c1
InChIKey: PHUPMBKAOHPRFE-ZDERHKTGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 553.06, ALogP 5.36, HBA 5, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: SCTASBKVPAEZPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R mutant expressed in baculovirus insect cell expression system in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 590.01, ALogP 5.35, HBA 8, HBD 3, PSA 111.72, QED 0.3
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccccc2Cl)CC1
InChIKey: FYASYGQIQFXRDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.32, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(O)(CF)CC3)nc12
InChIKey: MVLSLPSPDRUARX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM241385 from A2A receptor in rat brain corpora striata incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 424.5, ALogP 2.47, HBA 7, HBD 2, PSA 87.16, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)NO)cc2)cc1)OCc1ccccc1
InChIKey: BOOWEXHYZAHHRZ-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 538.58, ALogP 3.35, HBA 7, HBD 4, PSA 154.14, QED 0.25
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1cccc(C(F)(F)F)c1
InChIKey: HVXHSDUKHSDIIZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 369.35, ALogP 4.46, HBA 3, HBD 1, PSA 50.68, QED 0.58
Compound (SMILES): Cc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n2c1
InChIKey: FOKRRCBYKKKISL-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 394.35, ALogP 2.58, HBA 6, HBD 1, PSA 77.63, QED 0.72
Compound (SMILES): CCCNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: YPWPKJLJKMSERN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 613.79, ALogP 5.2, HBA 9, HBD 4, PSA 130.16, QED 0.14
Compound (SMILES): CC(C)c1cc(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: YOQYVRQLBSQSEB-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.56, ALogP 5.51, HBA 4, HBD 1, PSA 66.81, QED 0.45
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OCAIGYSNGUQZOI-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.54, ALogP 5.06, HBA 3, HBD 2, PSA 92.08, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)cn1
InChIKey: BBMZHTBQESTVCO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 391.44, ALogP 4.57, HBA 5, HBD 2, PSA 88.07, QED 0.46
Compound (SMILES): C#Cc1ccc2ncc(C(=O)Nc3c[nH]nc3-c3cc(Cl)ccc3OC(F)F)n2n1
InChIKey: DKBFFMKIJKBAMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 428.79, ALogP 3.61, HBA 6, HBD 2, PSA 97.2, QED 0.47
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: HQKHRHQXSMTCBH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 469.33, ALogP 2.83, HBA 5, HBD 5, PSA 132.55, QED 0.42
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)CC1(NC(=O)C(C2CC2)n2cc(CC3CCCCC3)nn2)CCCCC1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: HPOIYTALYVATJI-PUZZGUGDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 317 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1120.46
Compound (SMILES): Cc1cn([C@@H](C)[C@@H]2CCNC[C@@H]2F)c2nc(C(N)=O)cc(Cl)c12
InChIKey: GACLTRJMGHVCIN-NHCYSSNCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 338.81, ALogP 2.61, HBA 4, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): N[C@H]1C=C(C(=O)O)CC1=C(F)F
InChIKey: FBLNZOCTNRXJQD-YFKPBYRVSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P80404
Assay: Inhibition of GABA-AT (unknown origin)
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 175.13, ALogP 0.88, HBA 2, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3ncccc3c2)nc1NC1CC1
InChIKey: GWRHBTXTQFLVSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 345.33, ALogP 4.36, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): NC(=O)[C@H](O[C@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@H](O)[C@@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: ROPNVEBUXSKZCY-OXHOPNEESA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction of dansylated lipid I formation using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 to 4 hrs by fluorescence based analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 555.5, ALogP -5.23, HBA 13, HBD 8, PSA 264.76, QED 0.16
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc1
InChIKey: NRKYBIDKDIAGFD-WEVVVXLNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 3.32, HBA 4, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2(F)F)cc1
InChIKey: MMETUHAMLMUZQF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 606.68, ALogP 5.8, HBA 7, HBD 2, PSA 128.17, QED 0.22
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: IRJNAPGINGOASF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 574.53, ALogP 5.51, HBA 7, HBD 2, PSA 96.45, QED 0.35
Compound (SMILES): O=C(C1CC1)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIKey: MZNRWTVOKHTIFF-NSHDSACASA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 1.24, HBA 5, HBD 0, PSA 63.39, QED 0.82
Compound (SMILES): CC(C)Oc1cc(N2CCNCC2)ccc1-c1c(C(N)=O)[nH]c2cc(F)c(F)cc12
InChIKey: VLTSNEYKDGRFDU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O08663
Assay: Inhibition of MetAP2 in mouse B cells assessed as reduction in IgG secretion
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.46, ALogP 3.41, HBA 4, HBD 3, PSA 83.38, QED 0.6
Compound (SMILES): CN1CCC(n2cc(C(=O)Nc3cc4cc(-c5cncc6[nH]ccc56)ccc4cn3)cn2)CC1
InChIKey: LFPGRXUUHQLPMT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.53, ALogP 4.49, HBA 6, HBD 2, PSA 91.73, QED 0.42
Compound (SMILES): CC(C)CCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: QDXQHUADJYRIRW-XFZXQQMTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 515.72, ALogP 4.58, HBA 6, HBD 3, PSA 102.76, QED 0.41
Compound (SMILES): COc1cccc2cc(N(C)c3nc(C)nc4ccccc34)ccc12
InChIKey: NNUTXHLBPVZZHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells preincubated for 60 mins followed by VEGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 329.4, ALogP 4.87, HBA 4, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccc(N3CC(F)(F)C3)n2c1=O)c1ccc(Cl)c(F)c1
InChIKey: VLWOCUFOQZBORP-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 439.83, ALogP 2.62, HBA 6, HBD 1, PSA 71.64, QED 0.66
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(F)cc(F)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: XCIQXIMDCFHIHZ-UHFKCPIBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 523.03, ALogP 6.33, HBA 4, HBD 1, PSA 47.94, QED 0.43
Compound (SMILES): C=CC(C)(C)[C@@]12C=C(O)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)N[C@]31N(OC)c1ccccc12
InChIKey: JTJJJLSLKZFEPJ-ZAYCRUKZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-MET M1250T mutant expressed in baculovirus expression system assessed as reduction in c-MET phosphorylation using Tyr6 as substrate incubated for 1 hr by Z'-lyte assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.47, ALogP 2.35, HBA 6, HBD 3, PSA 110.79, QED 0.5
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3ccc(F)c(OC)c3)ccc12
InChIKey: BHJWTRRSPCYDQZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 430.44, ALogP 4.75, HBA 4, HBD 3, PSA 96.11, QED 0.38
Compound (SMILES): COc1cc(C(=O)N[C@H](C)c2c(F)cccc2F)ccc1-c1cn[nH]c1
InChIKey: WSXKSMSBOLIXMK-LLVKDONJSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 357.36, ALogP 3.85, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(OC(F)(F)F)cc23)C1=O
InChIKey: QRKQGOWSACQLGK-QAJUQPOASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human HT1080 cell membrane assessed as inhibition of [125I]MIP1beta-binding incubated for 4 to 6 hrs by topcount assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 522.57, ALogP 3.36, HBA 7, HBD 3, PSA 108.48, QED 0.53
Compound (SMILES): CC(C)(O)[C@H]1CC23CC[C@]1(O)[C@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: XWJKXFDGHXWPRU-OQBFNFRGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5'6-deltorphin II from DOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 411.54, ALogP 2.73, HBA 5, HBD 3, PSA 73.16, QED 0.71
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc(Cl)cc1
InChIKey: ZHQLSYWPGHMSAJ-GFMRDNFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 catalytic domain (248 to 527 residues) expressed in Escherichia coli Rosetta(DE3) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate addition by fluorescence method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 499.89, ALogP 3.71, HBA 8, HBD 2, PSA 154.57, QED 0.3
Compound (SMILES): CC(=O)NC(C)c1ccc(Oc2ccc(Oc3cccc(OCC4CC4)c3)cc2)cc1
InChIKey: ZESTZARZVDXMJZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC2 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.51, ALogP 6.26, HBA 4, HBD 1, PSA 56.79, QED 0.45
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCN(c2ccccc2)CC1
InChIKey: GRTRKCBPNPVSRA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.36, ALogP 3.4, HBA 3, HBD 0, PSA 36.69, QED 0.73
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: NFKAEOFTACUYHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 682.52, ALogP 3.39, HBA 10, HBD 2, PSA 151.84, QED 0.15
Compound (SMILES): C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CC2CC2C1
InChIKey: CKFRXCBNKKOFGO-IGEOTXOUSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Affinity Biochemical interaction (Scintillation proximity assay (SPA)) EUB0000221b SMYD3
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 396.49, ALogP 2.83, HBA 3, HBD 2, PSA 81.75, QED 0.82
Compound (SMILES): Cc1ccoc1C(=O)Nc1cc(F)c(N2C(=O)c3cccc(F)c3C2=O)c(F)c1F
InChIKey: FGWPCYVXOCEXPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 by calcium mobilization assay
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.3, ALogP 4.2, HBA 4, HBD 1, PSA 79.62, QED 0.39
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCc1cnccc1-2
InChIKey: RNAFKLYSCSXHPD-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.4, ALogP 3.15, HBA 4, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): COc1cccc(/C=C/C(=O)c2sc(-c3ccccc3)nc2C)c1OC
InChIKey: MCXANCHXENDGOC-OUKQBFOZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovine COX-2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 365.45, ALogP 5.03, HBA 5, HBD 0, PSA 48.42, QED 0.45
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)N(C)C)cc2)cc1OC
InChIKey: CEDXTZGOEDJOPT-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.39, ALogP 2.53, HBA 6, HBD 1, PSA 89.46, QED 0.62
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: ZWNQTQJUJKYBPF-MBSVEICTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 917.08, ALogP 2.2, HBA 16, HBD 4, PSA 227.37, QED 0.07
Compound (SMILES): CC(C)CC(C#Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)N(O)C(N)=O
InChIKey: KITOLLDWEFDTLB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 447.46, ALogP 4.17, HBA 3, HBD 3, PSA 95.66, QED 0.35
Compound (SMILES): O=c1ccc2ccc(OCCCCCn3cc(Cn4nc5ccccc5n4)nn3)cc2o1
InChIKey: STWXVUMXSWDGTN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 430.47, ALogP 3.43, HBA 9, HBD 0, PSA 100.86, QED 0.26
Compound (SMILES): O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: SNFWCIIALJJYJU-UHFFFAOYSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MDA-MB-231 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)n[nH]1)c1ccccc1
InChIKey: BAQBCWWGOQNMJV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 265.28, ALogP 2.12, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): c1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1
InChIKey: NBMHQAWRLMBPET-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 307.36, ALogP 2.46, HBA 6, HBD 0, PSA 58.29, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O
InChIKey: BYWYWLKBKIJAAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system at physiological ATP concentration
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 382.85, ALogP 4.89, HBA 4, HBD 2, PSA 85.44, QED 0.66
Compound (SMILES): CNC(=O)c1cccc(CNC(=O)c2ccc3c(c2)COc2cnccc2-3)c1
InChIKey: UYQVTFFVWVLMAA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 373.41, ALogP 2.93, HBA 4, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4ccccc4NC(=O)C=C(C)C)n[nH]c3c2)c1
InChIKey: OGBHQESFZIEBKA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 470.53, ALogP 5.4, HBA 5, HBD 3, PSA 105.34, QED 0.31
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(Sc3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: LSZKTOXTNYOQLR-BXKOMVMVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 853.02, ALogP 7.16, HBA 9, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: QXZBQXWNJSQIAY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin)
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 546.43, ALogP 4.62, HBA 6, HBD 3, PSA 115.9, QED 0.3
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1
InChIKey: XONKXHNAFAWJKO-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in COS-7 cells assessed as inhibition of 5HT-induced cAMP accumulation preincubated for 7 mins followed by 5-HT addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.33, ALogP 3.34, HBA 2, HBD 3, PSA 48.05, QED 0.63
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1nnc(-c2ccc(F)cc2F)o1
InChIKey: VBVUHRAMHPJYNI-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 390.43, ALogP 3.54, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: ULMIGGMIKBGPOR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.52, ALogP 2.19, HBA 10, HBD 2, PSA 127.52, QED 0.27
Compound (SMILES): COc1ccccc1CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
InChIKey: QUKQYPVUJLLDQO-NPRDSXBQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 545.76, ALogP 8.29, HBA 4, HBD 2, PSA 67.79, QED 0.2
Compound (SMILES): CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccc(F)cc3F)c3ccc(O)cc3)cc2)CC1.Cl
InChIKey: RFLKZWHLEAHIRJ-QDDHFQMKSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.62, ALogP 6.99, HBA 3, HBD 2, PSA 43.7, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CNC(=S)Nc5ccc(N=C=S)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QHBDGFBJMKRHNZ-UMCMBGNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Irreversible agonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cells assessed as effect on forskolin-induced cAMP accumulation incubated for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 564.65, ALogP 2.4, HBA 12, HBD 6, PSA 161.97, QED 0.14
Compound (SMILES): C=CC(=O)NC1(c2ccc(-c3ccc([C@H](C)C(=O)Nc4cc(C5CC5)[nH]n4)cc3)cn2)CC1
InChIKey: VXXHFDAYGWVBLU-INIZCTEOSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as reduction in ATP-dependent phosphorylation of ULight-myelin basic protein substrate peptide incubated for 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 5453 nM (pChEMBL 5.260000228881836)
Descriptors: MW 441.54, ALogP 4.38, HBA 4, HBD 3, PSA 99.77, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5cccc(Br)c5)ccc34)CC2)cc1
InChIKey: QIMBUXAGULYNFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 535.44, ALogP 5.47, HBA 6, HBD 0, PSA 55.15, QED 0.29
Compound (SMILES): Fc1ccc(C(SCCNC2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: ADINAXKTOICXST-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 491.65, ALogP 6.52, HBA 3, HBD 2, PSA 31.06, QED 0.26
Compound (SMILES): Cc1cc(Nc2cccnn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: MSEJTEWGOKYTRS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 325.37, ALogP 2.05, HBA 6, HBD 2, PSA 88.91, QED 0.88
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncc(Br)cc34)cs2)c1
InChIKey: IMFROXSZXWNETH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.41, ALogP 4, HBA 6, HBD 3, PSA 116.84, QED 0.37
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCCCC3)C[C@H]21
InChIKey: SWVMBKBHZPWAQL-VPLUUOPTSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 493.58, ALogP 4.61, HBA 6, HBD 1, PSA 95.37, QED 0.67
Compound (SMILES): O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(-c4ccncc4)cc3)ccc2[nH]1
InChIKey: OPBGIIQHYNFABO-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Mus musculus
UniProt: Q8BH82
Assay: Inhibition of full length mouse NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 394.41, ALogP 2.08, HBA 5, HBD 3, PSA 124.78, QED 0.49
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccccc1Cl)C(=O)NC1(C#N)CC1
InChIKey: BTCWCLVJZODNRF-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Phe-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 369.87, ALogP 2.21, HBA 4, HBD 2, PSA 99.06, QED 0.77
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(-c4cn(CCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cc3)oc12
InChIKey: STGUNPSWTPSQLZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 35 mins by EROD assay
Measurement: IC50 = 7462 nM (pChEMBL 5.130000114440918)
Descriptors: MW 813.86, ALogP 6.72, HBA 13, HBD 1, PSA 181.39, QED 0.06
Compound (SMILES): N#CC#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: PGZYKDIEORGYJV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 579.61, ALogP 4.04, HBA 8, HBD 2, PSA 151.96, QED 0.3
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: PHPGBPPAYABZBD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 619.71, ALogP 6.22, HBA 8, HBD 3, PSA 137.6, QED 0.16