lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1csc(/C=C/c2ccc(Cl)cc2)n1)NO
InChIKey: HXBASEBNOLHHFN-FPYGCLRLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 592.1 nM (pChEMBL 6.230000019073486)
Descriptors: MW 308.79, ALogP 3.4, HBA 4, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ccnc2c1
InChIKey: VBSDNKDEIMVTQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells transduced with MEF2-responsive transcription element assessed as reduction in MEF2 transcription by measuring luciferase signal after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 430.43, ALogP 5.16, HBA 4, HBD 0, PSA 51.66, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: GIROXVSQMYSCRZ-OWJANBOOSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1675.91
Compound (SMILES): Cc1ccc(-n2cc(COc3ccc(/C=C4\SC(=O)NC4=O)cc3)nn2)cc1
InChIKey: RVGGAZXHUJQQLD-ZDLGFXPLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 392.44, ALogP 3.48, HBA 7, HBD 1, PSA 86.11, QED 0.67
Compound (SMILES): N#CN1CCC(NC(=O)Nc2cccc(Oc3ccccc3)c2)C1
InChIKey: IKMSDOIVAJZXOW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 322.37, ALogP 3.16, HBA 4, HBD 2, PSA 77.39, QED 0.85
Compound (SMILES): N#Cc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIKey: VHMIVHVYUOEJTK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 transfected in mouse LTK cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.39, ALogP 4.18, HBA 5, HBD 1, PSA 74.49, QED 0.6
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n([C@@H](C)c5cn(C)cn5)c(NC5(C)CC5)nc34)[nH]c21
InChIKey: KFEFAUXTDOPDKJ-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 457.54, ALogP 3.5, HBA 7, HBD 3, PSA 109.63, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc[nH]2)c1
InChIKey: ZXQBHPWGXXQTIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 311.77, ALogP 4.98, HBA 1, HBD 3, PSA 56.92, QED 0.63
Compound (SMILES): CC1=CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C1CCCCC1
InChIKey: ZEQATYGPOXRDTP-DFGXFYAUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 292.42, ALogP 3.76, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1
InChIKey: YDNOHCOYQVZOMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.65, ALogP 4.34, HBA 7, HBD 1, PSA 60.52, QED 0.42
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: DYMSMUGVJHOWOY-WHYQKWHESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 645.89, ALogP 3.8, HBA 8, HBD 4, PSA 160.35, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21
InChIKey: AOHIJBRGGKXQOP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8s from human CCKA incubated for 60 mins by scintillation counting method
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 478.84, ALogP 4.79, HBA 6, HBD 0, PSA 85.27, QED 0.42
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)n1
InChIKey: XMFSUNMVGUQZBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.53, ALogP 3.11, HBA 8, HBD 2, PSA 116.07, QED 0.45
Compound (SMILES): Brc1ccccc1-c1n[nH]c(-c2ccccc2)n1
InChIKey: DIWNQZNKBUKHDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 300.16, ALogP 3.9, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DKPGVUYSIDXKGH-ROPHLPQBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 604.76, ALogP 2.68, HBA 6, HBD 6, PSA 172.75, QED 0.12
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)n(C(C)=O)n2)c1
InChIKey: HTDDITGWSPFJKW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 293.33, ALogP 3.28, HBA 5, HBD 0, PSA 57.01, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl
InChIKey: PSEDAEWMXCWYRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 392.93, ALogP 2.13, HBA 5, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): COc1cc(S(N)(=O)=O)ccc1-c1noc(-c2ccc(C#N)cc2)n1
InChIKey: SFFCRBNVNYZCHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 593.1 nM (pChEMBL 6.230000019073486)
Descriptors: MW 356.36, ALogP 1.93, HBA 7, HBD 1, PSA 132.1, QED 0.75
Compound (SMILES): CC(=O)c1c(O)c2c(=O)oc3ccc(C)cc3c2oc1=O
InChIKey: KSZNQINLEOJSJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-dependent full length HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells preincubated for 1 hr further incubated for 90 mins with biotin-labeled donor DNA and target DNA by HTRF assay
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 286.24, ALogP 2.12, HBA 6, HBD 1, PSA 97.72, QED 0.42
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2F)C1C1CCCCC1)C1CC1
InChIKey: RNACQQZSXILTHA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 422.29, ALogP 4.67, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CC[C@@H]1C(=O)Nc2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OC)nc2N1C1CCCC1
InChIKey: JTYDPPQNZSHIQR-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 75.77 nM (pChEMBL 7.119999885559082)
Descriptors: MW 478.6, ALogP 4.38, HBA 7, HBD 3, PSA 108.48, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cccc(Br)c2)C3)n(C)c1=O
InChIKey: ZHLVSBIQTSSPCX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 418.3, ALogP 1.25, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: OSLQJEOTXSNYSW-VLSRZGDXSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 3422.84
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: WHHDACZXNMFBDX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 652.39, ALogP 7.23, HBA 6, HBD 2, PSA 92.7, QED 0.12
Compound (SMILES): C#CCN1CCC(/C=C\c2cccc(F)c2)CC1
InChIKey: NWGHDZJPSJYPKW-SREVYHEPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 48912 nM (pChEMBL 4.309999942779541)
Descriptors: MW 243.32, ALogP 3.18, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCC[S+]([O-])CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: IFQFTAVRFSFDFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in LPS-induced mouse J774 cells assessed as inhibition of PEG2 production after 24 hrs by radioimmuno assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.6, ALogP 4.7, HBA 4, HBD 0, PSA 62.13, QED 0.47
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2n1)c1ccc(Cl)c(Cl)c1
InChIKey: QAHBZSXHNUAECQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)SCCS3)cc1Cl
InChIKey: IKKDTHSQPKJBRP-LOSJGSFVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]cGAMP from full length human HAQ STING expressed in Trichopulsia ni membranes preincubated for 30 mins followed by [3H]cGAMP addition and measured after 60 mins by scintillation counting method
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 524.11, ALogP 7.41, HBA 4, HBD 1, PSA 57.61, QED 0.39
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1nn(C)c3ccccc13)CC2
InChIKey: MUMNSNIYPROWMF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.52, ALogP 4.21, HBA 8, HBD 2, PSA 99.47, QED 0.44
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCC(=O)NCCNC(=O)CCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: DLWQCNIEYRGGDL-NSOVKSMOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 586.77, ALogP 1.96, HBA 8, HBD 6, PSA 141.18, QED 0.12
Compound (SMILES): CC(C(=O)Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1)c1ccccc1
InChIKey: LRJZQARIEAUSMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 397.48, ALogP 4.23, HBA 5, HBD 2, PSA 85.83, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: KNXLMOXBSWIDQA-UXBMOAHYSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4632.17
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: AXHDTRLJDUVXJP-KSIMUTONSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1705.92
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: KYZLRDASIUNFBY-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 575.63, ALogP 3.68, HBA 11, HBD 5, PSA 197.86, QED 0.13
Compound (SMILES): c1ccc2ncc(-c3ccc4ncncc4c3)cc2c1
InChIKey: BCDKNQLNLXQSJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.3, ALogP 3.85, HBA 3, HBD 0, PSA 38.67, QED 0.52
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(O)c(O)cc2Br)C1=O
InChIKey: XUCBEVXLKDEGCU-OQFOIZHKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.16, ALogP 2.53, HBA 5, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: ZAJAQZFUONWQPQ-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 338.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 551.69, ALogP 2.92, HBA 9, HBD 3, PSA 123.16, QED 0.43
Compound (SMILES): CN(C)c1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIKey: AJHJQNKTWHOYQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cell membranes assessed as suppression of 100 nM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.89, ALogP 5.78, HBA 3, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): C=CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: NFOCQUAETSVAIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 471.47, ALogP 2.48, HBA 6, HBD 2, PSA 128.65, QED 0.25
Compound (SMILES): O=C(c1ccc(-c2ccccc2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: KNGKMDYIAHOGSZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT2 receptor expressed in HEK293-aeq cells assessed as inhibition of U2-induced intracellular calcium mobilization preincubated for 15 mins followed by U2 addition by luminescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 480.01, ALogP 4.69, HBA 5, HBD 1, PSA 57.95, QED 0.56
Compound (SMILES): Clc1ccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1
InChIKey: BJWFCJGIOUDICA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 507.47, ALogP 5.37, HBA 6, HBD 0, PSA 50.08, QED 0.32
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCC3(CCOCC3)C2)CC1
InChIKey: OOOQRTKEXJOOQK-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of ABHD6 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 577.49, ALogP 5.46, HBA 5, HBD 0, PSA 45.25, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCN3CCN(c4cccc(Cl)c4Cl)CC3)C2=O)cc1OC1CCCC1
InChIKey: UBFFPTOHRJBROW-NKFKGCMQSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in CHO cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 573.52, ALogP 5.43, HBA 6, HBD 1, PSA 74.35, QED 0.32
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: PLWUHRVBTOATQZ-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 562.05, ALogP 5.29, HBA 7, HBD 1, PSA 91.56, QED 0.33
Compound (SMILES): CCc1nc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c1-c1ccc2c(c1)OCC(C)(C)COc1cc(-c3[nH]c([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)nc3CC)ccc1-2
InChIKey: RQBLNFWQRHEUJK-KEAHXZLPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 895.11, ALogP 8.14, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: RSVBTLSIVBWMNF-LJQANCHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.49, ALogP 3.52, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)cc1
InChIKey: ROBGBDSQNMSQOC-LADGPHEKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 514, ALogP 3.41, HBA 5, HBD 2, PSA 118.8, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2cn(-c4ccc(Cl)cc4)nn2)C3)n(C)c1=O
InChIKey: YNMJTZXCMZOEOI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.87, ALogP 0.68, HBA 10, HBD 0, PSA 95.77, QED 0.48
Compound (SMILES): Cc1nn(-c2ccc(CCN)cc2)c(C)c1-c1ccc(F)cc1
InChIKey: JLZFDNAXRGOPKT-UHFFFAOYSA-N
Target: Acid-sensing ion channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q925H0
Assay: Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 309.39, ALogP 3.8, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2cccc(F)c12
InChIKey: DHBLMEZBOILHCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.39, ALogP 5.38, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCCc1cn(CCCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](C)c4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc5c4C3(C)C)C(C)(C)c3c2ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc32)nn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YLKYYVQJZJRLGX-OZWQSEJJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4R expressed in CHO cells incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 2075.46
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)NCCCNC(=O)/C=C/c1cccc(O)c1
InChIKey: DBNMGNOATQUFKE-GFULKKFKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16-F1 cells
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.42, ALogP 2.45, HBA 4, HBD 4, PSA 98.66, QED 0.43
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12
InChIKey: RDMJFWMKLMQCCE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every min for 20 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.44, ALogP 2.5, HBA 6, HBD 2, PSA 116.67, QED 0.62
Compound (SMILES): Cc1cc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1
InChIKey: AWSZFCZAYVENEU-LZMGQMCUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 541.69, ALogP 2.34, HBA 7, HBD 6, PSA 139.48, QED 0.29
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc4[nH]ncc34)ncn2)C1
InChIKey: JTTWNWCAMBVTLE-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 349.35, ALogP 1.14, HBA 7, HBD 2, PSA 119.82, QED 0.68
Compound (SMILES): COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1
InChIKey: QLZFVKUNRWLYPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells transduced with MEF2-responsive transcription element assessed as reduction in MEF2 transcription by measuring luciferase signal after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.41, ALogP 4.56, HBA 5, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): CC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CNC(C)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: LWXFDJFSUAWXTC-ZOAIAZCUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1795.08
Compound (SMILES): Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C4CCN(C)CC4)cc3)nc12
InChIKey: XTEDLLOZIRDMGM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 351.43, ALogP 3.85, HBA 3, HBD 1, PSA 48.99, QED 0.76
Compound (SMILES): CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O
InChIKey: CVBUIFHDZMEAIE-SFHVURJKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human ADAMTS5 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate measured after 3 hrs by AlphaScreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.36, ALogP 2.13, HBA 6, HBD 3, PSA 118.26, QED 0.53
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)OCC)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: NCAMRNBZJLTWKF-YFNKSVMNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 660.72, ALogP 3.11, HBA 10, HBD 5, PSA 213.81, QED 0.03
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CCJVTCXLUWYFKP-ASUJDRCNSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 836, ALogP -2.14, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(CC5CC5)nnc4C3)cc1)C2=O
InChIKey: PGGOMVDSVVGTHN-NDENLUEZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 469.5, ALogP 2.6, HBA 7, HBD 1, PSA 120.41, QED 0.57
Compound (SMILES): CNc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: GWNNAXLBTUZVHG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.48, ALogP 3.14, HBA 6, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Cc1cc(Cl)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1CCO2
InChIKey: GPTXVAMKJRVWAD-VGOFRKELSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant Cathepsin D (unknown origin) expressed in CHO cells preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.99, ALogP 3.23, HBA 7, HBD 2, PSA 123.74, QED 0.69
Compound (SMILES): O=C1NCCc2cc(-c3cccc(Cl)c3)ccc21
InChIKey: VYSHKUXCRTVUNN-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 257.72, ALogP 3.29, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)c1cccc2[nH]c3ccccc3c12
InChIKey: MXJRVEPRXNSZKO-HXUWFJFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.46, ALogP 4.03, HBA 4, HBD 3, PSA 66.51, QED 0.41
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccccc2)s1
InChIKey: ORJXSVLLDNVYIZ-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 253.35, ALogP 2.04, HBA 4, HBD 1, PSA 60.16, QED 0.91
Compound (SMILES): CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)cnc21
InChIKey: MNYIUJVIOVSOML-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Viral Cytopathic Effect (CPE) Assay: To measure anti-RSV activity of compounds, 96-well plates are seeded with 6×103 cells per well in Dulbecco's modified Eagle's medium (DMEM) containing 10% fetal bovine serum (FBS). Cells are infected the next day with sufficient RSV Long strain (ATCC) to produce an approximately 80-90% cytopathic effect after 6 days, in the presence of serial half-log diluted compound in a total volume of 200 μA per well. The viability of cells is assessed after 6 days using Cell Counting kit-8 (Dojindo Molecular Technologies). The absorbance at 450 nm and referenced at 630 nm is measured to determine 50% effective concentration (EC50)The compounds of the present invention were tested for their anti-RSV activity, and the activation as described herein. The Examples were tested in the above assay and found to have EC50 of about 0.0001 μM to about 10 μM. Particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 1 μM. Further particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 0.1 μM.
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.92, ALogP 2.71, HBA 6, HBD 0, PSA 85.16, QED 0.62
Compound (SMILES): N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1
InChIKey: BVTKIDUJDDUWNM-RGVLZGJSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition for 30 secs and measured after 1 hr by microplate reader based enzyme immunoassay
Measurement: IC50 = 82.99 nM (pChEMBL 7.079999923706055)
Descriptors: MW 351.39, ALogP 2.14, HBA 6, HBD 1, PSA 114.13, QED 0.73
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: KQHFMARZJJGTTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D2L receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.04, ALogP 5.4, HBA 4, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): CCCN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
InChIKey: JFPKXQQUUHSPLW-PGMHBOJBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 283.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.32, ALogP 2.67, HBA 5, HBD 2, PSA 104.86, QED 0.7
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cc(OC)cc(OC)c3)cc2)nc2ccccc21
InChIKey: DFGRUOZUEZDKAO-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.54, ALogP 5.5, HBA 5, HBD 2, PSA 77.41, QED 0.38
Compound (SMILES): c1ccc(Oc2ccc(-c3noc(-c4ccc(C5=NCCN5)cc4)n3)cc2)cc1
InChIKey: FHHHAHJRCJIUIR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 382.42, ALogP 4.55, HBA 6, HBD 1, PSA 72.54, QED 0.55
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2c(Cl)cccc2N2CCOCC2)CC1
InChIKey: MMEDAUQDZWXSPI-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of ABHD6 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.84, ALogP 3.92, HBA 5, HBD 0, PSA 45.25, QED 0.6
Compound (SMILES): Cc1ccc(CNC(=O)CN(CCCCCC(=O)Nc2ccccc2N)C(=O)c2cc(C)cc(C)c2)cc1
InChIKey: TUQZMESLDYEUSM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 514.67, ALogP 5.15, HBA 4, HBD 3, PSA 104.53, QED 0.23
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2ccnc(-c3ccccc3O)c2)c1
InChIKey: LSNJXCLQOPXVDI-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid as substrate by MAO-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.38, ALogP 3.72, HBA 4, HBD 3, PSA 91.73, QED 0.29
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(-c6ccccc6)c5)c4F)nn3)cc12
InChIKey: QRDCOOSKIFYKIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Binding affinity to human ZAK
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 559.56, ALogP 4.96, HBA 8, HBD 2, PSA 127.68, QED 0.28
Compound (SMILES): O=C(O)C1CCCN(C/C=C\CC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIKey: KZOXHIOCUVUEIW-KHPPLWFESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.57, ALogP 5.76, HBA 2, HBD 1, PSA 40.54, QED 0.37
Compound (SMILES): CC(C)OCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WCHJBACVJHXLGX-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 catalytic domain (676 to 1255 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 83.84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 501.99, ALogP 5.03, HBA 7, HBD 2, PSA 88.61, QED 0.28
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: ZTYFAHJYJYEPMP-DNSOTVEHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1781.1
Compound (SMILES): CCCCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1
InChIKey: BBZLWTBYRCYMJK-HXUWFJFHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins measured after 180 seconds by calcium-4 dye based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.9, ALogP 5.54, HBA 4, HBD 0, PSA 51.02, QED 0.5
Compound (SMILES): COc1ccc(N2CN=c3s/c(=C/c4ccc(F)cc4)c(=O)n3C2)cc1
InChIKey: DEKYVCSZRCRCQG-LICLKQGHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 69.98 nM (pChEMBL 7.159999847412109)
Descriptors: MW 369.42, ALogP 1.94, HBA 6, HBD 0, PSA 46.83, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(N)=O)cc2)[nH]n1
InChIKey: WKKFDAKDVQTOTA-IAGOWNOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: FLAP Binding Assay (Test A): Compounds were tested in a competition binding assay using 3H-MK591 as tracer. (Preparation of MK-591 is described in Bioorg. Med. Chem. Lett. 1999, 9, 2391). A 100,000×g pellet from COS-7 cells stably transfected with a plasmid expressing human ALOX5AP was the source of FLAP. Membrane pellets were resuspended in buffer (100 mM Tris-HCl, 0.05% Tween-20, 140 mM NaCl, 2 mM EDTA, 0.5 mM DTT, 5% Glycerol, pH 7.5) to give a final protein concentration of 12 mg/mL (2 μg/well). To perform assays, 1.4 μL compounds were dispensed into 96-well plates in 3-fold dilution series in triplicate. 84 μL radioligand (25000 CPM, 2 nM final concentration in assay) was then added followed by 84 μL membrane suspension and incubation at rt for 60 min. Following filtration, filter plates were dried 12 h at RT (or 50° C. for 1 hour). 50 μL scintillant was then added, the filterplates were sealed and radioactivity was measured in a microbeta counter. Specific binding was defined as total binding minus non-specific binding. Total binding was defined as 3H-MK591 bound to membranes in the absence of competitor, non-specific binding was defined as 3H-MK591 in the presence of 0.1 mM MK-591. IC50 values were determined by plotting % inhibition versus log compound concentration and using a one site dose response model.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.5, ALogP 2.85, HBA 6, HBD 3, PSA 135.76, QED 0.51
Compound (SMILES): CCCS(=O)(=O)CCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: KOURFNDTLOGJGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in LPS-induced mouse J774 cells assessed as inhibition of PEG2 production after 24 hrs by radioimmuno assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.61, ALogP 4.22, HBA 5, HBD 0, PSA 73.21, QED 0.52