lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCC[C@H](C)CC(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: JGWRYIVHBAFVMG-HZAYLZKLSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 371.31, ALogP 1.95, HBA 3, HBD 5, PSA 144.16, QED 0.29
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2nc(-c3ccc4ccccc4n3)no2)C(C)C)cc1
InChIKey: KPAUFYIEGIDGEA-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.54, ALogP 5.05, HBA 6, HBD 0, PSA 81.35, QED 0.36
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: HUZPSSPYZLNIKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 615.45, ALogP 6.08, HBA 9, HBD 2, PSA 131.75, QED 0.12
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-c4ccccn4)cc(C)nc23)c1Cl
InChIKey: NXJDAPPCLAIDOY-QHCPKHFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL17A secretion after 72 hrs by ELISA
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 585.51, ALogP 5.39, HBA 6, HBD 1, PSA 101.49, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)N2CCN(CC(=O)N3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)CC2)cc1
InChIKey: TXAPPQYDLMDBMU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 505.64, ALogP 3.15, HBA 4, HBD 1, PSA 62.89, QED 0.54
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C)c3ncnc(N)c23)cc1F
InChIKey: DRVJCSDNBQKHOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 463.45, ALogP 3.22, HBA 9, HBD 1, PSA 113.74, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccncc1
InChIKey: TWCTVZBKDGYFCL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.44, ALogP 4.74, HBA 5, HBD 1, PSA 84.42, QED 0.51
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LTKPMFGFBADICO-INIZCTEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 447.46, ALogP 2.56, HBA 11, HBD 2, PSA 132.6, QED 0.36
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccccc2F)sc2c1C(C)CCC2
InChIKey: FYBYLAJANBTHAC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 392.52, ALogP 5.31, HBA 4, HBD 2, PSA 50.36, QED 0.55
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1cnc(-c2cccnn2)nc1O
InChIKey: HSPPHMHXWTWUAX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 383.41, ALogP 3.16, HBA 6, HBD 2, PSA 100.89, QED 0.55
Compound (SMILES): CN(C)c1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1
InChIKey: BGVRXEYYQPAKCK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.49, ALogP 4.69, HBA 6, HBD 2, PSA 99.27, QED 0.42
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCNS(=O)(=O)c3c(Cl)cccc3Cl)c2)c1
InChIKey: DFVFXEWIFRHJKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 594.52, ALogP 6.51, HBA 6, HBD 3, PSA 109, QED 0.16
Compound (SMILES): COc1cccc(NC(=O)N2CCOc3ccc(-c4ccnc(C)c4)cc3C2)c1
InChIKey: HPGNBQKHRDGHKC-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.45, ALogP 4.49, HBA 4, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): O=C(NCC1CC1)c1n[nH]c2cc(-c3ccc(-n4ccccc4=O)cc3Cl)ccc12
InChIKey: KUVWGFGQJQTGMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 418.88, ALogP 4.17, HBA 4, HBD 2, PSA 79.78, QED 0.51
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2c(cccc2[N+](=O)[O-])O1
InChIKey: MZUABEOVXQCBDD-JOYOIKCWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 264.28, ALogP 1.83, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccc(F)c2ccccc12
InChIKey: YLAWXOGEFDKREO-FNZWTVRRSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 548.66, ALogP 3.52, HBA 4, HBD 4, PSA 116.4, QED 0.29
Compound (SMILES): CCCCC/C(=N\S(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1
InChIKey: KVRZETJXKHEQSR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 28.62 nM (pChEMBL 7.539999961853027)
Descriptors: MW 529.63, ALogP 7.29, HBA 5, HBD 1, PSA 80.65, QED 0.13
Compound (SMILES): Cc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1
InChIKey: FGSYLCNFCRUBNM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 517.49, ALogP 4.61, HBA 7, HBD 2, PSA 115.21, QED 0.37
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: BSHVLQPMCXLMLG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 518.58, ALogP 4.98, HBA 3, HBD 1, PSA 55.4, QED 0.34
Compound (SMILES): NC(=O)c1cc2c([nH]1)-c1ccncc1OC21CCN(CC(F)(F)F)CC1
InChIKey: ZICLKVKKMGHHDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Haspin Kinase Assay: The kinase assay relies on ADP-GloKM biochemical kinase assay (Promega). This is a luminescent kinase assay that measures ADP formed from a kinase reaction. Then ADP is converted into ATP, which is transformed into a light signal by Ultra-Glo Luciferase. The luminescent signal positively correlates with kinase activity. The assay measures the intrinsic ATPase activity (in the absence of peptidic substrate as phosphate acceptor).The enzyme was purchase from Invitrogen (PV5708) as the kinase domain of GST tagged recombinant human proteins.Assay conditions were as indicated by the kit manufacturers with the following adaptations:Assay buffer: 15 mM HEPES pH 7.4, 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 0.1 mg/ml BGGAssay volume: 20 μlIncubation time and temperature: 60 min at 30° C.Haspin concentration: 20 nMATP concentration: 150 μMTested compound: Serial 1:3 dilutionsFinal DMSO concentration in the assay: 1%Assays were performed in 384-well plates. The final read out was generated using an EnVision plate reader (Perkin-Elmer). Luminescent relative units are normalized against the control activity included for each compound (i.e., 100% Haspin activity, without compound) and the percentage of inhibition is calculated.
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.34, ALogP 2.42, HBA 4, HBD 2, PSA 84.24, QED 0.86
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(O[C@@H]5CCNC5)c(C)n4)n3)cc12
InChIKey: DUQRGTCLMVTXDF-OAHLLOKOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 447.5, ALogP 1.7, HBA 10, HBD 3, PSA 123.81, QED 0.41
Compound (SMILES): O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3cccc(C(F)(F)F)c3)ccc12)NO
InChIKey: SAVUDVYKBKFKRL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 448.45, ALogP 5.03, HBA 4, HBD 4, PSA 107.11, QED 0.21
Compound (SMILES): O=C1c2ccccc2O[C@H](c2ccccc2[N+](=O)[O-])[C@@]1(Br)[N+](=O)[O-]
InChIKey: QDGZPZFFDOYRGY-CABCVRRESA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human DNMT3B expressed in Escherichia coli Rosetta-gamiTM 2(DE3) pLysS competent cells using biotinylated 6-FAM double strand DNA comprising unique CpG site [3H]-SAM incubated for 1 hrs by fluorescence based assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 393.15, ALogP 3.28, HBA 6, HBD 0, PSA 112.58, QED 0.34
Compound (SMILES): CC(=O)OCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: AEQZAQRSTOVCGZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter gene activity incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 527.53, ALogP 4.93, HBA 9, HBD 0, PSA 111.41, QED 0.24
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCCCC2
InChIKey: GXEPDVGFEVPUHO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q 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 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.46, ALogP 6.63, HBA 6, HBD 2, PSA 75.62, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC
InChIKey: KCVCUJYROPCOIS-FEKUQCGBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 4307.79
Compound (SMILES): CCCCCn1nc(C(C)(C)C)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: ZIMVPBOHVFERKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 347.89, ALogP 5.28, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2N/C1=C\C(=O)c1cccc(Cl)c1Cl
InChIKey: SVNHGWNBISNBMG-JYRVWZFOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 333.17, ALogP 4.12, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC)COP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: LTXGWCJLRMNDPV-MCNIBRDVSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 537.63, ALogP 5.13, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccccc3)c(C(=O)Nc3ccccc3)c21
InChIKey: BMRLDAPYBAMTHT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 421.59, ALogP 6.25, HBA 3, HBD 3, PSA 53.16, QED 0.44
Compound (SMILES): Cc1cc(-c2nc(C)c(-c3cccc(O)c3)s2)c2ncc(OC(F)F)nc2c1
InChIKey: FXEGBEVHBCPYOU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Inhibition of human PAR4 expressed in HEK293 cells assessed as Ala-(L-4-F-Phe)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-induced inhibition of calcium mobilization preincubated for 30 mins followed by Ala-(L-4-F-Phe)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly stimulation by FLIPR method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 399.42, ALogP 5.34, HBA 6, HBD 1, PSA 68.13, QED 0.5
Compound (SMILES): C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: WFBTZGCKJZZDQM-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells assessed down-modulation of CD4 surface expression incubated for 24 hrs by flow cytometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 569.75, ALogP 4.13, HBA 6, HBD 0, PSA 96.88, QED 0.41
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(-c5cnn(C)c5)c4n3)cc(C(F)(F)F)c2C1=O
InChIKey: CYAPSTHKVSVUQB-LBPRGKRZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate incubated for 5 to 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 481.48, ALogP 4.15, HBA 7, HBD 1, PSA 94.34, QED 0.47
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)cncc5[nH]4)c3n2)c1
InChIKey: ZTEIVYLKMCIANK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.52, ALogP 5.43, HBA 5, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCC2=CC[C@@H]3C(C(=O)Nc4ccc(Oc5ccc(Br)cc5Cl)cc4)=CO[C@@H](OC)[C@H]23)cc1
InChIKey: QYGARKVBGNRQNC-YECGJSPOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 717.03, ALogP 7.7, HBA 8, HBD 1, PSA 109.39, QED 0.15
Compound (SMILES): N#Cc1ccccc1OCC(N)CCNS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: CGJCLPXUOJXPFD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.31, ALogP 2.94, HBA 5, HBD 2, PSA 105.21, QED 0.69
Compound (SMILES): CN1CCC2(CC1)NC(c1ccc(Br)cc1)=NO2
InChIKey: GNXLACPYXNNUAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced current measured at holding potential of -90 mV by two electrode voltage-clamp assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 310.19, ALogP 2.15, HBA 4, HBD 1, PSA 36.86, QED 0.86
Compound (SMILES): Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C)CC3)cc2)cc1.Cl
InChIKey: GEPDGLNCWCYCKI-DHKWPOFJSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.62, ALogP 6.54, HBA 2, HBD 1, PSA 23.47, QED 0.43
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5ncc(-c6cncc(NC(=O)C7CCCC7)c6)cc45)cc23)CC1
InChIKey: DUDZDGFWQICMKM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 521.63, ALogP 4.44, HBA 7, HBD 3, PSA 118.72, QED 0.31
Compound (SMILES): Cc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: RRVNPAIZDWDNFC-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 249.28, ALogP 2.58, HBA 4, HBD 1, PSA 58.87, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2[nH]nnc2COC(C)(C)C)cc1
InChIKey: VCOCXJVRLLXSBD-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of beta lactamase VIM-2 in Pseudomonas aeruginosa 3015473 in presence of nitrocefin as reporter substrate measured after 5 mins by microplate spectrophotometry analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 338.43, ALogP 1.91, HBA 5, HBD 2, PSA 96.97, QED 0.84
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c[nH]c2ccnc(Nc3ccc(Oc4ccnc5cc(OCCN6CCOCC6)ccc45)c(F)c3)c12
InChIKey: ZMXMWKNCZFZTBG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 621.64, ALogP 6.66, HBA 8, HBD 2, PSA 101.6, QED 0.18
Compound (SMILES): O=C(N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: IIDSHAJKXPUYSL-FPOVZHCZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 in human Tango CXCR7-bla U2OS cells co-expressing TEV-fused-beta-arrestin using CCF4-AM as substrate incubated for 2 hrs and measured by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 522.56, ALogP 3.05, HBA 7, HBD 2, PSA 113.25, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: XODBPCRRCHODIN-QCOJBMJGSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 754.98, ALogP -0.53, HBA 12, HBD 10, PSA 281.09, QED 0.07
Compound (SMILES): O=C(NCCc1cc2c(-c3ccncc3)ccnc2[nH]1)[C@@H]1CCCN1
InChIKey: BXOKOMSBDLPWMM-KRWDZBQOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 2.04, HBA 4, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N[C@H]2CC[C@H](O)CC2)cc1O[C@@H](C)c1ccccc1
InChIKey: KKDJKYKQVCMCMV-YSSFQJQWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.49, ALogP 3.82, HBA 4, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
InChIKey: GOYOUJUULDCBIC-CYYJNZCTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 4162 nM (pChEMBL 5.380000114440918)
Descriptors: MW 512.35, ALogP 3.26, HBA 10, HBD 3, PSA 190.9, QED 0.35
Compound (SMILES): O=C(N/N=C/c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccccn2)CC1
InChIKey: PAFWRCFXMCMCJZ-YDZHTSKRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 393.37, ALogP 2.85, HBA 5, HBD 1, PSA 70.06, QED 0.64
Compound (SMILES): O=C1N=C(N[C@H]2CC[C@H](O)CC2)S/C1=C\c1csc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: FIJYWXHGBJIUMB-OYQLBDEXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 469.51, ALogP 4.57, HBA 7, HBD 2, PSA 83.81, QED 0.64
Compound (SMILES): O=P(O)(O)CSC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JAIAGXYPLMOWIL-VMUDFCTBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 536.33, ALogP 2.23, HBA 10, HBD 5, PSA 162.85, QED 0.21
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(N4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DXDYAQWRZJNIKU-IDTAVKCVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 449.79, ALogP -0.15, HBA 10, HBD 4, PSA 163.29, QED 0.34
Compound (SMILES): O=C1OCCCCCNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc1cc(C(F)(F)F)c2
InChIKey: LUGOCBFCKUBNQN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q 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 = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 512.41, ALogP 5.47, HBA 8, HBD 2, PSA 101.92, QED 0.33
Compound (SMILES): CCOC1(c2ncc(-c3ccncc3)s2)CCN(Cc2ccccc2)CC1
InChIKey: VXAQXIYINHHQBZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 379.53, ALogP 4.73, HBA 5, HBD 0, PSA 38.25, QED 0.62
Compound (SMILES): Nc1nc(Nc2ccc(F)c(Cl)c2)c2ccn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: WPOLFEWBZGRBNE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 501.95, ALogP 5.43, HBA 7, HBD 4, PSA 123.88, QED 0.23
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cnc(N)s3)nc(N3CCOCC3)n2)cc1
InChIKey: BQPZIYSVGQSCET-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.49, ALogP 1.91, HBA 10, HBD 1, PSA 119.59, QED 0.65
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(Cl)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: FUXVRJUZNPKHQZ-JJXFWJPSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 670.19, ALogP 7.77, HBA 10, HBD 2, PSA 102.36, QED 0.12
Compound (SMILES): Oc1ccc(CC2CCc3c(O)cccc32)cc1
InChIKey: IGISUJUESMMGRF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 240.3, ALogP 3.37, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): COc1cccc(CNC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1
InChIKey: SZRXDXXITCTWEX-MVBSHUEISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 573.82, ALogP 8.91, HBA 4, HBD 2, PSA 67.79, QED 0.19
Compound (SMILES): CC(C)CN(c1ccc(-c2c(C(=O)O)ccc3ccccc23)cc1NC(=O)Nc1ccc(Br)cc1F)C1CCCCC1
InChIKey: JQWCVRBITQFSFP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells centrifuged for 10 mins
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 632.57, ALogP 9.55, HBA 3, HBD 3, PSA 81.67, QED 0.18
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(CCc5ccccc5)c4c3)c2c1
InChIKey: IQGRKLZSRNFPGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 424.48, ALogP 5.06, HBA 3, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)C(F)F)CC2)c2ccccc12
InChIKey: XYNHCWNJMCXHAP-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 550.6, ALogP 5.06, HBA 5, HBD 2, PSA 79.36, QED 0.37
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCc2ccc(Cl)cc2Cl)c1)N(O)C(N)=O
InChIKey: PITWJPFQICEVHY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.27, ALogP 3.43, HBA 3, HBD 3, PSA 95.66, QED 0.41
Compound (SMILES): O=C(CC1CCNCC1)Nc1cncc(-c2cc3c(-c4nc5c(-c6cccc(F)c6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: UIPCKHYRBAORDK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 547.6, ALogP 5.09, HBA 7, HBD 4, PSA 137.16, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N2CCC3(CC2)CN(Cc2ccccc2)c2ccccc23)cc1
InChIKey: BPZJZBRIEKEGTO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus expression system using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 455.56, ALogP 3.93, HBA 4, HBD 2, PSA 72.88, QED 0.45
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)[C@H](O)NC4=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: UNTBARAJWLFHCQ-QKDKZOFOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 473.49, ALogP 2.16, HBA 7, HBD 6, PSA 139.97, QED 0.22
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1csc2ccccc12
InChIKey: VJVSHSVLEVBQER-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.58, ALogP 4.03, HBA 6, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): CN(C)c1nc(-c2ccccc2)c2ccccc2n1
InChIKey: LISXCQJNGAEFNA-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.32, ALogP 3.36, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCC(=O)NCc4cccc(c4)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc4cccc(c4)CSCCNC(=O)[C@]4(C)CCCN4C2=O)C(=O)N[C@@H](Cc2c[nH]c4ccc(F)cc24)C(=O)N3)cc1
InChIKey: FLUWFKYTQGWIFL-AHRQDPIESA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1290.55
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1[C@H](O)C[C@H]2c1ccc(F)cc1
InChIKey: CWCGYEXUHVQRDM-PKOBYXMFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid beta (1 to 42 residues) production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.5, ALogP 3.87, HBA 9, HBD 3, PSA 110.01, QED 0.4
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CCCOC2)CC1
InChIKey: DWZCARYLQUBAOL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 433.4, ALogP 3.26, HBA 4, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]3OS(=O)(=O)O)[C@@H](O)[C@H](O[C@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O[C@@H]5O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]5OS(=O)(=O)O)[C@@H](O)[C@H](O[C@H]5[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](O[C@@H]7O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]7OS(=O)(=O)O)[C@@H](O)[C@H](O[C@H]7[C@@H](NC(C)=O)[C@H](O[C@H]8[C@H](O[C@@H]9O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]9OS(=O)(=O)O)[C@@H](O)[C@H](O[C@H]9[C@@H](NC(C)=O)[C@H](O[C@@H]([C@H](O[C@@H]%10O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]%10OS(=O)(=O)O)[C@@H](O)CO)[C@H](O)C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]9OS(=O)(=O)[O-])O[C@@H]8C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])O[C@@H]6C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])O[C@@H]4C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]2OS(=O)(=O)O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: WBBIKJNYIGIEJJ-MHMMQERKSA-A
Target: Coagulation factor IX/VIII (PROTEIN COMPLEX), Homo sapiens
UniProt: P00451
Assay: Inhibition of human citrated plasma iXase (factor 8a-factor 9a complex) preincubated for 2 mins followed by factor 10 addition and measured after 1 min by FXa chromogenic substrate SXa-11 based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 4712.99
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)C3[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)C1
InChIKey: JTOCNQYPFWRTNZ-LHOADCHPSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 14560 nM (pChEMBL 4.840000152587891)
Descriptors: MW 394.51, ALogP 2, HBA 6, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)c(OCc3ccccc3)c(-c3ccccc3)c3ccccc32)cc1
InChIKey: IDCFURJCQRGUOM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 476.53, ALogP 5.41, HBA 5, HBD 2, PSA 80.56, QED 0.24
Compound (SMILES): Cc1ccc2nc(C)c(-c3cc[nH]n3)n2c1
InChIKey: FLABUTFVIDAMFH-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 212.26, ALogP 2.34, HBA 3, HBD 1, PSA 45.98, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)cc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIKey: QXTUKNUVABIJHK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 553.54, ALogP 3.07, HBA 7, HBD 3, PSA 164.97, QED 0.28
Compound (SMILES): C/C(=N\Cc1ccccc1)c1c(O)c2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: XNVKOZLFJIAYJU-YBFXNURJSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 338.32, ALogP 3.42, HBA 6, HBD 1, PSA 105.94, QED 0.34
Compound (SMILES): Oc1ccccc1-c1nnc(N2CCN(c3ccccn3)CC2)o1
InChIKey: HCUYMFWFASKLTP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.36, ALogP 2.16, HBA 7, HBD 1, PSA 78.52, QED 0.79
Compound (SMILES): Nc1nc(NC2CCCCC2)nc2nc(-c3cc(O)cc(O)c3)nn12
InChIKey: KRGLXJMNRMUIKM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 341.38, ALogP 1.92, HBA 9, HBD 4, PSA 134.48, QED 0.57
Compound (SMILES): CSCC[C@H](NCc1oc(CO)cc(=O)c1O)C(=O)O
InChIKey: GZEAQLNHTBGEPS-QMMMGPOBSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.34, ALogP 0.13, HBA 7, HBD 4, PSA 120, QED 0.53
Compound (SMILES): CCN(C)C(=O)OC1CCCN(Cc2ccccc2)C1
InChIKey: UQFYXANPTRIVID-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.38, ALogP 2.74, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(=O)NC
InChIKey: PLHIZHDQYPUMEN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 7471 nM (pChEMBL 5.130000114440918)
Descriptors: MW 467.6, ALogP 4.29, HBA 6, HBD 3, PSA 116.84, QED 0.34
Compound (SMILES): COc1c(/C=C/C(=O)c2ccccc2)cc(OC)c2occc12
InChIKey: KBXSRGLERODXDN-CMDGGOBGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human PMA-differentiated THP-1 cells assessed as reduction in nigericin-induced IL-1beta level preincubated for 30 mins followed by nigericin addition and measured after 1 hrs by Western blot analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.33, ALogP 4.35, HBA 4, HBD 0, PSA 48.67, QED 0.52
Compound (SMILES): COc1cc(OC(F)(F)F)ccc1Oc1cc(OC)c(C(F)(F)F)c(F)c1C(=O)Nc1ccnc(C(N)=O)c1
InChIKey: FTGXJMQFAMEXKW-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK cells applied electrical stimulus 10 Hz for 10 seconds measuring relaxation to the resting state followed by post stimulation by E-VIPR Assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 563.38, ALogP 5.3, HBA 7, HBD 2, PSA 122, QED 0.36
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(I)ccnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: IKAQMHWUYKTXID-QMMMGPOBSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human 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 475.65, ALogP 2.17, HBA 6, HBD 1, PSA 81.29, QED 0.59
Compound (SMILES): CC1NC(=O)N(c2ccc(F)c(C(F)F)c2)C1=O
InChIKey: AGUXHJVYIRGCMH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.2, ALogP 2.21, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cn1nc(-c2ccc(OC[C@H]3CC[C@@H](N)CC3)c(F)c2)c2cnc(N)nc21
InChIKey: MYTYKOZIRPDGSI-BJHJDKERSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA40-induced IL6 production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.43, ALogP 2.65, HBA 7, HBD 2, PSA 104.87, QED 0.73