lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@@H]1CS[C@H]2CS[C@H](CS)N21
InChIKey: ZTWVMVSSSBGFHH-JKUQZMGJSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM1 (unknown origin) assessed as inhibition constant by measuring imipenem hydrolysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 237.37, ALogP 0.82, HBA 5, HBD 2, PSA 40.54, QED 0.7
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4c3cccc(F)c3)n2)cn1
InChIKey: HCKANBJXORAWTC-ROUUACIJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta in human whole blood assessed as inhibition of anti-IgE-stimulated CysLt release in basophils preincubated for 30 mins followed by anti-IgE stimulation and measured after 20 mins
Measurement: IC50 = 2956 nM (pChEMBL 5.53000020980835)
Descriptors: MW 375.41, ALogP 2.36, HBA 7, HBD 0, PSA 73.87, QED 0.7
Compound (SMILES): COC(=O)[C@@H](N)Cc1ccc(Oc2nc(Cl)nc(N3CCCCC3)n2)cc1
InChIKey: BEYCMKKZKNBLNT-AWEZNQCLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.86, ALogP 2.35, HBA 8, HBD 1, PSA 103.46, QED 0.75
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N[C@H]1CC[C@H](NCCC(=O)O)CC1
InChIKey: FUUWBKZJOJEMKI-KZRIWZHQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.51, ALogP 3.83, HBA 3, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(-c4cn[nH]c4)cc3)CCCCC2)cc1
InChIKey: CWMHAEARRTUTJU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.47, ALogP 4.04, HBA 4, HBD 4, PSA 107.11, QED 0.38
Compound (SMILES): FC(F)(F)CC1CN2CCNCc3cccc1c32
InChIKey: RJTYUQILGKNDIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 256.27, ALogP 2.65, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)[C@@H]4CC4(F)F)CC3)c12
InChIKey: OWAGRTBSGRSEOG-NHCYSSNCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.37, ALogP 2.36, HBA 3, HBD 3, PSA 90.64, QED 0.79
Compound (SMILES): CCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12
InChIKey: FTLYKJFALRYIJX-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 548.68, ALogP 5.82, HBA 5, HBD 2, PSA 70.13, QED 0.35
Compound (SMILES): COc1ncccc1-c1nnc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: WHRSCWGOYLLDON-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 332.34, ALogP 1.45, HBA 7, HBD 1, PSA 121.2, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C([C@H](C)c1ccc(OC)c(OC)c1O)=NCC2
InChIKey: MRIXQJHQZAJICE-GFCCVEGCSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human CE2 using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.43, ALogP 3.58, HBA 6, HBD 1, PSA 69.51, QED 0.84
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@H](N3CC(OC4CC4)C3)CC2)c2ncccc12
InChIKey: UPPIIQGDIGOYOH-CEMLEFRQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 563.77, ALogP 4.98, HBA 7, HBD 2, PSA 92.25, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: RTNLYODALOPJJQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 499.55, ALogP 3.73, HBA 5, HBD 3, PSA 121.18, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)nc3ccsc23)c1
InChIKey: MATMLMQAUYFNDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 486.6, ALogP 5.14, HBA 8, HBD 3, PSA 91.41, QED 0.3
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C
InChIKey: SYVURMUJRIEXKO-QAPCUYQASA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.52, ALogP 3.56, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): c1ccc2cc(-c3nnc(N4CCCC4)cc3-c3ccncc3)ccc2c1
InChIKey: ONTJUROYWGHGGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 352.44, ALogP 4.96, HBA 4, HBD 0, PSA 41.91, QED 0.52
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIKey: OBQKGMBQQRJSKJ-LDLYASANSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 535.56, ALogP 4.49, HBA 6, HBD 2, PSA 89.13, QED 0.52
Compound (SMILES): Cc1ccccc1Nc1nc(NCCc2ccccc2)ncc1Cl
InChIKey: WUWWUGUMPASTOV-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.84, ALogP 4.84, HBA 4, HBD 2, PSA 49.84, QED 0.68
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: UPNGVHVWXSPSGY-MJECEPGDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by reduction in measuring IL-17A secretion
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 432.5, ALogP 3.61, HBA 6, HBD 0, PSA 79.11, QED 0.72
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(CN5C(=O)CCC5=O)sc34)c2O1)N1CCNCC1
InChIKey: HDYYKIHPDVFOOZ-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin) by biochemical assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 511, ALogP 3, HBA 7, HBD 1, PSA 91.84, QED 0.54
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccc(F)cc3)CC2)c(=O)c2ccccc12
InChIKey: KGDXDDJVVFUTLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.56, ALogP 1.93, HBA 8, HBD 1, PSA 96.77, QED 0.45
Compound (SMILES): CCN(C(=O)N1CCC(C(=O)c2ccc3cc(C(=O)O)n(C)c3c2)CC1)c1ccc(OC)cc1
InChIKey: IIMAZMNSHUIJDI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human GST-tagged tankyrase 2 autophosphorylation
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 463.53, ALogP 4.43, HBA 5, HBD 1, PSA 92.08, QED 0.55
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIKey: WVDQWAPBMCRMGM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 569.59, ALogP 4.34, HBA 8, HBD 2, PSA 102.93, QED 0.45
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCc5ccc6ccccc6n5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SAUNKPLTNFEVKR-QJMCPCMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 628.17, ALogP 7.58, HBA 6, HBD 1, PSA 67.71, QED 0.21
Compound (SMILES): O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cncc(CO)c3)cc12
InChIKey: HMUYSTSHIXJVRO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in tail current by measuring tail current amplitude measured after deploarization to +20 mV for 2s followed by 1s pulse to -40 mV by whole cell patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 2.27, HBA 5, HBD 3, PSA 100.13, QED 0.64
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: OUGVJYOOQLTTQP-XLQCLRHOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 597.72, ALogP 5.95, HBA 4, HBD 5, PSA 129.33, QED 0.09
Compound (SMILES): CC(C)(OCc1ccncc1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: UAKVHJBAVOYSMM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.43, ALogP 5.08, HBA 3, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): CCOC(=O)c1nnc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: SQBDECJLRQUAMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 31.41 nM (pChEMBL 7.5)
Descriptors: MW 297.29, ALogP 0.56, HBA 7, HBD 1, PSA 125.38, QED 0.82
Compound (SMILES): CC(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RXFBVSDRBYMKRU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 2 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 502.58, ALogP 5.05, HBA 6, HBD 2, PSA 97.6, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc23)cc1
InChIKey: FAZDIAPBCWLARY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in histone H2AX phosphorylation measured after 30 mins by immunofluorescence cytometric assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 435.51, ALogP 2.93, HBA 7, HBD 1, PSA 101.07, QED 0.53
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CCC#N)CC3)c12
InChIKey: YAFSTBFCDFDTKH-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 284.36, ALogP 3.14, HBA 3, HBD 2, PSA 85.33, QED 0.91
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@@H]1B(O)O
InChIKey: UUOZISWTWURDGU-SSDOTTSWSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant N-terminal FLAG-tagged FAP (unknown origin) (38 to 760 residues) expressed in HEK293 cells using AMCC as substrate by fluorescence based assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 214.03
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2cc(-c3cn([C@H]4CC[C@@](C)(O)CC4)c4cnccc34)ccn2)C[C@H](C)O1
InChIKey: DVAPZHWLOXXNFN-CNFHUIMDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His/GST-tagged GSK3beta (2 to 433 residues) expressed in baculovirus infected Sf9 cells using Ulight-glycogen synthase peptide as substrate incubated for 30 mins by TR-FRET LANCE method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.58, ALogP 4.61, HBA 6, HBD 2, PSA 92.51, QED 0.59
Compound (SMILES): Nc1cccc(-c2cc(NC3CCCNC3)c3ccncc3c2)c1
InChIKey: YZAJDKHTPRXEKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 318.42, ALogP 3.65, HBA 4, HBD 3, PSA 62.97, QED 0.65
Compound (SMILES): CC(C)(O)Cn1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)cn1
InChIKey: GVQWGYQWYKPSOI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in mouse NIH/3T3 cells by cell-based luciferase assay
Measurement: IC50 = 215.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 438.53, ALogP 4.01, HBA 9, HBD 2, PSA 99.25, QED 0.55
Compound (SMILES): CC1CN2CCNCc3cc(Cl)cc1c32
InChIKey: NLLVNHYSTXTWTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.72, ALogP 2.37, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O
InChIKey: GXTJETQFYHZHNB-GASCZTMLSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.99, ALogP 3.33, HBA 8, HBD 2, PSA 101.38, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)Nc3ccccc3)cc2)n1
InChIKey: LOZVEFLIYFPCMV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 401.43, ALogP 4.38, HBA 7, HBD 2, PSA 116.16, QED 0.51
Compound (SMILES): Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2ccc(=O)n(C3CC3)c12
InChIKey: JKSZENONXRNKSS-GXTWGEPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells measured after 10 mins by manual patch clamp electrophysiology method
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 329.42, ALogP 2.96, HBA 4, HBD 1, PSA 51.26, QED 0.94
Compound (SMILES): CCn1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(OC)n1
InChIKey: UGAQYDMHQFTUBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK293T cells assessed as reduction in T848 autophosphorylation incubated for 1 hr by MSD assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 355.4, ALogP 2.4, HBA 8, HBD 1, PSA 99.75, QED 0.73
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@@H](c2ccccc2)C1
InChIKey: PPPBWPZMOZTBJL-BJKOFHAPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)/Bid interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 403.52, ALogP 6.19, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): C=CC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: OBBVIHVLZBQAGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.4, ALogP 4.33, HBA 3, HBD 3, PSA 82.8, QED 0.32
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2cccc(F)c2)cc(OC)c1OC
InChIKey: SDPVIFRJWCOAKV-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 485.56, ALogP 3.61, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): COC(=O)c1ccc(C2=CC(=O)C=CC2=O)o1
InChIKey: XGKYLRUKVUHEFO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Binding affinity to SET7 (unknown origin) by SPR analysis
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 232.19, ALogP 1.16, HBA 5, HBD 0, PSA 73.58, QED 0.56
Compound (SMILES): COC(=O)c1cc(C#Cc2cccc(NC(=O)C(=O)O)c2)c(N(C)C)cc1O
InChIKey: OVSBJBPGJKOFJT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.37, ALogP 1.67, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): Nc1nc(-c2ccc(OCCN3CCCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: XPNHHFONXMNCGQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki = 365.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 430.51, ALogP 2.99, HBA 8, HBD 1, PSA 90.68, QED 0.51
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3ccc4ccccc4n3)CC2)c(C)c1
InChIKey: KLWQEQLUGYXNFJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-Di-o-tolylguanidine from sigma-2 receptor in rat liver membranes after 120 mins by scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 373.5, ALogP 4.2, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): c1cn2cc(-c3cnc4cc[nH]c4c3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: IMVFUHWEBMBMBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.55, ALogP 3.54, HBA 8, HBD 2, PSA 86.61, QED 0.41
Compound (SMILES): Oc1cccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: VAEVDYDNEAYIAT-RJKGWOMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 586.73, ALogP 6.52, HBA 6, HBD 2, PSA 75.05, QED 0.23
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5cccnc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DHPJKVWCQIYEME-RXJSGBQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): C=CCOc1c(OC)cc2c3c1-c1cc(NC(=O)CCC)ccc1CC3N(C)CC2
InChIKey: BJPQOIMYVRHCQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) incubated for 90 mins by microbeta counting method
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.53, ALogP 4.75, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccccc1
InChIKey: RQYGALWXJCZPTN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS and nigericin-stimulated human PBMC cells assessed as reduction in IL-1beta release preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with nigericin for 1.5 hrs by ELISA analysis
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 356.45, ALogP 3.17, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): C[C@@H]1CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1C[C@@H](C)O
InChIKey: GVCYHQGCEQPNRF-CEXWTWQISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 19760 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.6, ALogP 4.56, HBA 4, HBD 1, PSA 26.71, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1cccc(NS(C)(=O)=O)c1
InChIKey: FCGKIFRWRKXCSL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 464.34, ALogP 4.29, HBA 6, HBD 2, PSA 97.39, QED 0.53
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1ccccc1C(F)(F)F
InChIKey: CNJDAVIXUMTMCU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.28, ALogP 3.89, HBA 4, HBD 3, PSA 86.32, QED 0.66
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6nc(C)cs6)cc5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: FILLLYJLVXSRAT-ZJOJESOSSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclin-D3 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1064.32
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1O[C@H]1C[C@@H](N)C1)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: SJZSANRUEJZJLR-ZNXRZULTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 484.56, ALogP 4.03, HBA 9, HBD 1, PSA 113.99, QED 0.4
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1cccc(C)c1
InChIKey: RWPMOFHNKBIUEY-OHBSULSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.5, ALogP 3.37, HBA 7, HBD 0, PSA 66.46, QED 0.52
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: DDYZDHRELNHRNM-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.68, ALogP 4.22, HBA 4, HBD 2, PSA 92.47, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: RCSAYGIFQPCHRP-OVYBDDONSA-O
Target: E3 SUMO-protein ligase CBX4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00257
Assay: Binding affinity to CBX4 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1442.68
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIKey: LKJZZRIBHGAVMZ-JOCHJYFZSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Inhibition of human mGluR3 by FLIPR assay
Measurement: IC50 > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 473.43, ALogP 3.94, HBA 6, HBD 2, PSA 106.92, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccccc2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: LAMDRPKVOXXBDI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 414.38, ALogP 4.67, HBA 3, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2[nH]ncc2c1
InChIKey: HQPYTCSGVUTVMA-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP3 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 363.8, ALogP 5.33, HBA 3, HBD 3, PSA 78.01, QED 0.46
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc2c1
InChIKey: FCMHHXZPPWBVRD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 373.37, ALogP 4.96, HBA 5, HBD 1, PSA 98.27, QED 0.4
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2cccc(Cl)c2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: LREGRBRTGMSGOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 520.97, ALogP 6.57, HBA 3, HBD 3, PSA 82.8, QED 0.15
Compound (SMILES): COCC(=O)OC[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: PKYPTCWQZCJDHK-DQTPJUIMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 626.78, ALogP 1.5, HBA 11, HBD 3, PSA 167.41, QED 0.18
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: JZLPRLQRTFDCLM-MQEJUTFJSA-O
Target: E3 SUMO-protein ligase CBX4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00257
Assay: Binding affinity to CBX4 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1484.51
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIKey: SRKGDLYYDIWTBU-SOFGYWHQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.36, ALogP 2.86, HBA 8, HBD 1, PSA 129.61, QED 0.35
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccc2[nH]ncc2c1
InChIKey: HTLMYSKXWHNOPG-HSZRJFAPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Autotaxin LPC Cascade Assay: The efficacy of the Examples described herein, as inhibitors of ATX are demonstrated and confirmed by pharmacological in vitro assays. The following assays and their respective methods are carried out with the compounds according to the present invention. Activity possessed by the compounds may be demonstrated in vivo. Those skilled in the art will appreciate that a variety of assay formats may be used to determine the activity of the compounds of this invention.Autotaxin LPC Cascade Assay:Assay Buffer:100 mM Tris-HCl, pH=9500 mM NaCl5 mM MgCl25 mM CaCl20.05% Triton X 100Reagents:Enzyme Source Stock conc Working conc. Final conc. Autotaxin X-Chem 4.6 μM 20 nM 5 nM LPC Sigma L5254 8 mM in assay buffer 400 μM 100 μM Choline Oxidase Sigma C5896 50 U/mL in water 0.8 U/mL 0.1 U/mL HRP Sigma P8375 1000 U/mL in water 8 U/mL 1 U/mL Ampliflu Red Sigma 90101 100 mM in DMSO 400 μM 50 μM.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 574.58, ALogP 3.77, HBA 5, HBD 2, PSA 101.64, QED 0.45
Compound (SMILES): O=C(CCCc1ccccc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: FJZVNSJPFFBPAG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 355.44, ALogP 5.19, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): COc1ccc(Oc2cc(NCCC(F)(F)F)n3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c(F)c1F
InChIKey: TUJICZXQIMDQDM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 561.51, ALogP 6.04, HBA 7, HBD 2, PSA 89.78, QED 0.24
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1ccccc1Cl
InChIKey: LMSWVJGSEXBYNG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.73, ALogP 3.52, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): c1ccc(-c2cn3cccc(-c4ccccc4)c3n2)cc1
InChIKey: SQWWGVSPWSXMCD-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control
Measurement: IC50 = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 270.34, ALogP 4.67, HBA 2, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): Cn1nnc2ccc3c(NC4CN(c5cc(Cl)ncc5Cl)C4)ncnc3c21
InChIKey: FSAFIWUHPWCKBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 401.26, ALogP 2.91, HBA 8, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): COC(=O)[C@@H](N)Cc1cn(-c2nc(Cl)nc(N3CCCCC3)n2)c2ccccc12
InChIKey: FDJHAIWHVOSEBD-HNNXBMFYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.9, ALogP 2.5, HBA 8, HBD 1, PSA 99.16, QED 0.64
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: LCZZBQHAWHDVGN-UHFFFAOYSA-M
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombinant H3R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.52, ALogP 4.35, HBA 2, HBD 1, PSA 35.8, QED 0.49
Compound (SMILES): COc1cc2c3c(c1OCC1CC1)-c1cc(NS(C)(=O)=O)ccc1CC3N(C)CC2
InChIKey: QOYZJHQPOMNUHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) incubated for 90 mins by microbeta counting method
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 428.55, ALogP 3.61, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4C[C@H]5CC[C@@H](C4)O5)cc3)c2n1
InChIKey: UBDJWLDNVBIAMQ-OYRHEFFESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 437.51, ALogP 4.38, HBA 7, HBD 2, PSA 83.37, QED 0.43
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)NCC(F)(F)F)CC3)n2n1)C1CC1
InChIKey: HKLVVKBSAHBCAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 408.38, ALogP 2.44, HBA 5, HBD 2, PSA 91.63, QED 0.81
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)NCCC1CCN(Cc2ccccc2)C1
InChIKey: CMTMLSVPOYDDFJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human full length C-terminal His6-tagged LTA4H expressed in Escherichia coli BL21 DE3 cells assessed as reduction in amino-4-methylcoumarin formation using L-arginine-7-amino-4-methylcoumarin as substrate incubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 442.6, ALogP 5.23, HBA 3, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCC4C=NNC4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PCSKFQHKWWNIKM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPHB2 (unknown origin) assessed as residual activity incubated for 5 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 524.03, ALogP 4.12, HBA 7, HBD 2, PSA 86.92, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)CN2[C@@H]3CCC[C@H]2C[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)c1
InChIKey: VWUVDDBTGUXEOG-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 497.59, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.55
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2c(C)ccc2CN2CCN(C)CC2)nc1)c1ccccc1
InChIKey: PJPCVVBALDHLAJ-KTMFPKCZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-fused human PDGFRbeta cytoplasmic domain (557 to 1106 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 562.67, ALogP 4.65, HBA 8, HBD 2, PSA 91.73, QED 0.25
Compound (SMILES): Clc1nc(OCc2cn(Cc3ccccc3)nn2)nc(N2CCOCC2)n1
InChIKey: MPQROXMYWXHWMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.83, ALogP 1.58, HBA 9, HBD 0, PSA 91.08, QED 0.63
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: SRKVPMHRTMVFDF-ZFOJSEFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Wistar rat mu opioid receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 601.66, ALogP 0.41, HBA 8, HBD 8, PSA 231.59, QED 0.09
Compound (SMILES): O=C(C1CC1)N1C2CCC1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2
InChIKey: ACZJULCKNQAJHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 assessed as level of phosphorylation in presence of peptide substrate 5FAM-KKSRGDYMTMQUID and ATP by mobility shift assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 401.45, ALogP 1.14, HBA 8, HBD 2, PSA 99.41, QED 0.75
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3ccc(Cl)cc3s2)cc(OC)c1OC
InChIKey: FTLHKUAREZWECG-LDLYASANSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 516.06, ALogP 5.29, HBA 7, HBD 1, PSA 72.92, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)O[C@H]1CN2CCC1CC2
InChIKey: STCLPZTXPMXQOZ-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.83, ALogP 4.93, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC1(C)c2cc(Cl)ccc2C(=O)N1c1cccnc1
InChIKey: ZWRDOKLTPMWRSS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 4276 nM (pChEMBL 5.369999885559082)
Descriptors: MW 272.74, ALogP 3.63, HBA 2, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc3ccccc3c2)cc1
InChIKey: NVEXRVNVTDIFFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 340.45, ALogP 2.82, HBA 3, HBD 2, PSA 72.19, QED 0.68
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(NC(N)=O)ccc1CC3N(C)CC2
InChIKey: XSQCIGZAAGBMFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 377.44, ALogP 2.95, HBA 4, HBD 2, PSA 76.82, QED 0.8
Compound (SMILES): CCNCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: OFCGMFQAVPDEMP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human HeLa cells
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.34, ALogP 2.02, HBA 4, HBD 2, PSA 74.85, QED 0.83
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3CCCC3)c12
InChIKey: WFOYYCHNXIBNJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 217.27, ALogP 2.22, HBA 2, HBD 2, PSA 61.54, QED 0.77
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C2CCCC2)cc1
InChIKey: JBPKSCNDJZGZJC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 928.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 590.51, ALogP 9.18, HBA 6, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): CC(C)n1cc(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)c(C(=O)O)c1
InChIKey: WKSSNATVXNMZGK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor (unknown origin) expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 385.38, ALogP 2.49, HBA 8, HBD 3, PSA 143.37, QED 0.56
Compound (SMILES): COc1ccc([Se]c2cc(-c3ccc(O)cc3)nc3ccc(OC)cc23)cc1
InChIKey: GIPLTXNJPCQLQA-UHFFFAOYSA-N
Target: Cysteine proteinase B (SINGLE PROTEIN), Leishmania mexicana
UniProt: P36400
Assay: Inhibition of Leishmania mexicana rCPB2.8 assessed as inhibition constant using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk double reciprocal plot analysis
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 436.37
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3c[nH]c(-c4ccccc4)n3)CCCC2)cc1
InChIKey: FWWDOIFRDPDMSA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 390.44, ALogP 3.65, HBA 4, HBD 4, PSA 107.11, QED 0.39
Compound (SMILES): O=C(c1ccc2c(cnn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIKey: DQADIUKFZHPHMS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL by fluorometric analysis
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 490.56, ALogP 2.9, HBA 7, HBD 0, PSA 74.57, QED 0.44
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: VOZQRPZNBJISMA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 > 86200 nM (pChEMBL 4.064000129699707)
Descriptors: MW 506.65, ALogP 7.01, HBA 3, HBD 2, PSA 67.43, QED 0.12