lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2c(c1)CCO[C@@]21CCC[C@H](NCC2CCCCC2)C1
InChIKey: UFJMPPHWWOWUFO-PZJWPPBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 313.49, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: XCOKUKCAEQNPST-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 596.68, ALogP 5.17, HBA 7, HBD 2, PSA 128.17, QED 0.27
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)cc1)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: SBOWQYHFJSZUMF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 452.9, ALogP 5.5, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2ccccc2)CC1
InChIKey: JNEJBTWPTZHDRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 377.49, ALogP 3.39, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(O)cc1Br
InChIKey: PPADOCJHADTRTJ-JYRVWZFOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.17, ALogP 3.34, HBA 5, HBD 1, PSA 72.83, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccoc4)cc3)nc2c1
InChIKey: NBFUWZQFLIHYFM-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 328.29, ALogP 5.51, HBA 2, HBD 1, PSA 41.82, QED 0.53
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc4cc(O)ccc4c3Oc3c2ccc2cc(O)ccc32)C(N)=O)NC1=O
InChIKey: BCECQMWEVWXYIY-PARASPEISA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain (unknown origin) expressed in Escherichia coli BL21 (DE23) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 2195.36
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)c2)cc1
InChIKey: BSNLHQAHNBSHIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 561.69, ALogP 6.35, HBA 8, HBD 3, PSA 126.22, QED 0.16
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(F)c(Cl)c3)cc(Cl)cc2[nH]1
InChIKey: HOLQGQSULHMMDX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.15, ALogP 5.06, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC/C(=N\Nc5cccc(Cl)c5)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: AIQJRBPIYOHNHD-AUYNSLCPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 583.3, ALogP 9.5, HBA 4, HBD 2, PSA 53.85, QED 0.35
Compound (SMILES): CC(C)n1c2cc(N3CCN(C)CC3)c(Br)cc2c(=O)c2c3ccc(C#N)cc3[nH]c21
InChIKey: NYMCRPCSTZYLEU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 478.39, ALogP 4.6, HBA 5, HBD 1, PSA 68.06, QED 0.46
Compound (SMILES): Cn1nc(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)c2ccccc21
InChIKey: RQNWPSZZIGGXLJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 495.63, ALogP 4.91, HBA 6, HBD 2, PSA 71.42, QED 0.4
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCCC(=O)O)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIKey: WOZPWDDDWSOHEN-QZYONHEPSA-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 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1458.68
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: XMXKZORVZCSUSS-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 = 99 nM (pChEMBL 7)
Descriptors: MW 612.69, ALogP 5.4, HBA 7, HBD 4, PSA 158.41, QED 0.17
Compound (SMILES): COc1cccc(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1OC
InChIKey: QEGLPUSVIMJFRX-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 401.42, ALogP 4.32, HBA 6, HBD 1, PSA 86.47, QED 0.52
Compound (SMILES): COC1=CC=C(C2=NN(CCCCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)C2CC(C(F)(F)F)=NN12
InChIKey: WOQABYVBVBXNMZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human PDE3A catalytic domain expressed in baculovirus infected sf9 cells using 3H-cAMP as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 600.64, ALogP 4.74, HBA 8, HBD 1, PSA 108.19, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(C(F)(F)F)cc5)c4)no3)cc2)cc1
InChIKey: AKKOPQSCWWOROR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 593.63, ALogP 7.66, HBA 7, HBD 2, PSA 110.01, QED 0.2
Compound (SMILES): CN1CCC(n2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1
InChIKey: MCKQMISPRGQPCT-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.5, ALogP 3.35, HBA 7, HBD 1, PSA 80.87, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@H]2CNCCO2)cc1
InChIKey: WFWOXOUEEDYSLF-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 417.47, ALogP 2.56, HBA 9, HBD 3, PSA 117.01, QED 0.53
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(F)c(Br)c3)ccc(F)c2[nH]1
InChIKey: XOCQCOSNJGIZNF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 367.15, ALogP 4.65, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): Cc1cc(NC2CCc3cc(Cl)ccc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: IWFHYSLDEVNARR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.83, ALogP 4.17, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): O=C(Nc1cc2cc(-c3cnco3)cnc2cn1)[C@H]1CC[C@H](CO)CC1
InChIKey: NQSJBLVQRZBYRB-JOCQHMNTSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 352.39, ALogP 3.02, HBA 6, HBD 2, PSA 101.14, QED 0.75
Compound (SMILES): COc1ccccc1C(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)CC(=O)O
InChIKey: ARIQIXRCACPFFG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 533.42, ALogP 5.97, HBA 4, HBD 2, PSA 88.52, QED 0.29
Compound (SMILES): O=C1c2ccccc2OC(c2ccccc2[N+](=O)[O-])C1(Cl)[N+](=O)[O-]
InChIKey: JYSDDVLMVQZUMR-UHFFFAOYSA-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 348.7, ALogP 3.12, HBA 6, HBD 0, PSA 112.58, QED 0.36
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccccc1Nc1ccccc1
InChIKey: QFRKUURFWZMRAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.89, ALogP 5.54, HBA 2, HBD 3, PSA 56.92, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cccc(Cl)c2)cc1
InChIKey: UQWVGWGUTHRBLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 324.79, ALogP 1.92, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCOCC3)cc2)c2ccccc2N1c1ccccc1
InChIKey: DJRIHPQGQXUHEX-PTGBLXJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 382.46, ALogP 4.74, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: JAKRRRLPFYZNRD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 749.35, ALogP 8.78, HBA 7, HBD 0, PSA 95.34, QED 0.16
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)NCCO)c1cc(-c2ccc(F)cc2F)on1
InChIKey: TYGAMKUVSZBJPM-ICSRJNTNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 476.52, ALogP 2.48, HBA 6, HBD 3, PSA 107.7, QED 0.57
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: ILGOICKJVGZODR-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.4, ALogP 3.72, HBA 5, HBD 0, PSA 52.39, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1
InChIKey: UFAGCJATMFYIDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PIP2 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 540.57, ALogP 1.31, HBA 10, HBD 1, PSA 122.19, QED 0.51
Compound (SMILES): Fc1ccc(CN2CCC3(CC2)NCCc2c3[nH]c3ccc(Cl)cc23)c(F)c1
InChIKey: OWQUMRVFUGBTIX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.89, ALogP 4.74, HBA 2, HBD 2, PSA 31.06, QED 0.65
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)NCCc1ccccn1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: FUNYICLXDJVARY-ZCYQVOJMSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 537.61, ALogP 4.13, HBA 6, HBD 2, PSA 100.36, QED 0.45
Compound (SMILES): Nc1nc2cc(C(F)(F)F)ccn2c1-c1ccc(O)cc1
InChIKey: PJSOHMVQJSKKKZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using di-ubiquitin as substrate by fluorescence based assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 293.25, ALogP 3.31, HBA 4, HBD 2, PSA 63.55, QED 0.72
Compound (SMILES): Cc1noc2c1-c1ccccc1NCC2
InChIKey: DFRXMDCTRDZQPB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 200.24, ALogP 2.62, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc(Br)cc1
InChIKey: QMKNKUCTQSRDGU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 317.14, ALogP 3.93, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(O[C@H]4CCNC[C@@H]4F)n3)cc12
InChIKey: HTCIBTAIOFZTOM-BBRMVZONSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.36, ALogP 2.41, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3ccc(C#N)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: YHOILFILDYVLOR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 388.43, ALogP 5.37, HBA 6, HBD 2, PSA 97.42, QED 0.48
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: IYCYGSLYRLCMMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8339 nM (pChEMBL 5.079999923706055)
Descriptors: MW 419.89, ALogP 3.2, HBA 6, HBD 2, PSA 117.41, QED 0.62
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)NCC(N)=O
InChIKey: IVMUJCKSEXQKPK-SFTDATJTSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.57, ALogP 0.59, HBA 5, HBD 4, PSA 147.62, QED 0.36
Compound (SMILES): CCCCc1cn(-c2ccc(NC(=O)Nc3cc(CCC(C)=O)ccc3C)cc2)nn1
InChIKey: IDBGBNXXSZGCPD-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.53, ALogP 5.08, HBA 5, HBD 2, PSA 88.91, QED 0.51
Compound (SMILES): Cc1cn(CCCCn2cc(-c3cccc(C(=O)NCCCN4CCCC4)c3)nn2)c2ccccc12
InChIKey: DAHJAYUIGZRKJP-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 484.65, ALogP 4.9, HBA 6, HBD 1, PSA 67.98, QED 0.31
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C\C5=C[C@@H]6C[C@H](C5)C6(C)C)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: LSJBNHOHZMQXQG-SCPNOBMWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) expressed in Escherichia coli using 5'-FAM/3'-BHQ1 tagged oligonucleotide as substrate by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 547.63, ALogP 5.44, HBA 10, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): COc1ccccc1C(C)CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12
InChIKey: XUWIMBOVFJGMEM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 489.41, ALogP 6.51, HBA 3, HBD 1, PSA 51.22, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: QBRZQHGUTUCYKZ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-poly GAT as substrate measured after 1 hr by LANCE ULTRA kinase assay
Measurement: IC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 587.61, ALogP 6.57, HBA 7, HBD 3, PSA 122.05, QED 0.2
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@H]1CCC(=O)NCCCC[C@@H](CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)NC(=O)[C@H](C)NC(=O)CN(S(=O)(=O)c2ccc3ccccc3c2)C[C@H](Cc2ccc(O)cc2)NC1=O)S(C)(=O)=O)[C@@H](C)O
InChIKey: FFHCRZFHMWKVRJ-KAUTWLPSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1730.09
Compound (SMILES): CN1CCN(c2ccc(-c3ccn4c(-c5csc6cncnc56)cnc4c3)cc2)CC1
InChIKey: RNVGNVPUVGTLDX-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 426.55, ALogP 4.42, HBA 7, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): Cc1ncn(C2CCN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3Cn3nnc(C)n3)CC2)n1
InChIKey: UWCFRZWASWYPAF-GQCTYLIASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: ATX Assay: Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained from Invitrogen Life Technologies (Paisley, UK) and dissolved in DMSO to 10 mM. Choline oxidase and horseradish peroxidase (HRP) were obtained from Sigma Aldrich (Dorset, UK) and dissolved in HBSS to 20 U/ml and 200 U/ml respectively. All reagents were stored at −20° C. in single use aliquots. All experimental measurements were performed in assay buffer made up immediately prior to use (HBSS, 0.01% BSA essentially fatty acid free).Protein Recombinant human ATX was prepared at Novartis (Basel, CH) in a human embryonic kidney (HEK) cell preparation, and stored in single use aliquots of 26 mg/ml (26 μM) stocks stored at −80° C.Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVision (Fluorescence Intensity/Absorbance Monochromator) or Tecan Infinite 200 PRO series plate reader was used to detect change in fluorescent intensity.Assessing ATX inhibition ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), amplex red (50 μM) and LPC 18:1 (10 μM). Compounds of the invention were prepared as 10 point serial dilutions from 1 μM in duplicate and pre-incubated with ATX at 37° C. for 20 minutes prior to the addition of remaining reagents. The liberated choline was measured from changes in fluorescence intensity (λex 530 nm, λem 590 nm) of the product resurofin at 37° C. every 2 minutes over a 40-minute period. ATX activity was measured as a slope of the linear portion of the progress curve, typically between 14 to 24 minutes.Data analysis Slope data was exported to Graphpad prism (Graphpad software, San Diego, Calif.)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.46, ALogP 2.83, HBA 8, HBD 0, PSA 94.62, QED 0.54
Compound (SMILES): O=C(Cn1nc2ccccn2c1=O)NC(c1ccc(Cl)cc1)C1CC1
InChIKey: OJIPWBKONOQOAZ-UHFFFAOYSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 356.81, ALogP 2.42, HBA 5, HBD 1, PSA 68.4, QED 0.76
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(Br)cc2)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: VIHCHHMLXNNGJR-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 756.7, ALogP 5.27, HBA 8, HBD 2, PSA 150.39, QED 0.21
Compound (SMILES): Cc1cc(N2CC3CCC(C2)C3Nc2nc3n(n2)CCCC[C@H]3c2ccc(F)c(F)c2F)ncn1
InChIKey: XGTZKVXMDSWEOE-XDHZZZRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 483.54, ALogP 4.44, HBA 7, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): Nc1nc2sc(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIKey: SIDIEQMDPONVCD-ZDUSSCGKSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of human RFC expressed in Chinese Hamster MTXRII-OuaR2-4 R2 cells assessed as reduction in cell proliferation after 96 hrs by CellTiter-blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.53, ALogP 1.85, HBA 8, HBD 5, PSA 175.47, QED 0.3
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2Cl)CC1
InChIKey: SKZQMBUCZRTDJU-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 362.26, ALogP 4.73, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): C#Cc1nc(Nc2cccc(CS(=O)(=O)N(C)C)c2)nc2[nH]cnc12
InChIKey: MAPCTMAEGHSABW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.41, ALogP 1.47, HBA 6, HBD 2, PSA 103.87, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c3ccc(C(F)(F)F)cc23)COc2ccccc21
InChIKey: SGRSDLKWAXGMJJ-ZDUSSCGKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human His/GST-tagged RIPK1 (2 to 257 residues) expressed in insect expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.35, ALogP 2.74, HBA 4, HBD 2, PSA 87.32, QED 0.69
Compound (SMILES): Cn1ccc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)cc5)c4=O)cc3F)ncnc21
InChIKey: ZFVNXEVCPCYBSM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 524.49, ALogP 4.99, HBA 8, HBD 1, PSA 103.93, QED 0.34
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: UELBDECXAGAUFY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.4, ALogP 5.64, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CNC(=O)c1cccc(-c2c[nH]c3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc23)c1
InChIKey: GWNJBQVWROOEDN-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.56, ALogP 4, HBA 4, HBD 2, PSA 64.26, QED 0.49
Compound (SMILES): Nc1nc(N2CCC3(CC2)c2ccccc2C[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: LIUGYEURYFTFFQ-MRXNPFEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of dPEG8 peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454, ALogP 3.26, HBA 8, HBD 3, PSA 119.97, QED 0.55
Compound (SMILES): Cc1ccc(-n2cc(C(=O)NCCC3CCCN3C)nn2)cc1
InChIKey: KSVSVIAYGJNSAR-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.41, ALogP 1.79, HBA 5, HBD 1, PSA 63.05, QED 0.91
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(CCc1ccccc1)cn2CCCCCCC(=O)NO
InChIKey: QQVATUGPLDQVGU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.59, ALogP 6.15, HBA 5, HBD 2, PSA 80.29, QED 0.16
Compound (SMILES): C[C@@H]1CN([C@H](C)COc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1
InChIKey: QGKSZOBWZBCZFM-VSKRKVRLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 548.71, ALogP 5.08, HBA 8, HBD 0, PSA 64.38, QED 0.33
Compound (SMILES): CN(C)Cc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1cccnc1
InChIKey: NOHYUFIAPOQBCI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using C-terminus recombinant MBS (654-880 residues) as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.47, ALogP 3.05, HBA 7, HBD 1, PSA 76.58, QED 0.71
Compound (SMILES): Cc1ccc(CCN2CCn3c(nc4ccccc43)C2)cc1
InChIKey: CHDQKEKZQLDCAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 291.4, ALogP 3.4, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CC(C)(O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JZUVTKBHDNIOHD-MIZPHKNDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 599.54, ALogP 5.4, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3cccc(F)c3NC2=O)CC1
InChIKey: GVAXLVWGZFNSQX-SFHVURJKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 621.04, ALogP 4.89, HBA 4, HBD 2, PSA 101.64, QED 0.41
Compound (SMILES): COCCC(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIKey: NRGKJUHDGAKVTP-FUHWJXTLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 599.59, ALogP 4.91, HBA 8, HBD 2, PSA 127.74, QED 0.29
Compound (SMILES): COc1ccc(/C=C2/C(=O)Nc3ccc(NC(=O)CCN4CCOCC4)cc32)cc1
InChIKey: LMQBXZUSPZENHJ-XSFVSMFZSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 407.47, ALogP 2.85, HBA 5, HBD 2, PSA 79.9, QED 0.72
Compound (SMILES): CCCCCCCCNC(=O)c1ccccc1-c1cncc(C(=O)NCCCN2CCCC2)c1
InChIKey: KJFVXTZSNAXFBN-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.65, ALogP 5.05, HBA 4, HBD 2, PSA 74.33, QED 0.38
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccc([N+](=O)[O-])cc4)cc3)ccc2c1.[Br-]
InChIKey: JZSLPIPDHHQWTH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.5, ALogP 4.06, HBA 4, HBD 1, PSA 85.35, QED 0.25
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CC(N)=O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: VJFNAJWMIIUIKO-OXNBKUEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 431.49, ALogP 0.12, HBA 7, HBD 4, PSA 134.35, QED 0.5
Compound (SMILES): c1cncc(-c2cnc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)c1
InChIKey: QWJGMFYJPDCQDL-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 312.34, ALogP 3.56, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)nn(-c2cccc(Cl)c2)c1=O
InChIKey: RSKJOINGMAVYOI-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 550.93, ALogP 3.51, HBA 9, HBD 2, PSA 137.21, QED 0.36
Compound (SMILES): Nc1cc(-c2ccco2)nn1-c1ccc(Cl)cc1
InChIKey: WCCFYIUYTAJWFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of recombinant ovine COX1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 259.7, ALogP 3.37, HBA 4, HBD 1, PSA 56.98, QED 0.77
Compound (SMILES): C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(C)C1=O
InChIKey: QEHPEXFTPOUOLB-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 302.42, ALogP 1.94, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1cc(C(=O)N2CCC(O)C(C)C2)cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12
InChIKey: OCNOOJXWDNGHET-SHYRYGCCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 443.93, ALogP 4.51, HBA 6, HBD 2, PSA 87.83, QED 0.6
Compound (SMILES): O=C(NCCOCCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIKey: BBLIZEVKRMFCNZ-PNQPYDHWSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human C-terminal His-tagged CD73 (27 to 549 residues) expressed in Sf9 cells using [2,8-3H]-AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1047.86
Compound (SMILES): COc1ccc(-c2cccc(COc3cc4c(c(C)c3C)C(=O)C(C3CCCC3)C4)c2)cc1C(=O)O
InChIKey: QNEZRUBKHBQUPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 484.59, ALogP 6.8, HBA 4, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCN(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)C(=O)CCCC[C@@H]4CCSS4)c2c1)CCCC3
InChIKey: QZDXETQFUAMIIN-MGBGTMOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for 15 mins by Ellman's method
Measurement: IC50 = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 760.08, ALogP 8.88, HBA 8, HBD 3, PSA 108.58, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1
InChIKey: SHIZGYSRNOWOJP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 584.72, ALogP 5.94, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)cn2)c2cc(C(=O)O)[nH]c2c1
InChIKey: CUPLNPIWWNSGHN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 328.3, ALogP 3.1, HBA 4, HBD 4, PSA 107.11, QED 0.59
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1cccc(C(N)=O)c1
InChIKey: ZHERGTMEDBPBSO-UIOOFZCWSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 529.64, ALogP 2.72, HBA 5, HBD 4, PSA 147.62, QED 0.28
Compound (SMILES): Cc1ccc([C@@H](N[C@@H](Cc2ccccc2)C(=O)NC2(C#N)CC2)C(F)(F)F)cc1
InChIKey: ZUNYMVNPCXIUAW-RBUKOAKNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.43, ALogP 3.97, HBA 3, HBD 2, PSA 64.92, QED 0.74
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: PAGAPWLHDILYIV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 654.16, ALogP 6.98, HBA 8, HBD 2, PSA 113.28, QED 0.14
Compound (SMILES): O=C(c1cc(F)cc(C(F)(F)F)c1)c1ccnc(N2CCc3c(C(=O)NCCO)cccc32)n1
InChIKey: IYYHBQUEQSSSID-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.41, ALogP 3.28, HBA 6, HBD 2, PSA 95.42, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1cccc(F)c1NC(=O)N2
InChIKey: JBWUCHLNYVBLTG-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 449.49, ALogP 3.74, HBA 7, HBD 3, PSA 94.65, QED 0.56
Compound (SMILES): O=c1cc(OCCCCn2cc(Cn3nc4ccccc4n3)nn2)c2ccccc2o1
InChIKey: UMZXNZKLQPQCEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2093 nM (pChEMBL 5.679999828338623)
Descriptors: MW 416.44, ALogP 3.04, HBA 9, HBD 0, PSA 100.86, QED 0.28
Compound (SMILES): C1=CC[C@H](c2cccnc2)NC1
InChIKey: SOPPBXUYQGUQHE-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human brain alpha7 nAChR expressed in Xenopus laevis oocytes assessed as peak response
Measurement: EC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 160.22, ALogP 1.67, HBA 2, HBD 1, PSA 24.92, QED 0.63
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NC[C@H](C)OCC3CC3)nc2C)ccn1
InChIKey: LNZSBUCMKQZQGT-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.5, ALogP 3.19, HBA 6, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): CS(=O)(=O)SCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
InChIKey: SJAXWQDRHLFICZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A intoxicated in hiPSC-derived neurons assessed as reduction in SNAP-25 cleavage using SNAP-25 as substrate treated 30 mins post toxin addition and measured 7 hrs post toxin addition by Western blot analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 443.37, ALogP 2.56, HBA 6, HBD 3, PSA 112.57, QED 0.22
Compound (SMILES): Cl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)c1ccccc1
InChIKey: CPLZGTDREMPQNS-NKGQWRHHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO-K1 cells assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 20 mins by Microscintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.83, ALogP 3.19, HBA 3, HBD 2, PSA 50.36, QED 0.88