lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C/C=C/c1ccc(C(C)(C)C)cc1)Cc1coc2ccccc12.Cl
InChIKey: OTSOVGVFPUWJMM-USRGLUTNSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.48, ALogP 5.88, HBA 2, HBD 0, PSA 16.38, QED 0.58
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)c1
InChIKey: AVPDLVUYNSWCKB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.48, ALogP 4.48, HBA 5, HBD 2, PSA 77.24, QED 0.51
Compound (SMILES): C=CC(=O)N1CC[C@H](n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: UBQLTEZUAMOROQ-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.61, ALogP 2.56, HBA 9, HBD 1, PSA 95.83, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LZFUGERBQATMRH-QFNGMZDJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 986.19, ALogP -1.6, HBA 13, HBD 15, PSA 385.03, QED 0.03
Compound (SMILES): CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIKey: MTVYRGXACZGKJC-XCZPVHLTSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 expressed in baculovirus expression system using cAMP as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 728.6, ALogP 5.4, HBA 8, HBD 0, PSA 129.39, QED 0.13
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNCC1
InChIKey: HYRFAZNYCCTVKT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.83, ALogP 2.85, HBA 7, HBD 2, PSA 90.88, QED 0.74
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(OC(F)F)cc3O2)c1
InChIKey: KWNVHMCTCWXXLZ-TZIWHRDSSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del/F508del mutant in primary HBE cells assessed as increase in chloride ion current across apical membrane measured 18 to 24 hrs post compound treatment on basolateral side of cells in presence of channel potentiator GLPG1837 by trans-epithelial current clamp method
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 559.47, ALogP 5.72, HBA 6, HBD 2, PSA 103.32, QED 0.36
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Oc3cccnc3)c2cn1
InChIKey: GKHZEESTUIUGRF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.43, ALogP 4.63, HBA 5, HBD 2, PSA 89.03, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(Br)cc2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: VIDBTFCGVSRXLJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 528.36, ALogP 6.38, HBA 7, HBD 1, PSA 86.48, QED 0.27
Compound (SMILES): COCCOc1cccc(Cn2nc(C)c3cc(C(=O)N4CCN(c5ccc(C(C)=O)cn5)[C@H](C)C4)sc32)c1
InChIKey: PUPMNXBFTVWIDT-LJQANCHMSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-fused human ERRalpha expressed in HEK293 cells assessed as inhibition of transcriptional activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 547.68, ALogP 4.43, HBA 9, HBD 0, PSA 89.79, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: PRUBEBCKVHQBST-GMAHTHKFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 469.56, ALogP 3.46, HBA 6, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CN(c1ccc(S(N)(=O)=O)cc1)c1nc(-c2ccc(O)c(C(N)=O)c2)cs1
InChIKey: AVPQPDLAQHUNMT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 404.47, ALogP 2.03, HBA 7, HBD 3, PSA 139.61, QED 0.59
Compound (SMILES): c1cc(OC[C@H]2CCCN2c2ncnc3[nH]cnc23)c2ccncc2c1
InChIKey: QPVQIYYFNNDMOE-CQSZACIVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 346.39, ALogP 2.95, HBA 6, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC(F)(F)F)nnc4c3Cl)cc2F)c(C)n1
InChIKey: HNBRTQIXHACHHR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 450.82, ALogP 6.1, HBA 5, HBD 0, PSA 52.31, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(Oc3ccccc3C(C)(C)CO)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: SPYSHPBCDRCXTK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 540.62, ALogP 7.08, HBA 5, HBD 4, PSA 117.12, QED 0.18
Compound (SMILES): NC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZHLHOYCEJNEVGW-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/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.36, ALogP 3.7, HBA 2, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)OC
InChIKey: FXDJDINFOWWYBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 592.7, ALogP 6.57, HBA 7, HBD 3, PSA 118.53, QED 0.16
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(OCc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIKey: KWUPJJRLDZVPJH-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.62, ALogP 5.46, HBA 6, HBD 1, PSA 72.8, QED 0.36
Compound (SMILES): CC(c1ccc2ncc(-c3ccc(F)cc3)cc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XMKDIWMMKVZZDB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 450.48, ALogP 4.59, HBA 8, HBD 0, PSA 87.2, QED 0.39
Compound (SMILES): NC1CCN(c2nc(Nc3cc(-c4ccccc4)[nH]n3)c3cc(Cl)ccc3n2)CC1
InChIKey: HSWPYWJLTHVCAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 419.92, ALogP 4.34, HBA 6, HBD 3, PSA 95.75, QED 0.45
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCOCC3)nc2)c1)C(=O)NC(=N)N.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: OPNUSNKQHYGBBW-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.43, ALogP 1.02, HBA 6, HBD 3, PSA 120.46, QED 0.55
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(-c3nc4c([nH]3)CN(C(C)=O)CC4)n[nH]c2c1
InChIKey: WRUDXZXEQPEDCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 401.47, ALogP 3.79, HBA 4, HBD 3, PSA 97.9, QED 0.49
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)CC(NCc1ccccn1)CC3
InChIKey: RGDYRMYIIUBABB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 452.58, ALogP 4.7, HBA 6, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1[nH]c2ccccc2c1F
InChIKey: NRDIDWMAFSBDIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 312.39, ALogP 4.01, HBA 1, HBD 2, PSA 44.89, QED 0.86
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3Cc4ccccc4C(C(=O)NO)C3)cc2)c2ccccc2n1
InChIKey: LMYWRRKEGASWBS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 503.58, ALogP 3.92, HBA 6, HBD 2, PSA 108.83, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCCN1CCN(c2ncccn2)CC1
InChIKey: DTOLYZUHZIFFNK-FYWRMAATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 597.8, ALogP 5.74, HBA 7, HBD 0, PSA 71.03, QED 0.17
Compound (SMILES): Cc1nc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2)ccc1S(C)(=O)=O
InChIKey: HRBREEFPWISDOT-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.63, ALogP 2.8, HBA 8, HBD 1, PSA 100.04, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JZBONFUEVVGEEP-DGQINKMXSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1511.76
Compound (SMILES): O=C(CCc1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: YCHHLNUILPSKGG-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.54, ALogP 3.68, HBA 6, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccc(=O)n(C)n2)C(=O)O3)ccc2c1COC2=O
InChIKey: NVFAVVXEHXCKRD-SFHVURJKSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 454.48, ALogP 1.28, HBA 9, HBD 1, PSA 114.2, QED 0.69
Compound (SMILES): CCC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: BYCFKWQXKQNWSN-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 605.62, ALogP 6.75, HBA 7, HBD 5, PSA 137.14, QED 0.14
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4ccc(OC(F)(F)F)cc4)cs3)cc2)no1
InChIKey: CXSQOJWYWRONOK-LMOVPXPDSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SPHK1 using sphingosine as substrate after 30 mins in presence of gamma-[32P]-ATP by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 529.55, ALogP 5.4, HBA 8, HBD 3, PSA 126.18, QED 0.21
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CCc1cccc(c1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: IUESGJBANBDYCV-JHVZDVHPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using peptide substrate by spectrophotometry
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 638.09, ALogP 4.88, HBA 9, HBD 4, PSA 168.81, QED 0.2
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@H](NC(=O)C3CCCN(C)C3)CC2)c2ccc(-c3ccccc3)cc2n1
InChIKey: FLGZPYKXGSMERW-FBQBJMIQSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 500.69, ALogP 5.3, HBA 6, HBD 3, PSA 82.18, QED 0.41
Compound (SMILES): CS(=O)(=O)Cc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: MHYAOLSAOUTBMD-HXUWFJFHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 389.52, ALogP 2.77, HBA 5, HBD 1, PSA 66.84, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c(O)c1
InChIKey: BYFDIQKCADADCS-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 by SPR assay
Measurement: Kd = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 550.69, ALogP 4.44, HBA 10, HBD 2, PSA 124.16, QED 0.14
Compound (SMILES): Cl.Oc1ccc(CCN(CCc2cccc(O)c2F)CC2CCC2)cc1
InChIKey: QQXWRGHNORSIMS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 343.44, ALogP 4.12, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2ccc(F)cc2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: DWRTUKKODYKWBE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5A SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 570.36, ALogP 2.72, HBA 7, HBD 6, PSA 200.95, QED 0.19
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(F)ccc2[nH]c1=O
InChIKey: XQTDJNBPGMUXGU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 419.5, ALogP 4.05, HBA 4, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(C)C)c2)CC1
InChIKey: FEFYRZOTYUDMIE-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 421.63, ALogP 6.5, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1cc(N)nc(N)c1
InChIKey: FVYMQIMEKWCWAK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.64, ALogP 3.54, HBA 8, HBD 4, PSA 125.27, QED 0.23
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@H](C)CC[C@@H]2C1(C)C
InChIKey: MNZMRAHXZNIJJF-AFDQGMCCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.61, ALogP 7.32, HBA 3, HBD 0, PSA 39.19, QED 0.46
Compound (SMILES): Fc1ccc(OC[C@H]2CCCN2c2ncnc3[nH]cnc23)cc1
InChIKey: IQRDKCVIPSPHJN-GFCCVEGCSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 313.34, ALogP 2.54, HBA 5, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(Cl)ccc32)cc1
InChIKey: FLFDQPVCPTUSNL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.88, ALogP 4.25, HBA 4, HBD 1, PSA 76.37, QED 0.68
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)c1
InChIKey: QFKOGTHTOSEUEO-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 607.59, ALogP 5.2, HBA 7, HBD 0, PSA 108.95, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc2ccccc2c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WOFISAQILJQSAW-BXHYZMNOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to human N-terminal biotinylated SIRT5 by surface plasmon resonance spectroscopy
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 1225.43
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(C(F)(F)F)c1)C(=O)c1noc2ccccc12
InChIKey: IRGZNIOJFWHNLH-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 392.72, ALogP 4.67, HBA 6, HBD 1, PSA 91.28, QED 0.4
Compound (SMILES): C[C@@H](O)[C@H](NCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIKey: DTJYVNPGWIWNMI-KDOFPFPSSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.38, ALogP 1.43, HBA 4, HBD 4, PSA 81.59, QED 0.38
Compound (SMILES): CCCCCC[C@@H]1C(=O)O[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: QTYRAQXICRIBLH-HSNHEXMOSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS thioster domain preincubated for 30 mins followed by 4-methylumbelliferyl heptanoate substrate addition measured every 5 mins for 60 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 623.75, ALogP 4.33, HBA 8, HBD 3, PSA 149.13, QED 0.12
Compound (SMILES): CCN1[C@@H](C(=O)NC23CCC(C(=O)O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIKey: YJCZPJQGFSSFOL-MNZPCBJKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 642.6, ALogP 6.81, HBA 4, HBD 3, PSA 98.74, QED 0.33
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(C)c(=O)n1Cc1ccccc1
InChIKey: AUQAKFULDVAPGV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.35, ALogP 1.4, HBA 7, HBD 0, PSA 70.53, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: YAOYVLVWHMJTDO-QYDYLWNGSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 685.85, ALogP 3.43, HBA 8, HBD 7, PSA 199.39, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: SEGXUNJRVJCXMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 375.44, ALogP 0.98, HBA 5, HBD 4, PSA 125.68, QED 0.47
Compound (SMILES): C[C@H]1COCCN1c1cc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nn2ccnc12
InChIKey: JDBFJYXPPSRGTL-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human N-terminal FLAG-tagged mTOR (1362-end residues) in presence of [gamma33P]ATP after 40 mins
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 429.48, ALogP 3.66, HBA 7, HBD 2, PSA 96.68, QED 0.51
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4cccnc4F)cc3)c(N)c2c1C
InChIKey: BPGQEZBPFDQHIA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2ccc(NC3CCNCC3)cc2C1
InChIKey: HQHMYMINMCVYMC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Binding affinity to N-terminal His6-SUMO tagged recombinant human PDK2 by isothermal titration calorimetry
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.48, ALogP 1.97, HBA 6, HBD 4, PSA 101.9, QED 0.64
Compound (SMILES): COc1ccccc1CN(C)CCCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: DLIDTJGOOIAFNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 562.62, ALogP 4.21, HBA 9, HBD 2, PSA 119.7, QED 0.23
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2C)CC[C@]314
InChIKey: FLKWUZZPFJRMBG-DLMSQGOKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 590.7, ALogP 3.68, HBA 7, HBD 1, PSA 109.52, QED 0.44
Compound (SMILES): COc1ccc(C(=O)C(CC2CCN(Cc3ccccc3)CC2)C(C)=O)cc1OC
InChIKey: ZIAWLNILNATLHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 409.53, ALogP 4.39, HBA 5, HBD 0, PSA 55.84, QED 0.45
Compound (SMILES): CC(C)c1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)c1
InChIKey: YVFSNJNTIVOKAV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 498.68, ALogP 4.72, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4cnc(Cl)n4C)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: FNEXNNPUNHJMRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 492.97, ALogP 3.01, HBA 8, HBD 1, PSA 114.65, QED 0.47
Compound (SMILES): Cc1cc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: NAYXNYHSSNTNLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 506.02, ALogP 5.76, HBA 4, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc3ccccc3c2)c1
InChIKey: ASBMTSPEURSTKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.86, ALogP 6.8, HBA 1, HBD 2, PSA 41.13, QED 0.41
Compound (SMILES): COc1ccc(CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OC
InChIKey: RUXUXXGSLJSRTL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.92, ALogP 5.44, HBA 4, HBD 1, PSA 43.38, QED 0.6
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Cc2ccccc2)c1)C(=O)O
InChIKey: XBJDNWWMNKQBSJ-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 571.56, ALogP 4.27, HBA 8, HBD 3, PSA 154.61, QED 0.12
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(NCCN3CCOCC3)c12
InChIKey: SMAPSWRBVRFUNP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.33, ALogP 0.16, HBA 7, HBD 3, PSA 115.88, QED 0.73
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCCCC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: XHVUZDPSSIZFMD-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 517.6, ALogP 7.4, HBA 3, HBD 1, PSA 45.23, QED 0.29
Compound (SMILES): CC1(C)NC(=O)c2c(F)cc(Nc3ccncn3)c(=O)n21
InChIKey: DWHJLJMQWMLRNN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed in baculovirus expression system using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 289.27, ALogP 0.96, HBA 6, HBD 2, PSA 88.91, QED 0.86
Compound (SMILES): COCCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: GSYGTKXBSHINHC-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by caliper assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 477.59, ALogP 3.83, HBA 8, HBD 4, PSA 108.4, QED 0.24
Compound (SMILES): C[C@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIKey: HNKLUXSZXIDIAN-NWDGAFQWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.63
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCNC3)nc21
InChIKey: DLDXMINZRQNSDI-CQSZACIVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.92, ALogP 3.55, HBA 8, HBD 4, PSA 105.71, QED 0.49
Compound (SMILES): COc1cc(C2(CF)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: OOCNXIMGJUAVSX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 563.47, ALogP 8.35, HBA 4, HBD 0, PSA 27.05, QED 0.21
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3n2-c2ccccc2)o1
InChIKey: ZZMZUMDFPGVDAJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.46, ALogP 3.12, HBA 6, HBD 1, PSA 97.44, QED 0.55
Compound (SMILES): N#Cc1c(N=Cc2ccco2)c(C(=O)Nc2ccccc2)n2c1CCC2
InChIKey: URSYQRZVYWARTG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 344.37, ALogP 3.9, HBA 5, HBD 1, PSA 83.32, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: FYVIFNLHCUTEBN-BPXGVECKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 828.74, ALogP 0.96, HBA 8, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): COCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: JJBTZAOLOUXXSD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.17, ALogP 2.28, HBA 7, HBD 3, PSA 104.8, QED 0.23
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)N3CCC(N)C3)nc12
InChIKey: WHEDMAICUFWICE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 273.3, ALogP -0.16, HBA 4, HBD 3, PSA 118.1, QED 0.7
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3C(F)F)sc3cc(O)ccc23)cc1
InChIKey: UIUMEJOAAFSJSD-KPKJPENVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 438.45, ALogP 7.1, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@H](C)N)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: OKYHOBSZADFCSF-IFYLCWDUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 591.88, ALogP 8.09, HBA 5, HBD 1, PSA 78.62, QED 0.35
Compound (SMILES): CC(CO)C/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: JEADEAZMTYQUGS-DQSJHHFOSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused mouse ERRgamma ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.58, ALogP 5.31, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): Cc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1
InChIKey: QLPBXLUVFUQXLE-CONSDPRKSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 524.78, ALogP 5.83, HBA 3, HBD 1, PSA 30.87, QED 0.24
Compound (SMILES): C[C@@H]1CN(C(=O)C(C)(C)O)C[C@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: NMPCSALLBCPIRX-BGYRXZFFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as suppression of CD69 expression incubated for 60 mins
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 558.69, ALogP 3.39, HBA 10, HBD 2, PSA 127.04, QED 0.38
Compound (SMILES): CN(CCc1ccc(C2CC2)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: AGFTURTXLJUQAU-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1545 nM (pChEMBL 5.809999942779541)
Descriptors: MW 340.48, ALogP 2.41, HBA 5, HBD 2, PSA 74.07, QED 0.84
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N(C)CCN5CCCC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: LIGPIGAGCDCBGQ-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 497.6, ALogP 3.67, HBA 7, HBD 0, PSA 70.79, QED 0.39
Compound (SMILES): Cc1cc2nn1CC/C=C/COc1ccc(cc1Cl)C[C@@H](C(=O)NC1(C#N)CC1)NC2=O
InChIKey: AZDILRCJGPIBEA-BWDYHRDRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.93, ALogP 2.7, HBA 6, HBD 2, PSA 109.04, QED 0.68
Compound (SMILES): CN1CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: HWTRXDHEJRPGBM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.97, ALogP 3.88, HBA 6, HBD 2, PSA 74.33, QED 0.69
Compound (SMILES): NC(=S)N/N=C(\c1cc(O)cc(O)c1)c1cc(Br)cc(Br)c1
InChIKey: JYPVUHROLLUJIR-AQTBWJFISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin-B using Z-RR-AMC as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.14, ALogP 3.21, HBA 4, HBD 4, PSA 90.87, QED 0.33
Compound (SMILES): CNCCc1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
InChIKey: UBXWHWZWWVQYGU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 504.06, ALogP 4.88, HBA 8, HBD 3, PSA 105.24, QED 0.36
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc2N1
InChIKey: VAGLBALSMGUHAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 453.54, ALogP 3.03, HBA 7, HBD 2, PSA 83.5, QED 0.62
Compound (SMILES): COc1cccc(CC[N+](C)(C)C)c1.O=C[O-]
InChIKey: IWYIVUSCDFVNHC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 194.3, ALogP 1.94, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): C[n+]1c2ccccc2c(-c2c(O)ccc3ccccc23)c2ccccc21.F[B-](F)(F)F
InChIKey: IIUWPXLRLXWQNY-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 336.41, ALogP 5.34, HBA 1, HBD 1, PSA 24.11, QED 0.32