lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: OLFIOHLFVSBURD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 400.45, ALogP 2.6, HBA 6, HBD 1, PSA 73.46, QED 0.63
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: OZFKZRSQOJBXEO-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 496.49, ALogP 3.49, HBA 6, HBD 3, PSA 120.86, QED 0.13
Compound (SMILES): CC(=O)N1CCN(c2nccc3c(-c4ccc5c(c4)CC(=O)N5)c(-c4ccc(F)cc4)nn23)CC1
InChIKey: UERCDXIHPYCAMF-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 470.51, ALogP 3.37, HBA 6, HBD 1, PSA 82.84, QED 0.5
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1/C=C/[N+](=O)[O-]
InChIKey: WHLGNIFNCFMKBY-BQYQJAHWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 313.74, ALogP 3.31, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(c2nccs2)C2=C(CCCC2=O)N1
InChIKey: AYFSVKCQXIPNBT-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.35, ALogP 5.06, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)O
InChIKey: MRGLCDMUTJGVNZ-QXIHQKPUSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 651.72, ALogP 3.96, HBA 8, HBD 4, PSA 159.19, QED 0.16
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: ASTMYBRQVUGTAW-LIBILWKPSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1653.91
Compound (SMILES): N#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccccc4)cc3)cn2n1
InChIKey: RPGJGJRXGBZPLW-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 444.5, ALogP 5.19, HBA 6, HBD 2, PSA 95.11, QED 0.38
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
InChIKey: LGHFURZJMBZNQG-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 673.64, ALogP 8.51, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3Cc3ccccc3F)cc2)cc1CC(=O)O
InChIKey: FPWFNQRLZHTUKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 633.64, ALogP 7.11, HBA 6, HBD 1, PSA 86.35, QED 0.15
Compound (SMILES): O=C1CC(NC(=O)Cc2ccccc2)C(=O)N1
InChIKey: ZTMDMWMWWGOUHX-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 232.24, ALogP -0.24, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)C3CCCCC3)CC2)cc1
InChIKey: TXKXRQGCDVSSHV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.47, ALogP 2.8, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): CNC1CCCN(Cc2ncc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)s2)C1
InChIKey: CCDHLWIXWILVTP-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 446.96, ALogP 3.47, HBA 8, HBD 3, PSA 109.31, QED 0.53
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1
InChIKey: CMEXOVQOSRSISA-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 417.44, ALogP 3.48, HBA 8, HBD 1, PSA 113.89, QED 0.47
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C5(C#N)CC5)nc34)CC2)CC1
InChIKey: SDHKQKBHUPVXAB-KESTWPANSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by cell based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 530.64, ALogP 3.16, HBA 11, HBD 2, PSA 137.12, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4cccnc4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YGVFXEOUMBAWQM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.48, ALogP 1.53, HBA 10, HBD 1, PSA 130.45, QED 0.42
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OC[C@@H](C)O)nc2)cn1
InChIKey: IUJYIMVTOYKANW-CQSZACIVSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.45, ALogP 3.15, HBA 7, HBD 3, PSA 118.49, QED 0.55
Compound (SMILES): O=c1cc(O)c2c(=O)oc3ccc4ccccc4c3c2o1
InChIKey: LSJMJWVAYNKUIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of His6-tagged HIV-1 reverse transcriptase RNase H using 5'-GTTTTCTTTTCCCCCCTGAC-3'-Fluorescein-labeled RNA/5'-CAAAAGAAAAGGGGGGACUG-3'-Dabcyl-labeled DNA as susbtrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 280.24, ALogP 2.76, HBA 5, HBD 1, PSA 80.65, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: UHBSVMRXVMZOGP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.39, ALogP 2.17, HBA 5, HBD 1, PSA 83.88, QED 0.84
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1
InChIKey: PZQCDTFVPWETSB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 352.44, ALogP 4.96, HBA 1, HBD 1, PSA 36.1, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](Cn2c(-c3cc(C)c(O)c(C)c3)nc3ccccc32)CC1
InChIKey: IFJKXFYLNHQQDT-PUZFROQSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.52, ALogP 4.72, HBA 4, HBD 2, PSA 67.15, QED 0.68
Compound (SMILES): CCN(CC)CCn1c(Cc2ccc(OC)cc2)nc2cc(C(F)(F)F)ccc21
InChIKey: AWTFBJQOISNRMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 5, HBA 4, HBD 0, PSA 30.29, QED 0.53
Compound (SMILES): CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: SDZKXVDTGKYNIM-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 527.68, ALogP 2.58, HBA 9, HBD 2, PSA 116.34, QED 0.39
Compound (SMILES): COc1ccc(-c2c(Nc3nccnc3N)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: KWAYQAJEQIKCES-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.55, ALogP 5.15, HBA 8, HBD 3, PSA 123.22, QED 0.29
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(S(=O)(=O)O)ccc4n3CCOC)ccc21
InChIKey: FEIYGMUAGJMYFI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 221.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 449.53, ALogP 4.72, HBA 6, HBD 1, PSA 86.35, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(CCNC(=O)c3sc4nc(C)ccc4c3N)ccc2N2CCNCC2)cc1
InChIKey: MBRZQMVJQZNLNI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.66, ALogP 4.54, HBA 6, HBD 3, PSA 83.28, QED 0.37
Compound (SMILES): COc1ccc(F)c(-c2cc3c(cc2F)[C@H](Oc2cccc([C@H](C4CC4)[C@H](C)C(=O)O)c2)CC3)c1
InChIKey: YAABYOOBHDSLPO-JMUVHQMNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in presence of 100% human serum by microbeta counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.54, ALogP 6.92, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCCCCN(CCCCC)CC(O)c1cc2c(c3ccccc13)CCCC2
InChIKey: HEXZNDLJTGDXON-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.6, ALogP 6.43, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1Oc1nncs1
InChIKey: PZHYZVBBLCRESY-WCIBSUBMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 428.29, ALogP 3.77, HBA 8, HBD 0, PSA 81.62, QED 0.69
Compound (SMILES): Cc1c(C(=O)N2CCc3nc(-c4ccc(Cl)cc4)sc3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BXCAGETWQSFLOR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.96, ALogP 3.49, HBA 8, HBD 1, PSA 101.18, QED 0.42
Compound (SMILES): CCn1nccc1Nc1nc(-c2ccc(-n3cnc(C)c3)c(F)c2)cs1
InChIKey: QJVFENDDASKQHL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 4.4, HBA 7, HBD 1, PSA 60.56, QED 0.57
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIKey: ZOBGAURMTNEBPC-YHLQSZPSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins
Measurement: Ki = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 1828.67
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: GYALGUBWMGGMKN-OXECZZAQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Abz-NleF*-6 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorometric assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 605.8, ALogP 3.74, HBA 8, HBD 3, PSA 140.42, QED 0.32
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(-c4ccc5c(c4)CNC5=O)c(F)cc3s2)o1
InChIKey: BZUIHOHFZQLGFE-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of EL in human HT1080 cells using A10070 as substrate preincubated for 20 min followed by DMPG vesicle doped substrate addition and measured at 20 secs interval for 10 mins by fluorescence assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 488.48, ALogP 1.25, HBA 9, HBD 3, PSA 170.17, QED 0.34
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(Br)cc3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: GZLMFJUFDPMMCT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 45560 nM (pChEMBL 4.340000152587891)
Descriptors: MW 484.4, ALogP 3.13, HBA 6, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): COc1ccc(C2c3ccsc3CCN2C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: XQLPBHGDOZVPQR-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 398.92, ALogP 5.59, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Br)c2)=C/C(=N/O)c2ccccc21
InChIKey: AVBOCGWYLDYRGN-WEHFJGPMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 490.36, ALogP 4.55, HBA 5, HBD 3, PSA 90.79, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5cccc(C)c5)c34)C2)cc1
InChIKey: ZFWYWIOHMJSXCD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.59, ALogP 4.5, HBA 7, HBD 1, PSA 84.42, QED 0.47
Compound (SMILES): COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]2CCCCO2)[C@H]1c1ccccc1
InChIKey: RXYZPHSBEANZSC-DJCPXJLLSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at forskolin-stimulated CFTR F508del mutant in human NHBE cells after 18 to 24 hrs in presence of GLPG1873 by voltage-clamp based assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 564.6, ALogP 5.26, HBA 6, HBD 1, PSA 98.19, QED 0.49
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4c(c3)OC(F)(F)O4)c2c1
InChIKey: QKEXENRSWSQJSH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.29, ALogP 2.37, HBA 7, HBD 1, PSA 110, QED 0.5
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccc(Br)cc2)CC1
InChIKey: MECLZKNUCVTNAZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 428.33, ALogP 3.77, HBA 3, HBD 1, PSA 48.57, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(Cc2nc(-c3ccc(Cl)cc3)nn2Cc2ccccc2)cc1
InChIKey: YMVRSRJFUBUMLC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.88, ALogP 4.36, HBA 5, HBD 2, PSA 80.04, QED 0.36
Compound (SMILES): CC(O)(COc1ccccc1C(F)(F)F)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: BPQMRZSSLFEMFE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at GAL4-DBD fused rat androgen receptor expressed in UAS-bla 293 cells assessed as reduction in R1881-induced activation incubated for 16 hrs followed by fluorescence substrate addition and measured after 2 hrs by beta lactamase reporter gene assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 465.36, ALogP 6.13, HBA 3, HBD 2, PSA 58.56, QED 0.5
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: BBSOLGOZJIEOQG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 339.44, ALogP 2.88, HBA 5, HBD 0, PSA 45.67, QED 0.57
Compound (SMILES): NCc1cc(O[C@H]2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: WBLQWYIWXACLKV-UQKRIMTDSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 462.3, ALogP 4.48, HBA 4, HBD 1, PSA 68.45, QED 0.71
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(-c5noc(=O)[nH]5)ccc4n3CCOC)ccc21
InChIKey: LBFSKTSINNFQOD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 453.5, ALogP 4.82, HBA 7, HBD 1, PSA 90.87, QED 0.39
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn(CCO)nc1-2
InChIKey: GQXGNNGECPLACJ-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 counting method
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 386.54, ALogP 5.12, HBA 5, HBD 2, PSA 67.51, QED 0.62
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)NC3CCNCC3)c2C)cc1F
InChIKey: HRXKNHNQWOZEEQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.48, ALogP 3.49, HBA 6, HBD 2, PSA 91.97, QED 0.62
Compound (SMILES): O=C(CCCCCNCc1ccc(O)c2ncccc12)Nc1ccccc1
InChIKey: UPYVBDNVXUYPAK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 363.46, ALogP 4.23, HBA 4, HBD 3, PSA 74.25, QED 0.5
Compound (SMILES): CC1=CC(O/C=C2\C[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)C2=O)OC1=O
InChIKey: DCXIRULKVHFWQK-JJAKORFHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 548.81, ALogP 8.57, HBA 4, HBD 0, PSA 52.6, QED 0.15
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(Br)cc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: DPAJDIHDDWLILL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.38, ALogP 4.89, HBA 6, HBD 2, PSA 100.88, QED 0.35
Compound (SMILES): CC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(cccc5OS(C)(=O)=O)OC431)C2=O
InChIKey: RJJXUSJIDQPSDH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 67060 nM (pChEMBL 4.170000076293945)
Descriptors: MW 458.53, ALogP 3.39, HBA 7, HBD 0, PSA 95.97, QED 0.5
Compound (SMILES): Cl.O=C(/C=C/c1cccc(Br)c1)Nc1cccc(OCC2CCNCC2)c1
InChIKey: ZVUDDIHXKWHZCM-USRGLUTNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 415.33, ALogP 4.48, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): Brc1csc(CNCCc2nnc[nH]2)c1
InChIKey: IQRJKAYZCLHACQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.19, ALogP 1.96, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCN(c4ccccn4)CC3)c2C)n1
InChIKey: VWOZDOVBWYYSRA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.42, ALogP 0.93, HBA 7, HBD 1, PSA 100.01, QED 0.73
Compound (SMILES): COc1cc(Cl)cc(C)c1Nc1nc2cccc(N(c3ccccc3)C(C)C)c2n1C
InChIKey: PSCNOQYSUBQIGY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.97, ALogP 6.83, HBA 5, HBD 1, PSA 42.32, QED 0.36
Compound (SMILES): c1ccc2cc(COC3C4CCC(N4)C3Oc3ccc(OCCSc4nc5ccccc5s4)cc3)ccc2c1
InChIKey: NDCIMZDNQDARQA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 554.74, ALogP 7.09, HBA 7, HBD 1, PSA 52.61, QED 0.15
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OC(C)C)CC(=O)N1
InChIKey: AFWZYUVXWFBKMD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.46, ALogP 4.09, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(OC)ccc2C(=O)O)c1=O
InChIKey: RGNLAHNPWJNRRK-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.47, ALogP 0.72, HBA 8, HBD 2, PSA 119.79, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4cccnc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KGTQISVDSCUTHM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.56, ALogP 3.06, HBA 9, HBD 1, PSA 114.07, QED 0.42
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccc(Cl)nc4)o3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: TWZQIMBWBKNGCQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.91, ALogP 1.58, HBA 11, HBD 1, PSA 143.34, QED 0.36
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C2CC2)CC3)nc1NC1CCOCC1
InChIKey: MPWQARZLUHZHMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly (Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 450.59, ALogP 3.04, HBA 7, HBD 3, PSA 105.4, QED 0.6
Compound (SMILES): c1ccc(CNCc2nc3c(OCC4CCCCC4)cccc3[nH]2)cc1
InChIKey: WYLXGANWVBGHNU-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.48, ALogP 4.81, HBA 3, HBD 2, PSA 49.94, QED 0.64
Compound (SMILES): Cc1nnc2sc(C(=O)c3ccc(F)cc3F)c(N)c2c1C
InChIKey: FYTYVWGYUISLBJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 319.34, ALogP 3.4, HBA 5, HBD 1, PSA 68.87, QED 0.74
Compound (SMILES): N#Cc1c(N)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1-c1ccco1
InChIKey: PBSWAVQHNZBRMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP production by alphascreen assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 375.41, ALogP 3.06, HBA 7, HBD 2, PSA 142.72, QED 0.65
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: IZCFERYAEIDCSD-SFTDATJTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 4061.31 nM (pChEMBL 5.389999866485596)
Descriptors: MW 447.48, ALogP 5.27, HBA 3, HBD 2, PSA 64.92, QED 0.54
Compound (SMILES): CCCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
InChIKey: WKHLXYQNODPLCL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 315.8, ALogP 3.92, HBA 4, HBD 0, PSA 39.3, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: BUYSUQWVESYSFT-SPEQJPDHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 15.29 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2462.88
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1cccc(Cl)c1
InChIKey: RVFWMPGFWCBERG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 2313.3 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: IMSCKNWFTAMGNX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin)
Measurement: IC50 = 11.97 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.03, ALogP 5.18, HBA 5, HBD 1, PSA 54.82, QED 0.52
Compound (SMILES): N#CN1CCC(Nc2ncc(-c3ccccc3)s2)C1
InChIKey: NGGCAOXWXCYHOJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 540 nm; Emission 590 nm.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.36, ALogP 2.78, HBA 5, HBD 1, PSA 51.95, QED 0.87
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc([C@H]3CC[C@H](C(=O)N(C)C4COC4)CC3)ccc2n1
InChIKey: YEVLRKWQMRXHPQ-MISYRCLQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 526.6, ALogP 6.26, HBA 5, HBD 1, PSA 67.35, QED 0.41
Compound (SMILES): CC(C)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: VCSVDWFKLIDQQW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 352.91, ALogP 5.14, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): Cc1cc(C)cc(COc2cccc(C(=O)C3=C(O)CCCC3=O)c2[N+](=O)[O-])c1
InChIKey: MLRGLUUFJZUZIB-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 395.41, ALogP 4.54, HBA 6, HBD 1, PSA 106.74, QED 0.33
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(S(N)(=O)=O)c2)o1
InChIKey: FFKDFDARKGAWHV-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 480.54, ALogP 1.44, HBA 7, HBD 4, PSA 172.04, QED 0.11
Compound (SMILES): Cc1c(CC(C)C(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1
InChIKey: ZKESDPLLYKBBLM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 491.03, ALogP 6.89, HBA 3, HBD 2, PSA 79.29, QED 0.36
Compound (SMILES): O=C(O)c1cccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)c1
InChIKey: GGIVTSBNFHWZGZ-RUDMXATFSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 3.12, HBA 4, HBD 1, PSA 66.84, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: ALAGLMDRJYRDJQ-JHLBEHPZSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4442.97
Compound (SMILES): Nc1nc2ccc(C(=O)NCc3ccccc3[N+](=O)[O-])cc2s1
InChIKey: OCAITICZPJZAOU-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 328.35, ALogP 2.72, HBA 6, HBD 2, PSA 111.15, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WYKGDEQKZKLTDN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.52, ALogP 2.09, HBA 9, HBD 1, PSA 104.42, QED 0.44
Compound (SMILES): Clc1ccc(-c2noc(-c3ccc(C4=NCCN4)cc3)n2)cc1Cl
InChIKey: AIBVPXWOBQPPNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.22, ALogP 4.06, HBA 5, HBD 1, PSA 63.31, QED 0.77
Compound (SMILES): COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: NXECBTCRSKKHAT-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of recombinant human DNMT1 using biotinylated DNA duplex as substrate measured after 2 hrs in presence of Adomet/[methyl-3H]Adomet by topcount method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.7, ALogP 5.05, HBA 8, HBD 1, PSA 65.99, QED 0.33
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(Br)c3)c3ccc(F)cc23)[C@H](O)[C@@H]1O
InChIKey: GEVVUAXCPLJANF-KSZWDZKGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 634.48, ALogP 2.35, HBA 10, HBD 4, PSA 169.66, QED 0.2
Compound (SMILES): C/C1=C\C[C@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)C2CC1
InChIKey: RLHPCSSGTQNSJN-YMHQTZQXSA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Competitive antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition strychnine-induced intracellular calcium level by measuring strychnine EC50 at 100 uM by FLIPR assay (Rvb = 0.39 +/- 0.08 uM)
Measurement: EC50 = 21720 nM (pChEMBL 4.659999847412109)
Descriptors: MW 250.34, ALogP 2.6, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)C(=O)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UVXPPSJZNGZPMC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.36, ALogP 0.36, HBA 7, HBD 1, PSA 108.6, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(c2ccccc2)N2CCOCC2)cc1
InChIKey: RCZQUWVJXLDDCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 317.9 nM (pChEMBL 6.5)
Descriptors: MW 382.38, ALogP 1.56, HBA 5, HBD 1, PSA 98.93, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2CCC(C(C)(C)C)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: HHDQUQFSUMZLMR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.52, ALogP 3.38, HBA 6, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: XERSXOKKJSQDSZ-YXAPQHGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 782.87, ALogP 5.54, HBA 11, HBD 1, PSA 163.84, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1cc2ccccc2s1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: HHJJKZIHNYWGSB-KJZPFUHASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 776.01, ALogP 3.8, HBA 9, HBD 4, PSA 158.47, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F
InChIKey: PUNWAIOJTMCELI-OFUZFLEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 797.96, ALogP 5.58, HBA 7, HBD 6, PSA 175.97, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2cccc(Br)c2)=N/O)cc1
InChIKey: YGASHOXHYWAOPV-HMMYKYKNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 426.29, ALogP 1.79, HBA 5, HBD 3, PSA 121.85, QED 0.37
Compound (SMILES): CC(C)(C)CC(=O)Nc1nn2c(C(C)(C)C)ccnc2c1-c1ccc(OC(F)(F)F)cc1
InChIKey: SNKATGBJOXUFDQ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 448.49, ALogP 5.97, HBA 5, HBD 1, PSA 68.52, QED 0.53
Compound (SMILES): CC(C)Cc1cn(-c2c(C#N)cccc2C#N)c(-c2cnco2)n1
InChIKey: POYGZPBNHNBNKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 317.35, ALogP 3.47, HBA 6, HBD 0, PSA 91.43, QED 0.73