lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCc2ccc3c(-c4cccc(Cl)c4)c[nH]c3c21
InChIKey: XZCWNSGWBUAUOO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 282.73, ALogP 3.73, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]2CN(C(CO)CCl)C[C@H]2[C@@H]1CCCB(O)O
InChIKey: RIYMHZFKFRETBF-MFLJAEDOSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 348.64
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCC(c4cc(C)nc(C)c4)C3)C2)s1
InChIKey: QAOAYPONOBQXBD-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 384.55, ALogP 4.27, HBA 5, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): CCCCCCCCn1c2ccc(C(C)=O)cc2c2cc(C(=O)/C=C/c3ccc(Cl)cc3)ccc21
InChIKey: AVWRRVUHLBRJHW-WOJGMQOQSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate incubated for 15 mins by indophenol method
Measurement: IC50 = 24680 nM (pChEMBL 4.610000133514404)
Descriptors: MW 486.06, ALogP 8.91, HBA 3, HBD 0, PSA 39.07, QED 0.12
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCC/C=C/C2
InChIKey: QQCOGXXQLQGBJS-HNQUOIGGSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 480.42, ALogP 6.02, HBA 6, HBD 2, PSA 75.62, QED 0.33
Compound (SMILES): OC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: HBTFDMIGXUNMLN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.31, ALogP 1.61, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cnccn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
InChIKey: CQRCLEJSVKSIGI-KCHLEUMXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 627.7, ALogP 3.27, HBA 9, HBD 4, PSA 172.75, QED 0.14
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
InChIKey: WGVOYLASLCCKAR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 530.08
Compound (SMILES): CN1CCN(CCCN2CCc3c(sc4ncnc(Nc5ccc(N(C)C)c(NC(=O)c6cccs6)c5)c34)C2)CC1
InChIKey: KIYVCKUPOOCBTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin) using biotinylated CTnI as substrate by HTRF analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 590.82, ALogP 4.81, HBA 10, HBD 2, PSA 79.87, QED 0.29
Compound (SMILES): CC1NCCCC1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: RZDDODLDFHUUSO-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.85, ALogP 3.83, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)N(C)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)OC2
InChIKey: QYPYSTFFWLEEKI-MKMNVTDBSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 525.95, ALogP 6.29, HBA 5, HBD 0, PSA 65.07, QED 0.3
Compound (SMILES): COc1cccc(-c2nnc3n(Cc4ccc(C(=O)N5CCC[C@H]5C(=O)O)cc4Cl)c(=O)c4ccccc4n23)c1O
InChIKey: SUGSJIDJUCFQEX-QFIPXVFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 573.99, ALogP 3.82, HBA 9, HBD 2, PSA 139.26, QED 0.31
Compound (SMILES): O=C(Cn1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: ZXTDRDSODSQYLK-OMNLYPNUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed PBR322 plasmid DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 739.78, ALogP 0.62, HBA 15, HBD 6, PSA 215.74, QED 0.12
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(C(N)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: IMJIVOZQFAVHQD-UHFKCPIBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 530.07, ALogP 5.15, HBA 5, HBD 2, PSA 91.03, QED 0.46
Compound (SMILES): COCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: LIBCGSOYQOBXJL-OXUKXLDXSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.55, ALogP 5.83, HBA 7, HBD 1, PSA 82.3, QED 0.34
Compound (SMILES): CCC(C)c1ccc(NC(=O)CCCCCN2CCN(c3ccccc3OC)CC2)cc1.Cl
InChIKey: HDPUDIPOIFUECM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.63, ALogP 5.53, HBA 4, HBD 1, PSA 44.81, QED 0.47
Compound (SMILES): COc1ncc(Oc2c(Cl)cc(NC(=O)CC3CCN(S(C)(=O)=O)CC3)cc2Cl)cc1C(C)C
InChIKey: CMWKFXBFRJPOBS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 530.47, ALogP 5.31, HBA 6, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): Cc1c(Cc2ccc(OC(F)(F)F)cc2)c(=O)oc2cc(OCC(O)CNc3nccs3)ccc12
InChIKey: MVVYPEYNJOYHLG-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.5, ALogP 4.9, HBA 8, HBD 2, PSA 93.82, QED 0.31
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN([C@H]4CC[C@H](O)CC4)C(=O)C3)cc2n1
InChIKey: WIHLKPKLRVMCCD-MEMLXQNLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 575.74, ALogP 3.38, HBA 10, HBD 1, PSA 99.85, QED 0.37
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(CC(F)(F)F)c1sc(C)nc1C(=O)N2C
InChIKey: ZRBJJPXTVPMZGH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 631.73, ALogP 4.5, HBA 11, HBD 1, PSA 93.2, QED 0.42
Compound (SMILES): Cc1cc2nc(N3CCC(Oc4ccc(OC(F)F)cc4F)CC3)c(NC(C)C)nc2cn1
InChIKey: PAKVRKOSYAEHKT-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 461.49, ALogP 4.94, HBA 7, HBD 1, PSA 72.4, QED 0.53
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2ccccc2S(N)(=O)=O)sc2nc3ccccc3n12
InChIKey: QACGZBCIURXSOD-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 412.5, ALogP 3.31, HBA 7, HBD 2, PSA 106.56, QED 0.39
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)c1
InChIKey: NEGXFRQUZXZNID-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.68, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(Sc3c[nH]c4ccccc34)cc(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: INKLNVHALRCDKV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 565.7, ALogP 6.08, HBA 7, HBD 3, PSA 98.41, QED 0.2
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1OCC1CCCC1)Nc1cccc2[nH]c(=O)ccc12
InChIKey: MYCOAJOURWEFEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 460.46, ALogP 4.83, HBA 4, HBD 3, PSA 96.11, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1COC(C)(C)C2
InChIKey: ITEKWXIXZAPHLA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.58, ALogP 5.36, HBA 5, HBD 2, PSA 59.59, QED 0.52
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3ccc(Cl)cc3c2=O)cc1
InChIKey: IMHMUHMELFJCBS-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.81, ALogP 2.33, HBA 6, HBD 1, PSA 86.11, QED 0.74
Compound (SMILES): CN(C)Cc1[nH]c2ccccc2c1[C@H]1NC(=O)c2ccc(O)cc21
InChIKey: MPCMVISHWIWVIQ-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GCP-KRAS G12D (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 2.77, HBA 3, HBD 3, PSA 68.36, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(Br)cc23)cc1
InChIKey: PESSDQDERPAVNH-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus infected Sf9 cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 408.26, ALogP 5.01, HBA 4, HBD 3, PSA 74.25, QED 0.25
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](O)[C@]1(C)O
InChIKey: YSQICYAVGRGRCW-CPBVFMMISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 468.5, ALogP 3.88, HBA 6, HBD 4, PSA 121.36, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)cc1
InChIKey: NSGJWVVFFNBRGB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 7.57 nM (pChEMBL 8.119999885559082)
Descriptors: MW 388.45, ALogP 5.19, HBA 5, HBD 1, PSA 72.2, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccoc1
InChIKey: WDAJBXDNCGOTFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 412.41, ALogP 5.4, HBA 5, HBD 2, PSA 96.7, QED 0.47
Compound (SMILES): CN1CCC(n2cc(NC(=O)c3n[nH]c4ccc(-c5cnn(C)c5)cc34)cn2)CC1
InChIKey: DQWBYCBUTPEWFQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Assay: GSK3β: Each compound is dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 11-point dose-response curves from 10 M to 0.0003 M) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 1536-well black-walled round bottom plates (Corning).The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as ratio of coumarin emission/fluorescein emission.Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions.After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.48, ALogP 2.68, HBA 7, HBD 2, PSA 96.66, QED 0.55
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(CCN(C)C)CC3)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: VENBOQULCZPZRI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 480.62, ALogP 1.73, HBA 9, HBD 2, PSA 98.63, QED 0.65
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LUMCBFHEUIRYEI-XHPWGDQZSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 419.61, ALogP 5.61, HBA 3, HBD 2, PSA 89.62, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2ccc(-c3ccccc3)cc2)cc1O
InChIKey: WKSCDDRDKBQPHE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: EGLN-1 Activity Assay : The EGLN-1 (or EGLN-3) enzyme activity is determined using mass spectrometry (matrix-assisted laser desorption ionization, time-of-flight MS, MALDI-TOF MS for assay details, see reference (Greis et al., 2006). Recombinant human EGLN-1-179/426 is prepared as described above and in the Supplemental Data. Full-length recombinant human EGLN-3 is prepared in a similar way, however it is necessary to use the His-MBP-TVMV EGLN-3 fusion for the assay due to the instability of the cleaved protein. For both enzymes, the HIF-1C. peptide corresponding to residues 556-574 (DLDLEALAPYIPAD DDFQL) is used as substrate. The reaction is conducted in a total volume of 50 uL containing TrisCl (5 mM, pH 7.5), ascorbate (120 uM), 2-oxoglutarate (3.2 uM), HIF-1C. (8.6 uM), and bovine serum albumin (0.01%). The enzyme, quantity predetermined to hydroxylate 20% of substrate in 20 minutes, is added to start the reaction. Where inhibitors are used, compounds are prepared in dimethyl Sulfoxide at 10-fold final assay concentration. After 20 minutes at room temperature, the reaction is stopped by transferring 10 LIL of reaction mixture to 50 LL of a mass spectrometry matrix Solution (C-cyano-4-hydroxycinnamic acid, 5 mg/mL in 50% acetonitrile/0.1% TFA, 5 mM NHPO). Two micro liters of the mixture is spotted onto a MALDI-TOF MS target plate for analysis with an Applied Biosystems (Foster City, Calif.) 4700 Proteomics Analyzer MALDI-TOF MS equipped with a Nd:YAG laser (355 nm, 3 ns pulse width, 200 HZ repetition rate). Hydroxylated peptide product is identified from substrate by the gain of 16 Da. Data defined as percent conversion of Substrate to product is analyzed in GraphPad Prism 4 to calculate ICso values.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 402.41, ALogP 2.7, HBA 5, HBD 3, PSA 108.75, QED 0.55
Compound (SMILES): N#Cc1cccc(CCCc2cc(=O)c3c(O)cccc3o2)c1
InChIKey: HRMVWCMITUAMCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) assessed as inhibition of 5HT-indued response by calcium mobilization assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.33, ALogP 3.55, HBA 4, HBD 1, PSA 74.23, QED 0.8
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1CCS(=O)(=O)CC1
InChIKey: LOOWXSUDJJEUCC-JBRSBNLGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in human Jurkat cells luciferase reporter gene assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 673.64, ALogP 5.45, HBA 5, HBD 1, PSA 97.38, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: IMZOZDLEEHCORP-MCWAAHJHSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1065.14
Compound (SMILES): O=C(c1cncn1Cc1ccccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: OBUMDWCXRJHJOD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293T cells assessed intracellular cAMP level by HTRF assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 392.89, ALogP 4.21, HBA 4, HBD 0, PSA 41.37, QED 0.67
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@@H]1COCC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: FTEXYKVSENDFKC-AYRHNUGRSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccccc1
InChIKey: NANAJHHBVUSFIF-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 492.6, ALogP 6.66, HBA 4, HBD 2, PSA 67.43, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Nc2ncnc3c2OCCN3)cc1
InChIKey: LKAYAKCPIVNWOR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.84, ALogP 4.32, HBA 6, HBD 4, PSA 100.2, QED 0.52
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1[N+](=O)[O-]
InChIKey: UMLWKXXDIJCNKR-VCRXTVNUSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 430.46, ALogP 4.52, HBA 4, HBD 3, PSA 117.13, QED 0.31
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: GBFWJIWBIXTABL-CCWPHWCFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.61, ALogP 2.43, HBA 7, HBD 2, PSA 111.52, QED 0.36
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIKey: DAKLUQSWBUZYJB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 411.81, ALogP 4.97, HBA 3, HBD 0, PSA 46.61, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C(=O)N1CCC2(CC1)COc1ccccc12
InChIKey: FJFWKJSEROVQOM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 371.82, ALogP 2.63, HBA 4, HBD 1, PSA 71.53, QED 0.78
Compound (SMILES): Cc1nc2c(C(=O)O)cc(-c3c(F)c(F)c(-c4ccc(CN5CCOCC5)cc4)c(F)c3F)cc2[nH]1
InChIKey: FTGQXQKIHZBOQK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-dihydroorotic acid as substrate preincubated for 30 mins followed by substrate addition measured every 10 mins in presence of decylubiquinone by DCIP dye based coupled enzyme assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.46, ALogP 5.29, HBA 4, HBD 2, PSA 78.45, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1F)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: CZMFKHZKGYYFSP-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 500.58, ALogP 4.49, HBA 8, HBD 3, PSA 100, QED 0.36
Compound (SMILES): C#Cc1nc(Nc2cccc(C(=O)NC)c2)nc2[nH]cnc12
InChIKey: INNROAIAYWDLLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 292.3, ALogP 1.44, HBA 5, HBD 3, PSA 95.59, QED 0.63
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: VRGHMOBQGCZRHO-BWFKDYRHSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins in presence of 10% FBS by PathHunter assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 4358.09
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(C(C)(C)C)cc1
InChIKey: CKXMKEHIZGVZKY-HHHXNRCGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 609.78, ALogP 5.4, HBA 10, HBD 2, PSA 113.33, QED 0.27
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3nccs3)ccc12
InChIKey: SQIRDMQXJCPDHP-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 444.49, ALogP 4.93, HBA 6, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): CCN1CCN(CC#CC(=O)Nc2ccc3nccc(Oc4ccc(C(=O)Nc5ccccn5)cc4)c3c2)CC1
InChIKey: XQTAXOFEPGOWGH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 534.62, ALogP 4.25, HBA 7, HBD 2, PSA 99.69, QED 0.34
Compound (SMILES): NC(=O)C(SCc1cccc(B(O)O)c1)C1CCCC1
InChIKey: SXFPJTBHLUZKRG-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 293.2
Compound (SMILES): COc1ccc(CNc2nc(N)nc3c2ccn3Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: JWXHIPSZFWHKFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic-(RHKKAc) as substrate by fluorescence assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.57, ALogP 4.52, HBA 8, HBD 4, PSA 133.11, QED 0.23
Compound (SMILES): Cc1cccnc1N1CCN(C(=O)N2CCNc3cc(Cl)ccc32)CC1
InChIKey: RILYCKHYNBLLHL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.71, QED 0.84
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1ccccc1
InChIKey: WSOAOQMGLBEPQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 389.5, ALogP 3.53, HBA 4, HBD 3, PSA 73.05, QED 0.62
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccccc3OC)nc2N1C1CCCC1
InChIKey: AWEYXSHVNVPHJL-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.48, ALogP 4.02, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccnc(OC(F)F)c3)nc2c1
InChIKey: XWLQZIWKAASSDY-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 368.28, ALogP 4.06, HBA 6, HBD 0, PSA 74.45, QED 0.61
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(Cn4cc(F)c(=O)[nH]c4=O)nn3)ccc12
InChIKey: OTYBQZROSNNJEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 6 hrs measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.31, ALogP 0.72, HBA 8, HBD 1, PSA 115.78, QED 0.53
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccccc1Cl)c1sccc1C
InChIKey: PSHSIWSIFOPOKF-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 489.11, ALogP 5.51, HBA 5, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](Cc2ccccc2F)C(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: NBCOMRJUGFPERR-VZYDHVRKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 571.63, ALogP 2.23, HBA 7, HBD 5, PSA 172.7, QED 0.18
Compound (SMILES): O=c1ccc2ccc(Oc3nc(Nc4ccc(CN5CCOCC5)cc4)nc4ccsc34)cc2[nH]1
InChIKey: FNANRLMWZOXEHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human wild type EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.57, ALogP 4.9, HBA 8, HBD 2, PSA 92.37, QED 0.35
Compound (SMILES): CC(C)[C@@H]1N(C(=O)CC(C)(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc(CO)c(S(C)(=O)=O)c3)c1)c1ccccc12
InChIKey: CJRGDJGNDOAXBL-VBTAUBHQSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inverse agonist activity at human LXRalpha transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 588.77, ALogP 5.86, HBA 5, HBD 1, PSA 94.99, QED 0.39
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(N)=O)C1=O)C(N)=O
InChIKey: YBQCBGKSEURQPY-PIOLXUNYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 2216.82
Compound (SMILES): Cc1ccc(C[C@@H](C)NC(=O)c2ccc3c(c2)/C(=C/c2[nH]c(C)c(NC(=O)CCl)c2C)C(=O)N3)cc1
InChIKey: ANBJETUDMSZMCK-NXUSMQHESA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 505.02, ALogP 4.97, HBA 3, HBD 4, PSA 103.09, QED 0.27
Compound (SMILES): COc1cccc2cc[n+](-c3ccccc3Br)cc12.[Br-]
InChIKey: HQHIMLPNEKKZBT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 315.19, ALogP 3.89, HBA 1, HBD 0, PSA 13.11, QED 0.65
Compound (SMILES): CCn1cc(C(=O)N/N=C(\C)c2ccc(F)cc2F)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: YZXFLKXVEWADLE-KBVAKVRCSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 523.61, ALogP 5.05, HBA 7, HBD 1, PSA 71.75, QED 0.27
Compound (SMILES): CCNc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: SCGJNQQDLWWGHQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 395.56, ALogP 2.56, HBA 7, HBD 1, PSA 60.42, QED 0.81
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccccn2)n2nnc3ccccc32)cc1
InChIKey: JLUBUVIDCCTEMA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells co-transfected with pSELECT-zeo-Lucia and CYP1A1 assessed as induction of receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 3.39, HBA 6, HBD 0, PSA 69.9, QED 0.42
Compound (SMILES): CC1=C(C(=O)OCC2CC2)C(c2ccoc2)NC(=O)N1
InChIKey: DKQRDMHESRVIDD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 276.29, ALogP 1.86, HBA 4, HBD 2, PSA 80.57, QED 0.82
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccccc1
InChIKey: OONWCXLYKDWKOU-SOFGYWHQSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 221.31, ALogP 2.18, HBA 3, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIKey: JIQVQICEOCLXMK-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.73, ALogP 5.52, HBA 5, HBD 2, PSA 58.36, QED 0.38
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1
InChIKey: CVQWASGOCSRPKQ-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 271.27, ALogP 3.44, HBA 4, HBD 0, PSA 69.44, QED 0.48
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCOCC1)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O
InChIKey: UNZNVKKXXYZTJE-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 7566 nM (pChEMBL 5.119999885559082)
Descriptors: MW 472.56, ALogP 3.83, HBA 5, HBD 3, PSA 127.17, QED 0.4
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PTRZTFYDEIPOBW-JQTYSHOSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 556.67, ALogP 5.79, HBA 4, HBD 3, PSA 107.01, QED 0.19
Compound (SMILES): CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)/Nc3ccc(F)cc3/2)CC1.Cl
InChIKey: SXVZPCYVUXZGAF-XUAPAYBYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 expressed in baculovirus expression system using peptide substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 466.47, ALogP 2.49, HBA 8, HBD 2, PSA 112.34, QED 0.3
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)CC1
InChIKey: IQWIFOWDOKHGQE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 505.67, ALogP 5.51, HBA 5, HBD 2, PSA 67.08, QED 0.33
Compound (SMILES): CC[C@](C(=O)NC(C)(C)C)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: ORUGZSAFMGHEET-HSZRJFAPSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 462.02, ALogP 4.73, HBA 4, HBD 2, PSA 80.2, QED 0.56
Compound (SMILES): COc1ccncc1NC(=O)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: FZLWCZPNESZICM-BGYRXZFFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 478.98, ALogP 5.13, HBA 5, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): c1cc(-c2ccc3[nH]nnc3c2)c2cc[nH]c2n1
InChIKey: BQOGUYSNUZLDDP-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 235.25, ALogP 2.5, HBA 3, HBD 2, PSA 70.25, QED 0.53
Compound (SMILES): COc1cc2c(c(OC)c1OC)CCN(CCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)C2
InChIKey: LTMVYRZWZXTVMJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 34.22 nM (pChEMBL 7.46999979019165)
Descriptors: MW 517.62, ALogP 4.47, HBA 9, HBD 0, PSA 84.92, QED 0.28
Compound (SMILES): CC1=C[C@@H]2CN(C(=O)N2OC(C)(F)C(=O)O)[C@@H]1C(N)=O
InChIKey: SOQURWNDDXDSTI-ZBRSCZCWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Beta-Lactamase Enzymes: A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nitrocefin (SynGene, Bangalore, India) was used at 100 μM. Enzyme activity was monitored by the 490 nm absorbance increase upon nitrocefin hydrolysis. Assays were performed in clear polystyrene 384-well plates (Greiner Bio-One, Monroe, N.C.). Absorbance was measured for 1 hour at 30-s intervals using a Spectramax absorbance plate reader (Molecular Devices, Sunnyvale, Calif.). Measurement of beta-lactamase inhibition by INHIBITOR employed serial 3-fold dilutions of the inhibitor in assay buffer, ranging from 100 μM to 62.7 pM. A background absorbance progress curve for a control lacking enzyme and inhibitor was subtracted from each progress curve.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.25, ALogP -0.39, HBA 4, HBD 2, PSA 113.17, QED 0.68
Compound (SMILES): Oc1ccccc1/C=N\C1CCN(Cc2ccccc2)C1
InChIKey: ZKSWOPXEHZPXIM-UNOMPAQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 3.09, HBA 3, HBD 1, PSA 35.83, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: VDJUNGDXRBYHHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 370.36, ALogP -1.32, HBA 6, HBD 3, PSA 144.12, QED 0.58
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cnc(N)[nH]3)nc(N3CCOCC3)n2)cc1
InChIKey: XNGBHMGRXCDFBK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.44, ALogP 1.17, HBA 9, HBD 2, PSA 135.38, QED 0.64
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc(C(=O)N[C@@H]3CCCN(C(=O)[C@@H]4COC(=O)C4)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: XJRABYCSGVKSNC-ZLWLXJDCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 576.57, ALogP 2.86, HBA 7, HBD 2, PSA 126.93, QED 0.46
Compound (SMILES): C=CC(=O)NCC(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIKey: UTVNVZCVRRDGIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 458.52, ALogP 2.96, HBA 7, HBD 3, PSA 108.48, QED 0.45
Compound (SMILES): CCCCC/C(=N\S(=O)(=O)Cc1ccccc1)Nc1ccc(Oc2ncnc3ccsc23)c(F)c1
InChIKey: PCTYUPOIJONNGA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 60.25 nM (pChEMBL 7.21999979019165)
Descriptors: MW 512.63, ALogP 6.54, HBA 6, HBD 1, PSA 93.54, QED 0.15
Compound (SMILES): COCCNC(=O)c1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: LDWCNQNKYXQESA-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.36, ALogP 1.65, HBA 6, HBD 2, PSA 97.2, QED 0.54