lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cc2noc(-c3ccc(F)cn3)n2)c1
InChIKey: HCUREBSNYDMSKO-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 449.45, ALogP 2.59, HBA 9, HBD 0, PSA 112.06, QED 0.46
Compound (SMILES): COCCOc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: PANKOZQZUGXYCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 440.98, ALogP 4.74, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCCC1
InChIKey: LADVPUHTGMXMPK-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.74, ALogP 2.46, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1O
InChIKey: WRVKOWQDJQXWEF-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.4, ALogP 2.97, HBA 6, HBD 1, PSA 64.23, QED 0.62
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(Cl)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QCSBWICWLKTERT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 473.87, ALogP 5.66, HBA 6, HBD 1, PSA 85.17, QED 0.34
Compound (SMILES): CC(=O)ON1CCCC(P(=O)(NCc2ccccc2)OCc2ccc([N+](=O)[O-])o2)C1=O
InChIKey: BOKBRERPSDJBSI-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 in wild-type human LN319 cells incubated for 5 days in presence of 21 % oxygen by crystal violet staining based spectrophotometry
Measurement: IC50 = 21106 nM (pChEMBL 4.679999828338623)
Descriptors: MW 451.37, ALogP 3.16, HBA 8, HBD 1, PSA 141.22, QED 0.35
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4cc(F)ccc4c3)nn2)CC1
InChIKey: DWYNWJSIUIDKFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 399.47, ALogP 4.25, HBA 5, HBD 0, PSA 45.15, QED 0.52
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: VZRCTKJCGGBKBW-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 649.52, ALogP 4.42, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)(F)CC2)c(-c2ccc(S(=O)(=O)NC3(C)CC3)c(Cl)c2Cl)s1
InChIKey: WXRNNMJOUFSYAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 625.55, ALogP 4.32, HBA 7, HBD 3, PSA 128.7, QED 0.4
Compound (SMILES): COc1cc(N2CC(NC(=O)c3ccc4nnn(C)c4c3N)C2)c(Cl)cn1
InChIKey: XVKPULKSCSUMTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 387.83, ALogP 1.23, HBA 8, HBD 2, PSA 111.19, QED 0.65
Compound (SMILES): COc1cccc(-c2cccc3c2CCC(N(C)C)C3)c1
InChIKey: NRIHUZUVWCJOGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 281.4, ALogP 3.78, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1noc2c1CCCC2
InChIKey: OUHJIMACIFSPJT-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition Assay: Assay B: Example compounds as described herein were dispensed with an acoustic liquid handler, Echo 550 (Labcyte) to a maximum volume of 50 nl per well in a 384 well plate. DHODH enzyme assays were performed with 4 nM recombinant human DHODH (purified essentially as described by Walse et. al., Biochemistry, 47, 8929-8936 (2008)). The reaction mixture consisted of 2 mM DL-dihydroorotic acid (#D7003, Sigma-Aldrich), 100 μM 3,4-dimethoxy-5-methyl-p-benzoquinone (#D9150, Sigma-Aldrich), and 200 μM 2,6-dichlorophenolindophenol sodium salt (DCIP) (#D1878, Sigma-Aldrich) in enzyme buffer (50 mM Tris-HCl pH 8.0, 0.1% Triton X-100, 150 mM KCl) in a final volume of 50 μl per well. A stock solution of 80 mM DCIP was prepared in DMSO just before use. Loss in absorbance by chromogen DCIP was measured at 595 nm at RT every 2 min for an hour with a plate reader (Envision, Perkin Elmer).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.42, ALogP 3.69, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccccc4C)c(C)c3c2)CC1
InChIKey: OTZZRWQLNRNIOU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.53, ALogP 4.85, HBA 2, HBD 2, PSA 31.06, QED 0.68
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n([C@H](COC)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: IWHVQSGPUREPKO-WJOKGBTCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1b by Taqman probe based RT-PCR analysis
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 686.74, ALogP 6.05, HBA 8, HBD 1, PSA 123.74, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: LXCBJSTXPIDLMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.48, ALogP 3.86, HBA 7, HBD 2, PSA 115.04, QED 0.31
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)c3ccn(C(C)(c4ccccn4)c4ccccn4)c3c2)c2cc[nH]c(=O)c21
InChIKey: NWFSSABGWKHOTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 2 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 503.61, ALogP 5.32, HBA 6, HBD 2, PSA 88.73, QED 0.33
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: VEAQOZPEFGLUBX-IAPPQJPRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): C/C(=C\c1ccccc1)[C@@H]1C[C@H]1N[C@H]1CC[C@H](O)CC1
InChIKey: USWQJAGASRULPG-YPPMKIEUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 271.4, ALogP 3.37, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc4c(N)nccc4c3)cnc12
InChIKey: XGZPATZFJJCDPZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 332.41, ALogP 3.59, HBA 6, HBD 2, PSA 81.13, QED 0.6
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(F)c3)cc2-c2ccnc(-c3ccccc3)c2)n1
InChIKey: JLCOUGRMKQCFHD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant GST-tagged human ALK5 expressed in baculovirus infected Sf9 insect cells
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 479.58, ALogP 6.56, HBA 5, HBD 1, PSA 55.63, QED 0.28
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)N(C)C)[C@@H](c2ccccc2)C1
InChIKey: GJQRSVNXOADYKT-VQTJNVASSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)/Bim interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 311.47, ALogP 4.94, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): Cn1cc2c(n1)c(O)c(C(=O)NC13CC4CC(CC(O)(C4)C1)C3)c(=O)n2CCCCF
InChIKey: LATGMFONIXJPBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as increase in NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent based cAMP Hunter assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 432.5, ALogP 2, HBA 7, HBD 3, PSA 109.38, QED 0.61
Compound (SMILES): CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CC1
InChIKey: SHENXRCDBJGWNU-GOSISDBHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.52, ALogP 3.85, HBA 7, HBD 4, PSA 99.17, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)C[C@H](C)O1
InChIKey: BYAVZVVEXOQOAV-CALCHBBNSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 439.52, ALogP 4.63, HBA 7, HBD 2, PSA 83.37, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccc(C(=O)O)cc2)nn1
InChIKey: IELRKQRTBUBFFO-YCRREMRBSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 395.37, ALogP 2.65, HBA 7, HBD 2, PSA 123.77, QED 0.56
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCC(N(C)C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KIHNNQQNYQLDGM-PNPLUTJUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.24
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)-c1c(OCC3CC3)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: GASGRPBEZJRRMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 420.55, ALogP 4.97, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): CCOc1cc(Cl)c(-c2ccc(-c3nc4ccc(S(=O)(=O)C5CCN(C)CC5)cc4s3)c(=O)[nH]2)cc1N1CCOCC1
InChIKey: ALXTVIRBXMQDGF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 629.2, ALogP 5.08, HBA 9, HBD 1, PSA 104.83, QED 0.3
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: RJHXGAYSYCMKRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 668.91, ALogP 8.2, HBA 4, HBD 1, PSA 59.77, QED 0.1
Compound (SMILES): CCN(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NO)cc1
InChIKey: TXCJJCXDRMEQEN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.53, ALogP 5.07, HBA 3, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1
InChIKey: BQMMCRXYIIKAOB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX in human blood
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 473.93, ALogP 6.51, HBA 5, HBD 1, PSA 60.05, QED 0.35
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(C(F)(F)F)c3)CC2)n[nH]1
InChIKey: NKKQQRHJMOHDII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 478.95, ALogP 4.77, HBA 5, HBD 2, PSA 74.07, QED 0.51
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4[C@H]5COC[C@@H]4COC5)cc3)c2n1
InChIKey: YJADHXZEBFTVGO-OYRHEFFESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 453.51, ALogP 3.62, HBA 8, HBD 2, PSA 92.6, QED 0.43
Compound (SMILES): Cc1c(N2CCNCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: ZZSNHHKTFMLWFY-KRWDZBQOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1099.22 nM (pChEMBL 5.960000038146973)
Descriptors: MW 559.89, ALogP 4.75, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1NC(=O)c1cc(OC)cc(OC)c1
InChIKey: UQNRMYUOJMQZHQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged human FGFR1 cytoplasmic domain (398-822 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 759.93, ALogP 4.76, HBA 13, HBD 4, PSA 162.52, QED 0.14
Compound (SMILES): [O-][S+](CCN1CCN(CC(O)Cc2ccc(F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CUOJZKCBSNZEMU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 516.63, ALogP 4.16, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(N)=O
InChIKey: IHXUSNDFXFDCNP-XDIGFQIYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged human SIRT3 deacetylation activity using SIRT3 acetyl-lysine as substrate substrate in presence of beta-NAD+ after 10 mins by reversed-phase HPLC analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 816.06, ALogP 1.18, HBA 10, HBD 8, PSA 238.53, QED 0.07
Compound (SMILES): Cc1cn(-c2cc(/C=C/C(=O)O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIKey: AUJYRPYGXGKVAW-PKNBQFBNSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human N-terminal His-tagged Abl (2 to 1130 residues) expressed in baculovirus expression system using FAM-labelled P2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.59, ALogP 6.04, HBA 7, HBD 3, PSA 122.03, QED 0.21
Compound (SMILES): Cc1ccc2c3c1CCN3CCNC2
InChIKey: YAWTUURYQPWTRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 188.27, ALogP 1.46, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): CCN(CC)c1cc(-c2ccncc2)c(-c2ccccc2)nn1
InChIKey: JMOIAQYMVKBXJO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 304.4, ALogP 4.05, HBA 4, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2)C(Br)(Br)Br)cc1
InChIKey: CSHGNLUDXTVAEE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in human HeLa cells assessed as transcriptional activation measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 450.95, ALogP 5.07, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Cl.Clc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-ANYFZDTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 12 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1
InChIKey: AVCCKFHOOJRTCR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human N-terminal His-tagged Abl (2 to 1130 residues) expressed in baculovirus expression system using FAM-labelled P2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.69, ALogP 5.69, HBA 8, HBD 2, PSA 91.21, QED 0.27
Compound (SMILES): N#CCNC(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: VGSIYWUGYCKFJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 360.38, ALogP 2, HBA 6, HBD 2, PSA 112.18, QED 0.68
Compound (SMILES): O=c1[nH]c(SCCN2CCN(CCCOc3ccc(-c4ccccc4)cc3)CC2)nc2ccccc12
InChIKey: CXPJWDXJJXREGA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of full length human N-terminal GST-tagged TNKS1 ADP-ART catalytic domain (1001 to 1327 residues) using histone H2A as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 500.67, ALogP 4.77, HBA 6, HBD 1, PSA 61.46, QED 0.19
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C)cc1Cl
InChIKey: PYYBLNMSTQWTLN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR by lanthascreen TR-FRET assay
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 570.86, ALogP 8.26, HBA 6, HBD 1, PSA 90.38, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: OVTAMJUJNVINGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 assessed as residual activity using EAIYAAPFAKKK as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 529.04, ALogP 3.45, HBA 7, HBD 2, PSA 86, QED 0.37
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cc2)c1C
InChIKey: PWRCYLHLZGCFQH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of C-terminal His6-tagged rat DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.33, ALogP 4.42, HBA 2, HBD 1, PSA 42.09, QED 0.85
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2Cl)cc(OC)c1OC
InChIKey: MHRAFUWHUFJCFB-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 439.94, ALogP 4.5, HBA 6, HBD 1, PSA 55.85, QED 0.61
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCN(c4ccccc4)CC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: RWFMYYXACNBSLA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells
Measurement: Ki = 3365 nM (pChEMBL 5.46999979019165)
Descriptors: MW 534.62, ALogP 3.28, HBA 9, HBD 2, PSA 113.79, QED 0.33
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4c(CCO)cccc34)n2)c(OC)cc1F
InChIKey: OBEJJFJTFKBHKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.49, ALogP 4.4, HBA 6, HBD 4, PSA 112.16, QED 0.32
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)F)ccc(C(F)(F)F)n3n2)ncn1
InChIKey: SBIKCUDPZRLNAC-IVWMJMPLSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Binding affinity to PIK4CB (unknown origin)
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 483.45, ALogP 3.82, HBA 8, HBD 1, PSA 80.47, QED 0.53
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: OFCNWKRWXKFYNW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor
Measurement: EC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 530.09, ALogP 4.18, HBA 8, HBD 1, PSA 70.17, QED 0.49
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: FFHGFIPSLLZCLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human N-terminal His-tagged Abl (2 to 1130 residues) expressed in baculovirus expression system using FAM-labelled P2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 528.54, ALogP 6.96, HBA 6, HBD 2, PSA 84.73, QED 0.25
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3ccc4c(c3)OCO4)cs2)cc1
InChIKey: UAPCMRKWPQQSKI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 2 mins
Measurement: IC50 = 17690 nM (pChEMBL 4.75)
Descriptors: MW 438.55, ALogP 5.06, HBA 6, HBD 0, PSA 60.89, QED 0.49
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(=O)O)cc(-c3cn(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: YDDUHJDHMYIMIY-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 452.39, ALogP 4.42, HBA 5, HBD 2, PSA 111.1, QED 0.47
Compound (SMILES): O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccc(-c2ccc(F)cc2)cc1)NCc1ccc(F)cc1
InChIKey: YTQJUUBQSXZMTL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human Cav3.1 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 12550 nM (pChEMBL 4.900000095367432)
Descriptors: MW 638.83, ALogP 8.89, HBA 5, HBD 1, PSA 47.94, QED 0.16
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1C(=O)C1CC1
InChIKey: RIECHNBHNSMPHW-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: This assay was developed and further optimized from a kit produced by Upstate (Millipore catalog #33-047) (Millipore Sigma, Billerica Mass., USA) and has been configured for high throughput screening (HTS) and structure-activity relationship (SAR) screening. Briefly, this procedure exploits the exquisite specificity and high affinity binding of enzyme reaction substrate phosphatidyl(3,4,5)triphosphate (PIP3) to the GRP1 pleckstrin homology (PH) domain to generate the signal. In the absence of PIP3, an HTRF (Homogeneous Time-Resolved Fluorescence energy transfer) complex is formed consisting of europium (u)-labeled anti-GST, GST tagged GRP1-PH domain, biotin-PIP3 (biotinylated-PIP3) and streptavidin conjugated APC (Allophycocyanin). The native PIP3 produced by PI3-Kinase activity disrupts in a competitive manner the biotin-PIP3 from the pleckstrin homology (PH) domain, resulting in the loss of energy transfer (HTRF complex) and a decrease in the signal. The format of this assay is the same for all 4 isoforms of PI3K; the differences lie in the concentration of enzyme used to achieve robust assay window. The alpha, beta, and delta assays are run at 0.5, 1, and 0.3 nM enzymes and the gamma assay is run at 5 nM enzyme. The ATP concentration is 100 uM in the alpha, beta, and delta assays and 50 uM adenosine triphosphate (ATP) in the gamma assay. All reactions are run at 5 uM PIP2.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.41, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): CC(C)CNC(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: VGQRCMFHHPRDLV-NSHDSACASA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd > 77000 nM (pChEMBL 4.113999843597412)
Descriptors: MW 619.52, ALogP 4.23, HBA 7, HBD 4, PSA 137.49, QED 0.31
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCN(CCO)CC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: YJXRUDJEAHAFSB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells
Measurement: Ki = 2454 nM (pChEMBL 5.610000133514404)
Descriptors: MW 502.58, ALogP 1.07, HBA 10, HBD 3, PSA 134.02, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1
InChIKey: ARXPOIQGGFKKRC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.35, ALogP 0.76, HBA 4, HBD 3, PSA 126.56, QED 0.55
Compound (SMILES): Cl.Clc1ccc(OC[C@@H]2CC[C@H]3C[C@H]3N2)cn1
InChIKey: QMNSKELMXWURIF-WUKJGCQFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 12 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 238.72, ALogP 2.25, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Nc1ccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: FDVSJQWHFBHOPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 388.45, ALogP 0.51, HBA 5, HBD 2, PSA 126.8, QED 0.74
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: AGBBPVCMSXHJNT-CMOCDZPBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 619.77, ALogP -1.96, HBA 8, HBD 12, PSA 286.45, QED 0.04
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(Cl)nc1
InChIKey: VCOKEGJCZJHISM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins microplate spectrophotometry analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 310.7, ALogP 2.09, HBA 6, HBD 0, PSA 77.74, QED 0.5
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2ccccc2c1
InChIKey: IHQHCVHDQLNOFY-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP5 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 373.84, ALogP 6.6, HBA 2, HBD 2, PSA 49.33, QED 0.42
Compound (SMILES): O=C(O)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: PLOROTCZCNJQOC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 241.25, ALogP 2.38, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC(C)N(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NO)cc1
InChIKey: IFBZBDZPCMAIAR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 410.56, ALogP 5.46, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIKey: PFIPEWJKRTWVRM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 253.26, ALogP 3.45, HBA 3, HBD 1, PSA 71.82, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)C(F)(F)C(=O)NCCc1ccccc1
InChIKey: LRGFYGVMUMQXCZ-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.36, ALogP 3.18, HBA 2, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1C)C(F)(F)F
InChIKey: MEGPNUDVAPPIRN-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 643.13, ALogP 4.47, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): CC[C@@](O)(c1cn(C(C)c2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIKey: SJIFJFPZDNDEGR-KBEVUASJSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Inhibition of human mGluR3 by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.46, ALogP 4.5, HBA 6, HBD 2, PSA 106.92, QED 0.39
Compound (SMILES): CCn1c(-c2ccc(F)cc2F)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: IJXSYBUPEOCYHZ-HEHNFIMWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 143.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 395.46, ALogP 3.39, HBA 5, HBD 1, PSA 77.45, QED 0.74
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc([N+](=O)[O-])cc1
InChIKey: CCKAJIGVRVSHPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 2421.5 nM (pChEMBL 5.619999885559082)
Descriptors: MW 549.65, ALogP 3.27, HBA 7, HBD 1, PSA 150.64, QED 0.24
Compound (SMILES): COC(=O)CN(C)C(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: HSEBECGWTBSSRH-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 570.73, ALogP 4.7, HBA 8, HBD 1, PSA 111.99, QED 0.33
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c1
InChIKey: QVKRGZALEHLJFM-XYURVEJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69,593 from KOR in guinea pig brain membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 392.54, ALogP 4.56, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)c2ccccc12)C(F)(F)F
InChIKey: ZHTPYXZPCVSSGB-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: RORgammat (full-length human) Reporter Assay A: Cells used in this assay were transiently co-transfected with three different plasmids, one expressing the GAL4-DNA binding domain (DBD)-RORγt fusion protein under control of a CMV promoter (NH2-Gal4-DBD:RORC¿COOH in pCMV-BD, Stratagene #211342), and two reporter plasmids¿the firefly luciferase reporter under control of a GAL4 promoter (pFR-Luc 2× GAL4) and Renilla luciferase reporter under control of CMV promoter (pRL-CMV, Promega #E2261). The full-length coding sequence was used for human RORγt, i.e., nucleotides 142-1635 of human RORγt, transcript variant 2, NCBI Accession: NM_001001523.1 (SEQ ID NO: 1). HEK293T cells were plated at 35000 per well in 96-well plate in medium of MEM with 8.6% FBS. After 18-22 hours incubation, the transfection was carried out by using a PEI solution with 170.5 ng total DNA/well (50 ng pCMV-BD-ROR plus 20 ng of pFR-Luc reporter and 0.5 ng of pRL-CMV reporter plus 100 ng Carrier DNA (Clontech #630440) for each well). 4-6 hours after transfection, cells were treated with compounds for overnight in the medium with final concentration of FBS 1.1% and DMSO 0.1%. After overnight (16 to 20 hours) incubation, media were removed and cells were lysed with 20 μL 1× Passive Lysis Buffer (Promega) for 10-15 minutes. Luminescence was measured using a BMG LUMIstar OPTIMA plate reader, after addition of 75 μL/well firefly luciferase buffer, followed by 75 μL/well Renilla luciferase buffer. To calculate the effect of compounds on RORγt activity, firefly values were normalized against values of DMSO only and values of reference compound at saturating concentration, then further normalized against Renilla signals. IC50s were generated by plotting final Renilla normalized data against compound concentration and percent inhibition was calculated against DMSO control.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 622.69, ALogP 6.24, HBA 8, HBD 2, PSA 135.28, QED 0.21
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4cccc(F)c4c3)nn2)CC1
InChIKey: CHIDSEUGTZJIKU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 4.25, HBA 5, HBD 0, PSA 45.15, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: YWACDKZPYSQVFM-QJSKOQLASA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Inhibition of CBX8 (unknown origin) assessed as inhibition of CBX4 disruption by competitive FP assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 968.92, ALogP 0.4, HBA 10, HBD 10, PSA 295.45, QED 0.04
Compound (SMILES): CC(C)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIKey: SZRNZUUUCFGQSQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.98, ALogP 4.89, HBA 7, HBD 2, PSA 69.21, QED 0.57
Compound (SMILES): COc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIKey: JNKUNFBRYLQETD-LJQANCHMSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Mps-1 Kinase Assay : For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Mps-1 in assay buffer [0.1 mM sodium-ortho-vanadate, 10 mM MgCl2, 2 mM DTT, 25 mM Hepes pH 7.7, 0.05% BSA, 0.001% Pluronic F-127] were added and the mixture was incubated for 15 min at 22° C. to allow pre-binding of the test compounds to Mps-1 before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 μl of a solution of 16.7 adenosine-tri-phosphate (ATP, 16.7 μM=>final conc. in the 5 μl assay volume is 10 μM) and peptide substrate (1.67 μM=>final conc. in the 5 μl assay volume is 1 μM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22° C. The concentration of Mps-1 in the assay was adjusted to the activity of the enzyme lot and was chosen appropriate to have the assay in the linear range, typical enzyme concentrations were in the range of about 1 nM (final conc. in the 5 μl assay volume). The reaction was stopped by the addition of 3 μl of a solution of HTRF detection reagents (100 mM Hepes pH 7.4, 0.1% BSA, 40 mM EDTA, 140 nM Streptavidin-XLent [#61GSTXLB, Fa. Cis Biointernational, Marcoule, France], 1.5 nM anti-phospho(Ser/Thr)-Europium-antibody [#AD0180, PerkinElmer LAS, Rodgau-Jügesheim, Germany].
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 582.61, ALogP 5.82, HBA 7, HBD 2, PSA 100.86, QED 0.24
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccc[nH]3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QCPXWEFKAZRXTO-QYVSTXNMSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of His-tagged recombinant human RSK2 expressed in baculovirus expression system after 1 hr by by Z'-LYTE assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 376.33, ALogP -1.49, HBA 10, HBD 5, PSA 181.37, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: MYGVGPGFPDQQRX-RSXGOPAZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: APWOSIJGLAZRMM-UHFFFAOYSA-M
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human recombinant H2R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 415.61, ALogP 5.52, HBA 2, HBD 1, PSA 35.8, QED 0.27
Compound (SMILES): Cc1cc(=O)n(C)cc1-c1cc(C)c2nn(C3CCNCC3)cc2c1
InChIKey: YLCPXJJLBZHNTE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by alphaLISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 336.44, ALogP 2.94, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)c(CCO)c(C3CCCCC3)c12
InChIKey: WFHRZLNMHBOJNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 275.35, ALogP 2.14, HBA 3, HBD 3, PSA 81.77, QED 0.8
Compound (SMILES): C=C[C@@H](C)c1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: UXKWIGGELSTRMR-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 (1) (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 2.43, HBA 6, HBD 1, PSA 53.4, QED 0.8
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: AFPIGIHSWVQYED-DXLYGPJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in human HEK293 cells assessed as increase in cAMP accumulation using [3H]-cAMP as substrate measured after 30mins by liquid scintillation counting method
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 671.76, ALogP 0.71, HBA 8, HBD 10, PSA 267.47, QED 0.03
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1C1CCCCC1
InChIKey: SXWKNJYKTDWHQS-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 511.66, ALogP 6.01, HBA 6, HBD 2, PSA 102.68, QED 0.38
Compound (SMILES): CC(C)CCNC1=CC(=O)c2ccccc2C1=O
InChIKey: JLOBMWCZCWALTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using isoform-specific probe substrates incubated for 15 to 30 mins by by LC-MS/MS analysis
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 243.31, ALogP 2.59, HBA 3, HBD 1, PSA 46.17, QED 0.88