lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c2ccccc12
InChIKey: COAVSGQDMBDKLG-VHEBQXMUSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investigated. CSP analysis was carried out on the 40 kDa complex of 15N-labeled full length precursor SUMO-1-GGHSTV (SUMO-1-FL) with unlabeled SENP1-C603S. An equimolar amount of SPI-01 was added to the 1:1 enzyme-substrate complex. The only observed CSP on the 15N-labeled precursor SUMO-1-FL was on the C-terminal residues S99 and V101 (FIGS. 7 and 8) (Song et al., PNAS 101:14373-8 (2004)). This result indicates that SPI-01 binds the enzyme-substrate complex at the interface between SENP and the C-terminal tails of precursor SUMO-FL. X-ray crystal structures showed that the C-terminal tail of precursor SUMO sits in and projects out of the catalytic tunnel of SENPs (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006)). In the case of SENP1, the region that interacts with the projected C-terminus is predominantly acidic and favors the C-terminus of SUMO-1, which is polar and positively charged, over that of SUMO-2, whose C-terminus is mainly hydrophobic (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006); and Shen et al., The Biochemical Journal 397:279-88 (2006)).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.37, ALogP 4.08, HBA 5, HBD 2, PSA 105.11, QED 0.43
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]2CCC[C@@H](N3CCN(C)CC3)C2)c(C)c1
InChIKey: BUIJBFHGUQJYSD-XZOQPEGZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Radioligand binding assay (displacement of kallidin, rabbit BDKRB1 )  at 10 µM ( Non-specific binding is estimated in the presence of 10 µM Des-Arg9- (Leu8)-Bradykinin. Membranes are filtered and washed, the filters are then counted to determine [3H]Kallidin[des-Arg10, Leu9] specifically bound.)
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 524.73, ALogP 1.97, HBA 7, HBD 0, PSA 82.63, QED 0.43
Compound (SMILES): Cc1c(COc2cc(CNCC(O)CC(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: BXTVOBAMQXQEKX-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-L1 expressed in Escherichia coli BL21 (DE3) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 531.53, ALogP 4.96, HBA 6, HBD 3, PSA 97.25, QED 0.34
Compound (SMILES): CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N(C)CCN(C)C)cc21
InChIKey: XMTCSFQKNADGEY-UHFFFAOYSA-O
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.02, ALogP 1.56, HBA 7, HBD 2, PSA 113.26, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
InChIKey: TVMJSGGZULFVCZ-DEOSSOPVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21555
Assay: Radioligand binding assay (NPY1R, HEK293, rat)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.65, ALogP 2.05, HBA 4, HBD 7, PSA 175.22, QED 0.1
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: JGLGMFHQGRAHAO-HXUWFJFHSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Binding affinity to SmBit-tagged human G2A expressed in CHOK-1 cells co-expressing LgBit-betaarrestin2 incubated for 15 mins by NanoLuc betaarrestin2 recruitment assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)ccc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cc1C
InChIKey: UVHHADIQQIICAV-HVMBLDELSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investigated. CSP analysis was carried out on the 40 kDa complex of 15N-labeled full length precursor SUMO-1-GGHSTV (SUMO-1-FL) with unlabeled SENP1-C603S. An equimolar amount of SPI-01 was added to the 1:1 enzyme-substrate complex. The only observed CSP on the 15N-labeled precursor SUMO-1-FL was on the C-terminal residues S99 and V101 (FIGS. 7 and 8) (Song et al., PNAS 101:14373-8 (2004)). This result indicates that SPI-01 binds the enzyme-substrate complex at the interface between SENP and the C-terminal tails of precursor SUMO-FL. X-ray crystal structures showed that the C-terminal tail of precursor SUMO sits in and projects out of the catalytic tunnel of SENPs (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006)). In the case of SENP1, the region that interacts with the projected C-terminus is predominantly acidic and favors the C-terminus of SUMO-1, which is polar and positively charged, over that of SUMO-2, whose C-terminus is mainly hydrophobic (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006); and Shen et al., The Biochemical Journal 397:279-88 (2006)).
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 680.77, ALogP 8.77, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): N#Cc1ccc(-c2c3n(c4cccnc24)CCN(C2CC2)C3=O)cc1F
InChIKey: YWTCDMZVTLNYLN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Affinity Biochemical interaction: (Inhibition of enzyme activity, scintillation proximity assay with radiolabelled [3H]cAMP) EUB0002694a PDE4B
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 346.37, ALogP 3.33, HBA 4, HBD 0, PSA 61.92, QED 0.71
Compound (SMILES): Cc1cccc2c1OCn1c-2nc(-c2ccc(C3(N)CC(O)(C4CC4)C3)cc2)c1-c1ccccc1
InChIKey: IDTJZEMZFHJRRZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Inhibition Assay: Preparation of AKT1 and AKT2 and measurement of in vitro inhibitory activity of the above-mentioned compounds against AKT1 and AKT2 kinase activity were carried out with reference to the method disclosed in Biochem. J. Vol. 385, pp 399-408 (2005). In the preparation of AKT1 and AKT2, human AKT1 and AKT2 to which a middle T antigen tag was added were expressed in Sf 9 insect cells, and then AKT1 and AKT2 were prepared following affinity purification and activation by PDK1. The prepared AKT1 and AKT2 were stored at Ã¢ 80C. until the time of measurement of inhibitory activity of the compounds. In the measurement of inhibitory activity of the compounds, AKT1 or AKT2 and each compound of the present invention were preincubated at 25C. for 120 minutes in a buffer solution for reaction (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT). As a substrate, biotinylated Crosstide (bioton-KGSGSGRPRTSSFAEG), MgCl2, and ATP were added to final concentrations.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 463.58, ALogP 5.63, HBA 5, HBD 2, PSA 73.3, QED 0.41
Compound (SMILES): Cl.c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: ZUCZFANFKYSVKF-UFIFRZAQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor alpha-7 subunit in rat GH4C1 cells
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)Nc3ccc(C(C)(C)C)cc3)c2C)c1
InChIKey: HQOMOZQNGSURDN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.53, ALogP 3.69, HBA 7, HBD 1, PSA 95.34, QED 0.64
Compound (SMILES): C[C@@H]1[C@@H](C)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1C
InChIKey: OBJQKPXLHQUYSF-GMDSVFOVSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Binding affinity to Mycobacterium tuberculosis recombinant N-terminal His-tagged PknB (1 to 331 residues) expressed in Escherichia coli DH5alpha cells by microscale thermophoresis analysis
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 750.79, ALogP 1.27, HBA 16, HBD 8, PSA 243.52, QED 0.08
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccc4c3OCO4)cc2)[C@H]1NC(C)=O
InChIKey: IERIZQJOORQBHA-SKBVVQJISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 494.59, ALogP 4.03, HBA 6, HBD 3, PSA 106.12, QED 0.46
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: IWGQJNAZGZERSN-ISWKXVRNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of C-terminal 6His-tagged recombinant mouse CD73 (29 to 549 residues) expressed in CHO cells incubated for 1 hr by malachite green assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 517.88, ALogP -0.15, HBA 11, HBD 5, PSA 203.14, QED 0.15
Compound (SMILES): CN1CCC(NC(=O)c2cccc(CN3c4ccccc4C=C4c5c(cccc53)C(=O)N4C)c2)CC1
InChIKey: GVCFSBGCJBRHFS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of N-terminal his-tagged human recombinant BRD2 BD1 (2 to 473 residues) expressed in Escherichia coli by AlphaScreen assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 478.6, ALogP 4.75, HBA 4, HBD 1, PSA 55.89, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1OCc1c(C)noc1C
InChIKey: JUPXIAWRJFYWOF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 8.92 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.39, ALogP 4.13, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: XASOHFCUIQARJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 504.51, ALogP 3.28, HBA 7, HBD 0, PSA 68.54, QED 0.49
Compound (SMILES): C[N+]1(C)CC[C@@H](Oc2ccc(-c3ccc4[nH]ccc4c3)cc2)C1.[I-]
InChIKey: JQGWPESISLPZSH-FSRHSHDFSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 307.42, ALogP 4.06, HBA 1, HBD 1, PSA 25.02, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: ZKOUNJURMJBIFM-ZPJHLRTLSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 3436.96
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5c(C)noc5C)cccc34)CC2)s1
InChIKey: HILNQOAFLVPCCY-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 600.73, ALogP 3.65, HBA 12, HBD 2, PSA 155.68, QED 0.3
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(N)=O
InChIKey: LJOQGFFOKBMFJO-QHCPKHFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 544.63, ALogP 4.41, HBA 8, HBD 3, PSA 160.4, QED 0.1
Compound (SMILES): N#Cc1ccc2c(c1)CC[C@@H]2Nc1ccc2[nH]nc(-c3cnoc3)c2c1
InChIKey: WVOPQXJGCGZEPZ-SFHVURJKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant phosphorylation at S1292 in human HEK293 cells incubated for 2 hrs
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 341.37, ALogP 4.19, HBA 5, HBD 2, PSA 90.53, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1nccs1
InChIKey: HDHQIZPAZOISPX-HNNXBMFYSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of HspA5 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.44, ALogP 3.08, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)oc2c1)CC3
InChIKey: POMINEPWKCOIMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.48, ALogP 4.77, HBA 6, HBD 0, PSA 65.05, QED 0.32
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: QCSQJXKRLLJWFD-JTQLQIEISA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.36, ALogP 2.58, HBA 6, HBD 1, PSA 69.77, QED 0.91
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: QEXZHTIPIXJKTN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 580.06, ALogP 7.04, HBA 7, HBD 2, PSA 97.84, QED 0.19
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4cc3Cl)c12
InChIKey: LYMLHSFZRIGKJK-ZYCIAXEGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK phosphorylation measured after 4 hrs by HTRF assay
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 622.15, ALogP 5.65, HBA 9, HBD 2, PSA 103.33, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)cc1
InChIKey: XNGWLNOBGSCVTK-BQFCYCMXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 479.59, ALogP 0.26, HBA 8, HBD 4, PSA 161.1, QED 0.3
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3cccc(Cl)c23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: ZECOHPFWGOCWLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by kinase profiling assay
Measurement: IC50 = 85.21 nM (pChEMBL 7.070000171661377)
Descriptors: MW 542.85, ALogP 5.73, HBA 4, HBD 2, PSA 81.33, QED 0.34
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)cc1
InChIKey: CSCARMKHBVSEKB-AFARHQOCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2119 nM (pChEMBL 5.670000076293945)
Descriptors: MW 561.71, ALogP 4.61, HBA 9, HBD 3, PSA 126.88, QED 0.28
Compound (SMILES): Cc1oc(-n2c(C)cc(/C=C(\C#N)c3nc4ccccc4[nH]3)c2C)c(C#N)c1C
InChIKey: NAPUJOHOSNNFEY-VCHYOVAHSA-N
Target: Probable ATP-dependent RNA helicase DDX59 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T1V6
Assay: Inhibition of C-terminal 6xHis-tagged human recombinant DDX59 transformed in Escherichia coli BL21(DE3)pLysS cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.44, ALogP 5.12, HBA 5, HBD 1, PSA 94.33, QED 0.5
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RLTCEYSNDOXWKS-OYPJRYJSSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: WHCPLSDTJRTCLV-BFBPOKCASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells co-expressing SmBiT-beta-arrestin2 preincubated with compound for 10 mins followed by CXCL12 stimulation and measured for 120 mins by beta-arrestin2 recruitment based NanoBiT assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1493.89
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CS(=O)(=O)c3ccccc3)nn2)cc1
InChIKey: CKPHTEVIQGSUMQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant human HDAC3/human GST-tagged NCOR1 (397 to 503 residues) using K(Ac)382 peptide substrate preincubated for 3 hrs followed by substrate addition and measured after 30 mins by HDAC-Glo I/II chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.62, ALogP 4.94, HBA 8, HBD 2, PSA 119.97, QED 0.3
Compound (SMILES): Cn1cc(-c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)N(CC(F)(F)F)c5ccccc5)C3O4)cc2)cn1
InChIKey: FPZBBIRHMHUYGI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using ARO as substrate
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 581.62, ALogP 5.64, HBA 6, HBD 1, PSA 84.66, QED 0.31
Compound (SMILES): CNc1cc(Nc2cccnc2OC)nc2c(C(=O)NCC3(CO)CC3)cnn12
InChIKey: PCECNKXTZUMHRG-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human PBMC cells assessed as reduction in GM-CSF induced p-STAT5 level incubated for 20 mins
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 397.44, ALogP 1.42, HBA 9, HBD 4, PSA 125.7, QED 0.45
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(F)c(OCCNCCCF)c2)N1CC(F)(F)F
InChIKey: IYDSJLZRONWCJO-VOIUYBSRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 481.51, ALogP 5.53, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(=O)[nH]nnc21
InChIKey: WMEYSPVSOOOGFN-AVDGVHPESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 694.52, ALogP 0.32, HBA 19, HBD 5, PSA 255.83, QED 0.14
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(N[C@@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: MIFPZJRPCSILQA-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 477.57, ALogP 4.36, HBA 7, HBD 1, PSA 99.73, QED 0.44
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCC(=O)NCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: XVXTUHJPGWZCKO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 670.65, ALogP 4.22, HBA 9, HBD 3, PSA 144.54, QED 0.24
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ITVHGRMYDUEOHH-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 373.38, ALogP 3.05, HBA 5, HBD 1, PSA 78.16, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XVNHQZDIUDHWAK-BBRYINCHSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 3360.86
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3ccc(OS(N)(=O)=O)cc3)o2)cc(C)c1O
InChIKey: PCXIPLPSMPTHHI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]E1 as substrate measured after 10 mins in presence of NADH by HPLC analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 416.46, ALogP 3.13, HBA 6, HBD 2, PSA 123.07, QED 0.66
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: JPLSJYUGVAKRFO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.9, ALogP 4.32, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CC1=NN(c2ccc(C#N)cc2)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: HVPOBFJNXNIEGT-LTGZKZEYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.41, ALogP 1.4, HBA 7, HBD 2, PSA 141.01, QED 0.77
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5nccc(NC(=O)C6CC6)n5)cc24)CCCCC3)C1
InChIKey: PQCNTQCJAZOYTD-FERBBOLQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 17645 nM (pChEMBL 4.75)
Descriptors: MW 442.57, ALogP 3.85, HBA 6, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3cc(Br)ccc32)cc1
InChIKey: SPSPZCDXOISELV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cells using RHKAcKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 390.19, ALogP 1.62, HBA 5, HBD 3, PSA 104.19, QED 0.47
Compound (SMILES): Cc1cc(Nc2cc(-c3cnn(CCC#N)c3)c(Cl)cn2)sn1
InChIKey: APVPQCNUCJXTQP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.83, ALogP 4.02, HBA 7, HBD 1, PSA 79.42, QED 0.76
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)n1
InChIKey: TWJWRBLIJWIGFA-IMMQHMKQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 669.51, ALogP 0.19, HBA 18, HBD 5, PSA 253.17, QED 0.18
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@@H]1c1ccc(Cl)nc1
InChIKey: AARPMDPNSORGBN-WOJBJXKFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 470.95, ALogP 4.26, HBA 6, HBD 0, PSA 77.96, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccccc5)c4)c3c2)c1
InChIKey: AXFFZRCCJSTDOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of GST-tagged human full-length recombinant TBK1 incubated for 1 hr in presence of ATP by Z'-Lyte based assay
Measurement: IC50 = 6095 nM (pChEMBL 5.210000038146973)
Descriptors: MW 501.54, ALogP 5.48, HBA 5, HBD 3, PSA 116.84, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)c(OC)c1
InChIKey: SCCIDJLIDOUTOW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) incubated for 10 mins in presence of NADPH by resorufin dye based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 4.37, HBA 5, HBD 0, PSA 55.14, QED 0.72
Compound (SMILES): N#CN1Cc2cccc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIKey: YMCWQMXCTIOSFB-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 303.29, ALogP 4.25, HBA 3, HBD 1, PSA 39.06, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(-c3ccccc3)cc2)CC1
InChIKey: VGUQUIYJFQJLRU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D3 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 520.68, ALogP 6.36, HBA 4, HBD 2, PSA 56.84, QED 0.25
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)cnc1-c1cccc2ncccc12
InChIKey: FBQWYQWUVBYRAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA1I assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 381.48, ALogP 3.98, HBA 5, HBD 1, PSA 85.94, QED 0.58
Compound (SMILES): C#CCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: GJUMJWMHLGWSNN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.87, ALogP 4.31, HBA 3, HBD 0, PSA 46.61, QED 0.56
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NC(=O)c4cc(F)c(Cl)c(F)c4)CO3)c2n1
InChIKey: SHKVDXCLBNOXFB-KGLIPLIRSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 relaxation activity measured for 30 mins
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.87, ALogP 3.93, HBA 6, HBD 1, PSA 82.57, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(SCc3ccc(Cl)cc3)n12
InChIKey: TVXOVOXQVRWMTI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.88, ALogP 5.2, HBA 5, HBD 0, PSA 30.19, QED 0.48
Compound (SMILES): COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)F)nn1
InChIKey: JVCAULOQATWKKF-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 560.92, ALogP 4.13, HBA 8, HBD 2, PSA 134.13, QED 0.33
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC4CCCCC4)NC3=O)cc21
InChIKey: GCUNCFYJKLSBKK-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(C)cc2)=C1C
InChIKey: AMUKZFHPZMRRLR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.93, ALogP 4.63, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccccc1-c1ccccc1)C(=O)O
InChIKey: QDKAQSWEDSDWIS-QHCPKHFHSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 > 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 543.51, ALogP 4.56, HBA 8, HBD 3, PSA 154.61, QED 0.14
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2cccs2)nnc1N
InChIKey: VYBPGHQQKMZNHT-VIFPVBQESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 260.37, ALogP 2.78, HBA 5, HBD 1, PSA 55.04, QED 0.9
Compound (SMILES): O=c1cccc(CCOc2ccc(Cl)c3ccccc23)[nH]1
InChIKey: AAGTVIDWYDIXDR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 1, PSA 42.09, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: BOFJGRVWPKJHDJ-XIQVHWFZSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P02716
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 3408.95
Compound (SMILES): N#Cc1cn([C@@H]2O[C@H](C(=O)Nc3ccc4ccc(N5CCC5)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: LGHQSFKSGYAABV-CMCWBKRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.49, ALogP 0.9, HBA 11, HBD 4, PSA 175.44, QED 0.32
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)n1
InChIKey: CZQZDBQOEBDNLX-VIFPVBQESA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 338.34, ALogP 2.1, HBA 6, HBD 1, PSA 58.87, QED 0.93
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNC(=O)c4ccc(C(F)(F)F)o4)cc4ccccc43)CC2)CC1
InChIKey: MPJOIXWGAIBSAW-GRGXKFILSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.62, ALogP 7.03, HBA 4, HBD 1, PSA 50.41, QED 0.38
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cc(F)cc(O)c3Cl)s2)c1=O
InChIKey: IPKHVAGPYCBPJZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 367.79, ALogP 2.22, HBA 7, HBD 1, PSA 77.12, QED 0.77
Compound (SMILES): CC(=O)Nc1cc2c(-c3cccc(S(=O)(=O)N(C)C)n3)cn(C)c2cn1
InChIKey: RIZRLVOFNUVLSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF-1 cells assessed as reduction in IL-6 induced STAT3 phosphorylation at Tyr705 residue preincubated for 30 mins followed by IL-6 stimulation and measured after 30 mins by AlphaScreen assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.44, ALogP 1.84, HBA 6, HBD 1, PSA 97.19, QED 0.75
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GKNYVICIQGNERP-OBKDMQGPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant carbonic anhydrase 4 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4118 nM (pChEMBL 5.380000114440918)
Descriptors: MW 566.44
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)NCCN(C)C(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: PJDOSMIVVUPROI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 670.7, ALogP 5.64, HBA 9, HBD 2, PSA 118.68, QED 0.24
Compound (SMILES): Cc1cc(OS(N)(=O)=O)c(Cl)cc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
InChIKey: CDNLAXLRPYSXIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]E1 as substrate measured after 10 mins in presence of NADH by HPLC analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 464.93, ALogP 4.09, HBA 6, HBD 2, PSA 123.07, QED 0.59
Compound (SMILES): Cc1cccnc1C1CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: LHIGVMVGEPDNBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 351.52, ALogP 4.81, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): CO[C@@H]1CCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-AOVYYNQDSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: SCLFBENJVYRFOD-MWIKTQJPSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 2126.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccsc4)n3n2)CC1
InChIKey: SYANLHMOJTVILO-XUTJKUGGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 537.72, ALogP 4.67, HBA 9, HBD 3, PSA 117.65, QED 0.31
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: MSXHMFVLBIFBAU-AFARHQOCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 549.68, ALogP 4.75, HBA 8, HBD 3, PSA 117.65, QED 0.3
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: TXHVACBUJFXMBD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from FABP1 (unknown origin) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 508.4, ALogP 7.79, HBA 4, HBD 1, PSA 72.56, QED 0.25