lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
InChIKey: OEWUSAJPHBVLOD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.51, ALogP 3.94, HBA 5, HBD 1, PSA 54.56, QED 0.56
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNC(CO)CO
InChIKey: FUQQFSUBSBZUSC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 455.94, ALogP 3.9, HBA 6, HBD 3, PSA 80.18, QED 0.48
Compound (SMILES): O=P(O)(O)OCc1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: NKOIGZIUGCVBET-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 558.5, ALogP 5.7, HBA 6, HBD 3, PSA 109.5, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(Cl)cc3)n2)cc1
InChIKey: BKPSPCQWXDMKTQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 35.33 nM (pChEMBL 7.449999809265137)
Descriptors: MW 435.84, ALogP 4.86, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: RWSPEIGAKLYTJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha co-expressed with RXRalpha in monkey CV1 cells assessed as PPRE transcriptional activation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 517.6, ALogP 5.01, HBA 6, HBD 1, PSA 86.35, QED 0.3
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: LGDCOYCPANTWSM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human recombinant full length HDAC3 (1 to 428 residues)/N-terminal GST-tagged human recombinant NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release using fluorogenic HDAC substrate 3 measured every 5 mins by fluorescence based analysis
Measurement: IC50 = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.4, ALogP 3.76, HBA 5, HBD 1, PSA 71.26, QED 0.69
Compound (SMILES): Nc1ccc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cc1
InChIKey: ACTYGNXJGLFMRG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.86, ALogP 6.28, HBA 6, HBD 3, PSA 88.75, QED 0.31
Compound (SMILES): N=C(N)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C(=N)N)c4)ccc2n3S(=O)(=O)c2cccc(OC(F)(F)F)c2)c1
InChIKey: AYEDUMLDANFUHT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 627.65, ALogP 6.83, HBA 6, HBD 4, PSA 148.04, QED 0.11
Compound (SMILES): CN1CCN(c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: KTDJRDJKLJSFRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 430.49, ALogP 0.04, HBA 10, HBD 1, PSA 132.36, QED 0.58
Compound (SMILES): N[C@@H]1CCCN(C(=O)c2ccc(-c3cn4c(-c5ccc6cnccc6c5)cnc4cn3)cc2)C1
InChIKey: CSOGCPCCVIPBIK-HSZRJFAPSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 448.53, ALogP 4.17, HBA 6, HBD 1, PSA 89.41, QED 0.45
Compound (SMILES): Cl.O=C(N[C@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2cnccc12
InChIKey: QICNIOAJLOMREN-RPKBSTESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): C=CCC[C@@H]1c2cc(CNC)ccc2[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)[C@H]1CNC(=N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: MJIJCZZZYILOOZ-MAWPBPKCSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 AD8 infected in dog Cf2Th-CD4/CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and and further incubated for 48 to 72 hrs in presence of firefly D-luciferin free acid and ATP by single-round infection luciferase assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 501.01, ALogP 3.16, HBA 4, HBD 6, PSA 132.13, QED 0.14
Compound (SMILES): Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ncn2)ccc1F
InChIKey: LXZKIXQSLYEDMA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: MMP-13 inhibitor activity of the MMP inhibitors of the present invention was measured using the method of Knight (Knight, C. G. et. al, FEBS LETT. 296 (3), (1992), 263-266), using an assay buffer comprising of 50 mM Tris-HCl, pH 7.6, 200 mM NaCl, 5 mM CaCl2 and 1 uM ZnSO4. A concentration of MMP inhibitor of the present invention was tested (1 microMolar) in duplicate runs. Catalytic domain of MMP-13 (human recombinant) enzyme was then added to the compound solution. The mixture of enzyme and compound in assay buffer was then thoroughly mixed and incubated for 60 minutes at 37° C. Upon the completion of incubation, the assay was then started by the addition of 10 uM of fluorescent substrate Mca-P-L-G-L-Dpa-A-R-NH2. The fluorescent product, McaPLG, was then measured at an excitation wavelength of 355 nm and emission wavelength of 405 nm using an automatic plate multireader at 37° C. A positive control was also run separately using the broad spectrum MMP inhibitor GM6001 as a control compound. Any inhibition <50% is considered not active under these assay conditions. Table 22 summarizes the results of the single concentration inhibition study. The time-dependent increase in fluorescence is measured at the 355 nm excitation and 405 nm emission by automatic plate multireader. The IC50 values for MMP-13 inhibition are then calculated from the initial reaction rates.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 422.42, ALogP 2.48, HBA 5, HBD 3, PSA 121.28, QED 0.54
Compound (SMILES): CCC12CC3CC(C1)CC(NC(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
InChIKey: WCVYWULSGLUOBF-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 351.41, ALogP 5.18, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Fc1cc(F)cc(-c2cc(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)c1
InChIKey: OSEOLMZIMIGTIT-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 415.33, ALogP 5.47, HBA 3, HBD 2, PSA 70.25, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CCN
InChIKey: CTIDWMANFACEDL-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 525.65, ALogP 3.58, HBA 5, HBD 3, PSA 117.42, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(CC(=O)NCc2ccncc2)cc1
InChIKey: UUTHVAWKHBCZGQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.34, ALogP 2.12, HBA 4, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): NCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: IUBUAUMVMHQORA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 315.76, ALogP 2.74, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1C#N
InChIKey: MZPIGIZRUYSBGI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 440.53, ALogP 3.59, HBA 8, HBD 0, PSA 107.1, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FIBXGIRQFZKTBU-BVAGGSTKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 540.67, ALogP 5.52, HBA 6, HBD 4, PSA 130.94, QED 0.17
Compound (SMILES): COc1ccc(-c2nc(C)nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: CDNAIRCRGNHFNW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.34, ALogP 4.5, HBA 6, HBD 1, PSA 69.16, QED 0.71
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](C)(O)CC2
InChIKey: WCWYDEZAQBAYBF-NDEPHWFRSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 512.62, ALogP 2.81, HBA 10, HBD 2, PSA 104.34, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(Cl)cc2Cl)cc(C(=O)O)c1
InChIKey: FABKFTMQYSKSHR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 311.16, ALogP 4.58, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): Cc1ccsc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cl
InChIKey: NTWNLNNRONCXIW-DHXVBOOMSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 332.43, ALogP 4.63, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccc(CN(C)C)cn4)n3c2)o1
InChIKey: BFKCQNVNPUJABZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged MER (unknown origin) transfected in Cos-7cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 562.68, ALogP 4.87, HBA 11, HBD 0, PSA 106.3, QED 0.26
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(C#N)cnc43)C[C@@H]21
InChIKey: ODPZRJZWCJGATK-IAZBLINFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 419.92, ALogP 4.36, HBA 5, HBD 1, PSA 83.6, QED 0.67
Compound (SMILES): CCCCOc1nc(OCC2(O)COC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: ULHUEBYROLLRCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 437.51, ALogP 1.96, HBA 8, HBD 2, PSA 115.18, QED 0.54
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(OC(F)(F)F)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: SODLTESUYQUJNW-BNZUBNTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 267.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 646.75, ALogP 7.6, HBA 6, HBD 1, PSA 52.19, QED 0.26
Compound (SMILES): COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)c(F)c1F
InChIKey: INLXRJLYIMPNFU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: DCGIAJAQAHNXRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 428.3 nM (pChEMBL 6.369999885559082)
Descriptors: MW 536.62, ALogP 1.93, HBA 11, HBD 1, PSA 141.59, QED 0.35
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-n2ccnn2)cc1
InChIKey: JKIWUSAVSVAIHG-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 365.44, ALogP 1.56, HBA 8, HBD 2, PSA 103.77, QED 0.68
Compound (SMILES): COC(=O)c1cccc(COc2ccc3scnc3c2)c1
InChIKey: CPAHKSKJAXJTJL-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 299.35, ALogP 3.66, HBA 5, HBD 0, PSA 48.42, QED 0.69
Compound (SMILES): O=C(NCC(F)F)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: JLOWBCPGKBVSGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.87, ALogP 5.62, HBA 5, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccc(CN(C)C)cc4)n3c2)o1
InChIKey: CZIXXCVLEHVEBZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged MER (unknown origin) transfected in Cos-7cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 561.69, ALogP 5.47, HBA 10, HBD 0, PSA 93.41, QED 0.24
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: UOAAOASLEFCQCZ-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 418.43, ALogP 2.61, HBA 7, HBD 4, PSA 145.94, QED 0.47
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1NCc1ccco1
InChIKey: YGUDFPBSUMENPA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization measured after 1 hr by ELISA
Measurement: IC50 = 41160 nM (pChEMBL 4.389999866485596)
Descriptors: MW 400.84, ALogP 2.26, HBA 6, HBD 2, PSA 109.08, QED 0.76
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCCCc2ccccc2)[C@H]1NC(C)=O
InChIKey: XDPALQIXSMDSPM-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 9154 nM (pChEMBL 5.039999961853027)
Descriptors: MW 460.58, ALogP 2.28, HBA 5, HBD 5, PSA 128.79, QED 0.24
Compound (SMILES): CNC(=O)C1(N(CC(c2ccccc2)c2ccccc2)C(=O)c2cc(C)c(=O)n(C)c2)CCC1
InChIKey: ALTATQZNENLUGI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.57, ALogP 3.64, HBA 4, HBD 1, PSA 71.41, QED 0.59
Compound (SMILES): Nc1n[nH]c2cc(-c3cnn(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccc12
InChIKey: QUANGRPSSRBAFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.81, ALogP 4.32, HBA 5, HBD 3, PSA 101.62, QED 0.44
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1C[C@H](Oc1ccccc1)C2
InChIKey: DRZXJUOXGRJUHJ-SCAQPMJSSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 361.47, ALogP 2.79, HBA 4, HBD 1, PSA 75.29, QED 0.91
Compound (SMILES): Cc1nc(C)n(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccncc2-c2cnn(C)c2)cc1
InChIKey: XMPJELMMQFYIPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 395.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 510.53, ALogP 4.83, HBA 8, HBD 1, PSA 103.93, QED 0.35
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc(C)c1O
InChIKey: UWZWZXDMHANTQO-KGVSQERTSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.48, ALogP 4.85, HBA 4, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): Nc1cccc(-c2nnc(S)[nH]2)c1
InChIKey: PSSOZXQCNBGEJE-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.25, ALogP 1.34, HBA 4, HBD 3, PSA 67.59, QED 0.47
Compound (SMILES): CCNC(=O)C(C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1ccc(=O)n(C)c1
InChIKey: SATGQZZWOPYLQF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.54, ALogP 3.18, HBA 4, HBD 1, PSA 71.41, QED 0.6
Compound (SMILES): CC(C)N1CC=C(C2=Nc3cc(Cl)ccc3Nc3ccc(F)cc32)CC1
InChIKey: CHZQESABMHIGES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.87, ALogP 5.7, HBA 3, HBD 1, PSA 27.63, QED 0.74
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1OCc1cccc(C(=O)O)c1
InChIKey: LICXMCYRQDFTIZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.38, ALogP 4.57, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: JTTPEKAPMACWEK-VROXFSQNSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 402.27, ALogP 3.73, HBA 5, HBD 1, PSA 67.76, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIKey: LTVGERPUUZRQQX-IWPPFLRJSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 412.49, ALogP 2.78, HBA 6, HBD 3, PSA 95.95, QED 0.71
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccccc2[nH]1
InChIKey: PGTYUWBFWMETLE-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 257.34, ALogP 1.9, HBA 2, HBD 3, PSA 56.92, QED 0.79
Compound (SMILES): FC(F)(F)Oc1ccc(OCc2cccc(-c3nnn[nH]3)c2)cc1Cl
InChIKey: HMICZYVPPMFPJA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 370.72, ALogP 4, HBA 5, HBD 1, PSA 72.92, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CC[C@@H](O)[C@H](F)C4)c4c3C[C@H]3C[C@@H]43)CC2)c1C
InChIKey: IKIJTFIDFSLJGD-GLHSZLCASA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells incubated for 48 hrs by fluorescence microplate reader assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 495.6, ALogP 2.05, HBA 6, HBD 1, PSA 81.91, QED 0.7
Compound (SMILES): c1ccc(Nc2nsc3ccccc23)cc1
InChIKey: QJRWXDWPMUJHMW-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha (unknown origin) expressed in 786-O cells measured after 24 hrs by HRE based luciferase reporter gene assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 226.3, ALogP 4.04, HBA 3, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): Nc1ncc(-c2nn(CCCCC(=O)NO)c3ncnc(N)c23)cn1
InChIKey: FWQRRUGYGADOJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.35, ALogP 0.12, HBA 10, HBD 4, PSA 170.75, QED 0.28
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1ccccc1Cl
InChIKey: QCMHYFHXVUODRD-NXNYUAIASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 566, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.32
Compound (SMILES): CC(C)(C)c1ccccc1OCc1cccc(C(=O)O)c1
InChIKey: RXSHXHYIXANQDM-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 284.36, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCN(c1ccccc1)c1cc(NCCc2nnc(C(C)C)s2)ncn1
InChIKey: LMKXMZWSBUBRSX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 368.51, ALogP 4.26, HBA 7, HBD 1, PSA 66.83, QED 0.64
Compound (SMILES): Fc1cc(-c2cncc(C(F)F)c2)cc2c1ncc1nnc(C3CCOCC3)n12
InChIKey: AULMMGPUTSYLNS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.38, ALogP 4.31, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C#N)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C#N)cc(OCCCN3CCOCC3)c21
InChIKey: SNHBRKRIZPHIRT-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING (139 to 379 residues) expressed in THP1-Blue ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 813.92, ALogP 3.89, HBA 14, HBD 2, PSA 214.45, QED 0.12
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-n2ncc(-c3ccc(C#N)cc3)c2O)nc1
InChIKey: SSROFKXFIOXOLV-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant full length human N-terminal FLAG-tagged PHD1 expressed in baculovirus expression system using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 369.41, ALogP 2.27, HBA 7, HBD 2, PSA 120.9, QED 0.71
Compound (SMILES): COc1cccc2nn[nH]c12
InChIKey: BFBZLCUTOUZMLJ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 1400000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 149.15, ALogP 0.97, HBA 3, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: RXWYKBAYZKLNPD-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 593.97, ALogP 5.19, HBA 6, HBD 5, PSA 149.34, QED 0.16
Compound (SMILES): COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3F)n1)CN(C)CC2
InChIKey: ZDFGSYOAYNWSBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using SLP76 as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 440.45, ALogP 3.34, HBA 7, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NC(C)c2ccncc2)cc1
InChIKey: AJHSCUBKTILWSO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 313.36, ALogP 3.14, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): CNC(=O)c1ccccc1-c1csc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc12
InChIKey: WFUMMLZHGTTYAJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 450.52, ALogP 4.49, HBA 8, HBD 2, PSA 94.6, QED 0.43
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(I)c(F)c4)CC3)c2n1
InChIKey: KLPNELPTKNRMMW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 520.39, ALogP 4.18, HBA 5, HBD 1, PSA 50.28, QED 0.47
Compound (SMILES): CN(C)c1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]
InChIKey: YBQJGKICFSAXIR-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.2, ALogP 3.91, HBA 3, HBD 1, PSA 53.43, QED 0.72
Compound (SMILES): CC(C)c1nc2ccc(NC(=O)NCc3ccncc3)cn2n1
InChIKey: SOGUFUOLKWHWAF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 310.36, ALogP 2.57, HBA 5, HBD 2, PSA 84.21, QED 0.78
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2OCC(F)(F)COc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: DEJRFXHBVNFUQA-MOPGFXCFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C/C51S/C80L/C118S mutant (unknown origin) pretreated for 60 mins followed by recombinant SOS addition by SOS-catalyzed nucleotide exchange-based TR-FRET analysis
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 669.1, ALogP 5.78, HBA 9, HBD 0, PSA 102.68, QED 0.25
Compound (SMILES): C#CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChIKey: LOPGOJVICYUEAA-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 241.29, ALogP 2.56, HBA 3, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): Cc1ccc(NCc2ccc(C(F)(F)F)nc2)cc1NC(=O)c1cnn2ccccc12
InChIKey: SPKUMBUEAZUGMT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 5772 nM (pChEMBL 5.239999771118164)
Descriptors: MW 425.41, ALogP 4.92, HBA 5, HBD 2, PSA 71.32, QED 0.48
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIKey: VVURKQBQHYHEMC-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 399.45, ALogP 4.27, HBA 4, HBD 1, PSA 67.45, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: CMQURCSWGOOJEF-DNHJLFCISA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 422.8 nM (pChEMBL 6.369999885559082)
Descriptors: MW 541.69, ALogP 2.94, HBA 6, HBD 2, PSA 117.34, QED 0.54
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NCc1cccc(Br)c1O)CCC3
InChIKey: USWKFGHOSRPPQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.28, ALogP 3.73, HBA 5, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2cc3c(F)cccc3[nH]2)C(=O)O)cc1
InChIKey: OBCYWNASNKEVGW-KRWDZBQOSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.35, ALogP 2.74, HBA 3, HBD 3, PSA 91.42, QED 0.63
Compound (SMILES): CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AXDYXUUTKFMEMM-YDQXKSBXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 554.67, ALogP 3.31, HBA 7, HBD 4, PSA 136.4, QED 0.19
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCN(C(=O)c5ccc(C(=O)NO)s5)CC4)c4ncnc(N)c34)ccc2o1
InChIKey: XKQWUBPQPZBRPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 533.57, ALogP 2.53, HBA 12, HBD 4, PSA 191.31, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: QPNBKZKOFCMXFL-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 640.67, ALogP 6.09, HBA 8, HBD 2, PSA 137.4, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc(SC)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: XLHXAKNUXURIJF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 541.46, ALogP 7.21, HBA 7, HBD 2, PSA 85.37, QED 0.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: JCOWJJBYVFZCKK-ACTIEUSLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1635.94
Compound (SMILES): CN(C)c1ccc(C2OB(O)c3cc4c(cc32)OCO4)cc1
InChIKey: ILPWDRPGOMZETE-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 297.12
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.O=S(=O)(O)c1ccccc1
InChIKey: OUYBOPYVKLCCKM-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)NCc1ccccc1
InChIKey: BBXPNYJYPBEHFF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 442.47, ALogP 4.3, HBA 5, HBD 2, PSA 97.75, QED 0.42
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc(F)cc2)nc2[nH]cc(F)c12)S(C)(=O)=O
InChIKey: VCHCBXMIXKWBPW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 459.48, ALogP 3.38, HBA 7, HBD 3, PSA 115.9, QED 0.39
Compound (SMILES): Cc1ccc(Cn2c(S)nc3c(Cl)nc(N)nc32)c(F)c1
InChIKey: QRMZJZQRVAMBCG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.78, ALogP 2.85, HBA 6, HBD 2, PSA 69.62, QED 0.56
Compound (SMILES): COc1cc2ncnc(-c3c(-c4ccccc4)n(Cc4ccccc4Br)c4ccccc34)c2cc1OCCCN1CCOCC1
InChIKey: WSOJDUFWINGDJI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in HEK293T cells assessed as reduction in paclitaxel IC50 at 1 uM pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 663.62, ALogP 7.84, HBA 7, HBD 0, PSA 61.64, QED 0.14
Compound (SMILES): CNC(=O)c1cc(C(=O)N(C)C)cc(Cc2ccccc2)n1
InChIKey: MROFSUPKFQQIJI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 297.36, ALogP 1.73, HBA 3, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: BUYGAWGKHIMJKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.39, ALogP 0.53, HBA 5, HBD 1, PSA 113.92, QED 0.85
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C(=O)OC)ccc2F)c1=O
InChIKey: HATRYXVNUZEIJK-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 428.46, ALogP 0.93, HBA 8, HBD 1, PSA 99.56, QED 0.56
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3c(C)c-2sc13
InChIKey: LHBDFSZOARHGLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 = 197.33 nM (pChEMBL 6.710000038146973)
Descriptors: MW 547.62, ALogP 3.48, HBA 10, HBD 2, PSA 140.99, QED 0.33
Compound (SMILES): N#Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1Cc1cccc(Cl)c1
InChIKey: RCAGHKBQZWGIOM-SUMDDJOVSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 548.05, ALogP 2.66, HBA 10, HBD 3, PSA 168.29, QED 0.34
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CN(C=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZDHFRWUXYBOYAJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 525.43, ALogP 2.56, HBA 5, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2ccncc2C(N)=N1
InChIKey: JKGKDTCSFLEUTI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing APP assessed as reduction in Abeta40 by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 400.42, ALogP 2.92, HBA 6, HBD 2, PSA 117.05, QED 0.7
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccn[nH]4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: XCATUHMHSYZEIY-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 570.74, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: GMEBGODSDUZIDM-VARMWWPZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in HEK293 cells assessed as inhibition of glucogon-induced cAMP production
Measurement: IC50 = 472.2 nM (pChEMBL 6.329999923706055)
Descriptors: MW 2999.36
Compound (SMILES): COC(=O)c1cn(C)c2ccc(-c3ccccc3)cc12
InChIKey: PHHZPBVYRAXBOT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 monomer response element NBRE expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.31, ALogP 3.63, HBA 3, HBD 0, PSA 31.23, QED 0.66