lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCN(Cc2ccc(C(=O)NO)cc2)c2ccc(F)cc21
InChIKey: MLSIYEUXIKUUSS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Enzyme Activity Inhibition Assay (In Vitro): The effectiveness, or potency, of a present HDACI with respect to inhibiting the activity of an HDAC is measured by an IC50 value. The quantitative IC50 value indicates the concentration of a particular compound that is needed to inhibit the activity of an enzyme by 50% in vitro. Stated alternatively, the IC50 value is the half maximal (50%) inhibitory concentration of a compound tested using a specific enzyme, e.g., HDAC, of interest. The smaller the IC50 value, the more potent the inhibiting action of the compound because a lower concentration of the compound is needed to inhibit enzyme activity by 50%.In preferred embodiments, a present HDACI inhibits HDAC enzymatic activity by about at least 50%, preferably at least about 75%, at least 90%, at least 95%, or at least 99%.Compounds of the present invention were tested for IC50 values against both HDAC6 and HDAC1. In some embodiments, a present compound also was tested against HDAC1, 2, 3, 4, 5, 8, 10, and 11. The tested compounds showed a range of IC50 values vs. HDAC6 of about 1 nm to greater than 30 μm, and a range of IC50 values vs. HDAC1 of about 91 nm to greater than 30 μm. Therefore, in some embodiments, a present HDACI is a selective HDAC6 inhibitor which, because of a low affinity for other HDAC isozymes, e.g., HDAC1, give rise to fewer side effects than compounds that are non-selective HDAC inhibitors.In some embodiments, the present HDACIs interact with and reduce the activity of all histone deacetylases in a cell. In some preferred embodiments, the present HDACIs interact with and reduce the activity of fewer than all histone deacetylases in the cell. In certain preferred embodiments, the present HDACIs interact with and reduce the activity of one histone deacetylase (e.g., HDAC-6), but do not substantially interact with or reduce the activities of other histone deacetylases (e.g., HDAC-1, HDAC-2, HDAC-3, HDAC-4, HDAC-5, HDAC-7, HDAC-8, HDAC-9, HDAC-10, and HDAC-11).
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 328.39, ALogP 3.63, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2)cc1
InChIKey: PNISFUZKCTXGFE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 461.97, ALogP 5.07, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): CC(C)COc1ccc(-c2nc(N)cc(O)n2)cc1C#N
InChIKey: PIWYVAQALRXUNR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 284.32, ALogP 2.34, HBA 6, HBD 2, PSA 105.05, QED 0.89
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccsc4)[C@@]2(C)C3)cc1
InChIKey: HOBAQIGXJTWJIG-SDHOMARFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.58, ALogP 5.6, HBA 5, HBD 1, PSA 47.28, QED 0.6
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(COc3ccc(C(F)(F)F)cc3Cl)c2)c1
InChIKey: NOLRIQNKAFOJQV-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 449.81, ALogP 5.89, HBA 3, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc([C@H]5[C@@H]6CCC[C@@H]65)n4c3c2)c1
InChIKey: MQXVMMLHAWPDPI-QWHZDKJVSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 377.4, ALogP 4.79, HBA 5, HBD 0, PSA 55.97, QED 0.52
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)Cc1ccc(F)cc1
InChIKey: ZPTQXVAFWPNDIC-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.64, ALogP 7.91, HBA 3, HBD 1, PSA 49.77, QED 0.29
Compound (SMILES): CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: QNTJQVZVZCGYKL-QWXSGBELSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant ctHtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate pretreated for 10 min followed by substrate addition and measured after 30 minutes
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 613.74, ALogP 6.39, HBA 6, HBD 2, PSA 114.04, QED 0.28
Compound (SMILES): CCC(Oc1ccc(F)cc1Cl)C1CCN(C(=O)[C@H]2C[C@]3(COC(=O)N3)C2)CC1
InChIKey: DLCQFCIKIALUFW-CPAPOSNUSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 424.9, ALogP 3.76, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccsc4)[C@@]2(C)C3)cc1
InChIKey: LMUMLYVXRLBQRQ-SDHOMARFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.58, ALogP 5.9, HBA 4, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): CCOC(=O)c1ccnc(-c2nn(C)cc2-c2cccc(N3CCOCC3)c2)c1
InChIKey: XYXCGCHJBOWOKV-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 20430 nM (pChEMBL 4.690000057220459)
Descriptors: MW 392.46, ALogP 3.16, HBA 7, HBD 0, PSA 69.48, QED 0.62
Compound (SMILES): O=C(OC1CC1)N1CCc2cc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21
InChIKey: MKRAOPIUCCGVMW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 394.45, ALogP 4.55, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Cn1nccc1-c1c(-c2cccc(C#N)c2F)nc(N)c2nn(Cc3ccccn3)nc12
InChIKey: WDIMPXNTABEEDG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of L0058RED from adenosine A2A receptor (unknown origin) in Tag-lite labeled cells measured after 45 mins by fluorescence based HTRF assay
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 425.43, ALogP 2.93, HBA 9, HBD 1, PSA 124.12, QED 0.47
Compound (SMILES): COc1ccc(C(Nc2ccccc2)n2c(=O)ccc3cc(O)ccc32)cc1
InChIKey: IDIQFBFEKHSLNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR-TK (unknown origin) by ELISA
Measurement: IC50 = 14260 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.42, ALogP 4.37, HBA 5, HBD 2, PSA 63.49, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OCCN6CCC[C@@H]7OCC[C@@H]76)ccn45)ncn3)cc2)cn1
InChIKey: LPVPQEXAFSGDOJ-YTMVLYRLSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST-tagged human recombinant C-KIT V654A mutant (544 to end residues) using GGMEDIYEFMGGKKK as substrate measured after 40 mins in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 550.67, ALogP 4.44, HBA 10, HBD 1, PSA 94.63, QED 0.29
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1cccc(F)c1
InChIKey: JEOHUNRRFCRRLW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 373.43, ALogP 5.02, HBA 2, HBD 3, PSA 56.92, QED 0.44
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4c(F)cc(F)cc43)C[C@@H]21
InChIKey: BEYUSXVOFZUXLC-PXFYCIBDSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.9, ALogP 5.37, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2cnc(N3CCN(CC4CC4)CC3)cc2C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: CWOPVAGVHOYUSO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 610.8, ALogP 4.9, HBA 6, HBD 2, PSA 101.64, QED 0.34
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5cccc(F)c5)c4)ccnc3c2)cn1
InChIKey: YFMRWYHXGBJCCC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 452.54, ALogP 5.6, HBA 6, HBD 1, PSA 58.87, QED 0.35
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1nc2ccccc2[nH]1
InChIKey: NRIXQNDLAOFTDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 270.27, ALogP 3.35, HBA 2, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccn3c(-c4ccc(-c5ccc(F)cc5)s4)cnc3c2)cc1
InChIKey: UHUJWTIIQOQKPX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 448.54, ALogP 5.94, HBA 5, HBD 0, PSA 51.44, QED 0.34
Compound (SMILES): CNC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: TXSGJKULBBFHGT-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 343.73, ALogP 4.3, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(CCc3c(C)[nH]c4cc(Cl)cc(Cl)c34)nn2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(N)=O)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](Cc2ccc4ccccc4c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CCCCNC3=O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: NFGKGHDHIHVEDO-ANCQKIQRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GPPNP bound KRAS G12V mutant (unknown origin) assessed as reduction in KRAS/GST-fused Raf RBD interaction incubated for 2 hrs by HTRF assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 2550.76
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(NC(C)=O)c3)c(=O)oc2c1
InChIKey: CKLMKXDIYDBIPU-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 465.55, ALogP 4.37, HBA 6, HBD 2, PSA 100.88, QED 0.46
Compound (SMILES): C[C@@H]1CC[C@@H](Nc2nc(NC3(C)CC3)ncc2C(N)=O)C[C@H]1O
InChIKey: SAAFPELODWNTEY-CKYFFXLPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q91Y86
Assay: Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosphorylation incubated for 30 mins by cellular assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 319.41, ALogP 1.5, HBA 6, HBD 4, PSA 113.16, QED 0.65
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: PZBWLYOJMJRYCD-NRFANRHFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.42, ALogP 2.64, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2cc(OC(=O)N3CCCCC3)cc(O)c21
InChIKey: JJBJGWQQJZMGGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed type inhibition of equine serum BuChE by double reciprocal analysis
Measurement: Ki = 1597 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.4, ALogP 3.79, HBA 6, HBD 2, PSA 96.3, QED 0.82
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2cc(-c3ccc(F)cc3)ccc12
InChIKey: NWYDGQUIDIMMEZ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.43, ALogP 3.7, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): Cc1cccc(CNCCOc2cccc3c2CCN3S(=O)(=O)c2ccccc2)c1
InChIKey: IIRVWIJOWBVCJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.55, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: VPIBZEMGXNTWKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 534.52, ALogP 3.64, HBA 9, HBD 1, PSA 111.35, QED 0.4
Compound (SMILES): COc1ccc(CN2CC(=O)N(Cc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: OGACOWVCVRMJGP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 369.38, ALogP 1.78, HBA 5, HBD 2, PSA 99.18, QED 0.46
Compound (SMILES): CCn1nc(-c2ccc(C)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)oc1=O
InChIKey: OWPMRXOYWPQBNY-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 435.43, ALogP 5.03, HBA 5, HBD 1, PSA 77.13, QED 0.48
Compound (SMILES): COc1cc(NC(=O)C(CN)CC(C)C)ccc1-c1cnco1
InChIKey: QMGRVRMUJBLUQR-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 317.39, ALogP 2.91, HBA 5, HBD 2, PSA 90.38, QED 0.82
Compound (SMILES): CCC12CC3CC(C1)CC(NNC(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
InChIKey: TVRAWMUKPGMPSP-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 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 366.43, ALogP 4.69, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): Cc1nn(C2CCOCC2)cc1-c1nc2c(-c3ccc4c(c3)CCC[C@@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1
InChIKey: ZJVGDVFZOUURTK-VWLOTQADSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 580.69, ALogP 5.64, HBA 9, HBD 2, PSA 136.64, QED 0.27
Compound (SMILES): N#Cc1cc(-c2ncccn2)ccc1OCC1CCCCC1
InChIKey: BCDXWILWBYCZJE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 4446 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.37, ALogP 3.97, HBA 4, HBD 0, PSA 58.8, QED 0.86
Compound (SMILES): CC(C)CCn1c(CN2C(=O)C3(CC3)c3cc(F)ccc32)nc2cc(CN)ccc21
InChIKey: DWHITVAUIBSDEK-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 406.51, ALogP 4.26, HBA 4, HBD 1, PSA 64.15, QED 0.67
Compound (SMILES): CCN(CC)CCn1c2ccccc2n2c(C(=O)c3ccc(-c4ccccc4)cc3)c(C)nc12
InChIKey: BOTAUGIOASSDMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293T cells cotransfected with GFP assessed as reduction in ADPR-induced current by whole cell patch-clamp method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 450.59, ALogP 5.84, HBA 5, HBD 0, PSA 42.54, QED 0.28
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc2[nH]c(-c3ccc(C(=O)N4CCOCC4)cc3)nc12
InChIKey: CMNOPGSZOYYDCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 573.7, ALogP 6.62, HBA 5, HBD 2, PSA 100.21, QED 0.25
Compound (SMILES): Cn1ncc(NC2CCCCNC2)c(Cl)c1=O
InChIKey: JETPXULQEWGANS-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 256.74, ALogP 0.99, HBA 5, HBD 2, PSA 58.95, QED 0.83
Compound (SMILES): C=C(C[C@@H](O)C(=O)O)C(=O)O
InChIKey: UEBQCRUWROCTOK-SCSAIBSYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of recombinant human GST-tagged TET2 (1099 to 1936 residues) expressed in Escherichia coli BL21 (DE3)pLysS assessed as reduction in 5hmc level incubated for 2 hrs by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 160.12, ALogP -0.54, HBA 3, HBD 3, PSA 94.83, QED 0.48
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc2[nH]c(-c3ccccc3)cc2c1
InChIKey: WFIKAUZHKZNKKY-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 342.4, ALogP 4.55, HBA 2, HBD 3, PSA 69.81, QED 0.51
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2ccc(F)c(Cl)c2)ccn1
InChIKey: XLMLXMJHTKZVCU-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.89, ALogP 3.88, HBA 4, HBD 2, PSA 65.46, QED 0.63
Compound (SMILES): O=C(Cc1cccc(F)c1F)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: ZKJAYGCRGDBRTA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 429.78, ALogP 4.68, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: JAVTYZNOYIDUSP-CCVNUDIWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.33, ALogP 4.73, HBA 4, HBD 3, PSA 99.24, QED 0.29
Compound (SMILES): COc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: POLOQBZTXAWWJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.51, ALogP 4.05, HBA 9, HBD 0, PSA 86.51, QED 0.39
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccnc(OCCOCCOCCOCCn4cc(COCCOCCOCCCCCC[C@](C)(O)C5CC[C@H]6[C@@H]7CC=C8C[C@@H](O)CC[C@]8(C)[C@H]7CC[C@]56C)nn4)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: RAFAEJWFPOYWKB-ZRGQZHORSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1252.11
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OC/C=C\COc3cccc2c3)cc1OC
InChIKey: QGOZUOJTJYDDMS-LMRHAXCESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 727.9, ALogP 8.01, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc(OC)c1O
InChIKey: NTNSGKOURZQJSK-OYHLQXKGSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 597.73, ALogP 3.44, HBA 8, HBD 4, PSA 151.42, QED 0.16
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)/C=C\C(=O)N1CCCCC1)(C3)C2
InChIKey: MJNRVESAIJUZCU-SREVYHEPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 21514.4 nM (pChEMBL 4.670000076293945)
Descriptors: MW 344.5, ALogP 3.42, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc(C)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: OEHRSXJVWNJIGB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: FGFR-4 wild type assay: In each well of a 384-well plate, 0.5 ng/ul of wild type FGFR-4 (Carna Biosciences, Inc.) was incubated in a total of 12.5 ul of buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 10 mM MgCl2, 1 mM DTT) with 1 uM CSKtide (5-FAM-KKKKEEIYFFFG-NH2) and 400 uM ATP at 25 C for 90 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 ul of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper LabChip® EZ Reader II (protocol settings: −1.9 psi, upstream voltage −700, downstream voltage −3000, post sample sip 35 s).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 523.42, ALogP 7.11, HBA 6, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(NC(C)=O)cc4)cc23)cc1
InChIKey: PVMYRLVGSWLCSL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.4, ALogP 4.26, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=C1COc2ncc(C(=O)N3CCC(COc4ccc(F)cc4Cl)CC3)cc2N1
InChIKey: CMAHVJKXVJAKIY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 419.84, ALogP 3.14, HBA 5, HBD 1, PSA 80.76, QED 0.82
Compound (SMILES): O=C(CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12)NC1CC1
InChIKey: IUGDOKYOMQOXPG-SFHVURJKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 451.48, ALogP -0.08, HBA 6, HBD 3, PSA 137.57, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CCO1)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: IZUSAUVLJFVZBH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 580.5, ALogP 3.6, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): CCCN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NC(C)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OHJCPMUQJCGTSV-AXEKQOJOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 385.51, ALogP -1.11, HBA 6, HBD 7, PSA 175.22, QED 0.11
Compound (SMILES): Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@@H](CC(F)F)c3cnc4ccc(F)cn34)ccc2[nH]1)C1CCC(F)(F)CC1
InChIKey: LDBLAFRBJGYFJE-OSPHWJPCSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HDF cells assessed as IL-6 release incubated for 5 hrs by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 605.54, ALogP 6.26, HBA 7, HBD 2, PSA 114, QED 0.2
Compound (SMILES): COC(=O)c1cccc(CNCCc2c[nH]c3c2C(=O)C2=C(C3=O)c3c(C)ccc(OC)c3CC23C(=O)N(C)C(=O)N3C)c1
InChIKey: PCUSJLUUSHNIOK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 251.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 596.64, ALogP 3.1, HBA 8, HBD 2, PSA 138.11, QED 0.24
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@H]1CN2CC(C(=O)NCCN3C(=O)c4cc(O)c(O)cc4C3=O)=C(C(=O)O)N2C1=O)c1nc(N)sc1Cl)C(=O)O
InChIKey: QXNPTNHDTLQGFU-PDGNTUSWSA-N
Target: Penicillin-binding protein 3 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q51504
Assay: Inhibition of Pseudomonas aeruginosa PBP3 assessed as reduction in fluorescence intensity using Bocillin-protein as fluorescent substrate preincubated for 20 mins measured after 20 mins by SDS PAGE analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 721.06, ALogP -1.32, HBA 15, HBD 7, PSA 294.69, QED 0.06
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2cnc(C#N)c(C(F)(F)F)c2)C(=S)N1C
InChIKey: GVVNCBCLKYSFQV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 477.44, ALogP 2.57, HBA 5, HBD 1, PSA 89.33, QED 0.53
Compound (SMILES): C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C)CC3)c(C(F)(F)F)c2c1)N1C2CCCC1CC(C(=O)O)C2
InChIKey: CERDYVGRKLJTIJ-SQTBUWMHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 503.61, ALogP 7.59, HBA 3, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): Brc1cnc2[nH]nc(-c3ccccc3)c2c1
InChIKey: GLFWEKWSAFPRQG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 274.12, ALogP 3.39, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Fc1c(NCc2ncc(Cl)s2)ccc2sncc12
InChIKey: JROQRTFBKJUFBO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 299.78, ALogP 4.16, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): Nc1nc(Cl)c2nc(S)n(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIKey: MRXOKQLTKSGIKB-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 359.76, ALogP 3.42, HBA 6, HBD 2, PSA 69.62, QED 0.54
Compound (SMILES): COCCN1CCC(c2cn3c(nc4ccccc43)c(N)n2)CC1
InChIKey: XAMBODUIPOOOOQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 2.29, HBA 6, HBD 1, PSA 68.68, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)C(CCC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: UHZXZNLUHMVENQ-GLSFLMLKSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1522.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: YVQXATPGALYVDI-DWXRJYCRSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 525.65, ALogP 6.58, HBA 5, HBD 3, PSA 104.92, QED 0.19
Compound (SMILES): COc1cc2c(NCc3ccc(C(=O)NO)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: QBKLIARRJUTMTQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 530.63, ALogP 5.41, HBA 8, HBD 3, PSA 109.09, QED 0.13
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccccc5=O)cc4)CC3)c2c1
InChIKey: HWNWJCBFFGHPGX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 451.57, ALogP 4.34, HBA 5, HBD 1, PSA 68.06, QED 0.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1764.13
Compound (SMILES): CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-n3cc(Cl)ccc3=O)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: XVNGBUQTJNBKGB-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 571.05, ALogP 4.74, HBA 8, HBD 2, PSA 127.69, QED 0.3
Compound (SMILES): CC(Oc1cccc(NC(=O)c2ccc(Oc3ccccc3)cc2)c1)C(=O)O
InChIKey: IODUSHVUSSXLMF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 4.58, HBA 4, HBD 2, PSA 84.86, QED 0.63
Compound (SMILES): CCCOc1cc(Cl)cc(-c2cc(-c3c[nH]c(=O)[nH]c3=O)cn(-c3cccnc3)c2=O)c1
InChIKey: GJCBTWHGKCNYAB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.88, ALogP 3.39, HBA 6, HBD 2, PSA 109.84, QED 0.47
Compound (SMILES): O=C(O)c1cc(F)c2c(c1)C(=O)c1ccccc1C2=O
InChIKey: OMUWESAOLPTVMY-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 270.21, ALogP 2.3, HBA 3, HBD 1, PSA 71.44, QED 0.74
Compound (SMILES): O[C@@H]1CCN(Cc2ccc3c(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)nsc3c2)C1
InChIKey: NYRRFAAEZAYTHH-GOSISDBHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 106.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 494.02, ALogP 5.7, HBA 7, HBD 2, PSA 66.85, QED 0.37
Compound (SMILES): N#Cc1nc2cccc(Cl)c2[nH]1
InChIKey: YOMOXWWPTQKERA-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 177.59, ALogP 2.09, HBA 2, HBD 1, PSA 52.47, QED 0.67
Compound (SMILES): O=C(C[C@@H](O)CCc1ccc(O)c(O)c1)O[C@@H]1Cc2c(O)cc(O)cc2C[C@@H]1c1ccc(O)c(O)c1
InChIKey: YLXFTZYHPZIKSW-ADLZZSLISA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of TET1 (unknown origin)
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 496.51, ALogP 3.1, HBA 9, HBD 7, PSA 167.91, QED 0.19
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VHTBVZBRBLYBGN-SMOUGCODSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1593.86
Compound (SMILES): COc1ccc(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C(C)=O
InChIKey: CTVXHVUEIOOGDK-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.53, ALogP 3.92, HBA 7, HBD 0, PSA 91.15, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)COCCOCCOCCOCCOc2cc3nccc(Nc4ccc5scnc5c4)c3cc2S(=O)(=O)C(C)(C)C)CC1
InChIKey: ZONXEAPSKLKEFI-YXNAAVGFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1131.38
Compound (SMILES): COc1cc(-c2cncn2CCC(=O)NCCOc2ccccc2)ccc1OCc1ccccc1
InChIKey: YACOFOSLEXGZKW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 471.56, ALogP 4.72, HBA 6, HBD 1, PSA 74.61, QED 0.3
Compound (SMILES): C/C=C/C(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: ONZGVILAYLHELC-RRGNZLCHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 531.06, ALogP 6.19, HBA 6, HBD 3, PSA 95.17, QED 0.25
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCNC(=O)CC
InChIKey: VQPBJJRBTBYILE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 291.35, ALogP 1.97, HBA 5, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)c(Cl)s2)C[C@@H]1O
InChIKey: XKTWBXUBNVQZSI-KYJSFNMBSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 557.48, ALogP 3.44, HBA 9, HBD 3, PSA 144.5, QED 0.34
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(Br)c3)n2)cc1
InChIKey: WCJCYQRAPOOEAZ-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 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.29, ALogP 4.97, HBA 5, HBD 3, PSA 78.94, QED 0.46
Compound (SMILES): O=C(OCC(F)F)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: KRNUKEYMMFBVIP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 incubated for 2 hrs
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 413.81, ALogP 5.6, HBA 5, HBD 1, PSA 64.11, QED 0.34
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: XCLVEHUGZNSRBB-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 397.4, ALogP 4.48, HBA 3, HBD 1, PSA 59.22, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: TYQPYKTVALPLKV-INJMXHEASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) using FITC-DGpYPEPA-NH2 as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 726.68, ALogP -2.11, HBA 10, HBD 8, PSA 295.3, QED 0.08
Compound (SMILES): COc1ccc(C2=N/C(=C/c3ccc(O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NYAREIXEICMJFJ-KGENOOAVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 449.49, ALogP 2.88, HBA 6, HBD 2, PSA 122.29, QED 0.58
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(NC(N)=O)cc4)cc23)cc1
InChIKey: APFOPVHPNQUBPI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.39, ALogP 3.79, HBA 4, HBD 3, PSA 105.92, QED 0.52
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@@H]3CCCc4cn[nH]c43)ccc2nc1N
InChIKey: ZDDPOIHQWSXGDO-OAQYLSRUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Binding affinity to PRMT5 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 480.49, ALogP 4.98, HBA 5, HBD 2, PSA 100.79, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2cc3c(CNC4CCNC4)coc3cc2-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: QJCOGKFIBGKNEC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 469.59, ALogP 6.76, HBA 4, HBD 2, PSA 60.99, QED 0.29
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: KMXXQTFGOXONQX-WRCAVZGJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 854.79, ALogP 4.2, HBA 6, HBD 6, PSA 185.51, QED 0.06
Compound (SMILES): Cc1cn(C2CCN(Cc3ccnc(Oc4cccc(Cl)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: PGRSUPJKEDVVNG-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 426.9, ALogP 3.52, HBA 6, HBD 1, PSA 80.22, QED 0.67