lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CNC(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O
InChIKey: MBTBDRKHZRHIDF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 304.24, ALogP 2.93, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@@H](c2ccc(NC3CN(CCCF)C3)c(F)n2)N1CC(F)(F)F
InChIKey: KPNMZYDKYZNYIC-ASSNKEHSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1×ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1×AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value.
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 512.5, ALogP 4.59, HBA 5, HBD 2, PSA 60.08, QED 0.36
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)c2ccc(F)cc2)sc1NC(=O)C1(O)CC1
InChIKey: DDEMLRLUQJYHFQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing YFP incubated for 10 mins by halide potentiator assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.41, ALogP 1.28, HBA 6, HBD 3, PSA 126.56, QED 0.67
Compound (SMILES): CC(C)(O)c1ncc(-c2ccc3ncc(Cl)c(NC(C)(C)c4ccccc4)c3c2)cn1
InChIKey: NKRBYYXQWSYIRP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.95, ALogP 5.92, HBA 5, HBD 2, PSA 70.93, QED 0.41
Compound (SMILES): CCN(CC)CCOc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: LLFPHFOEAUTJGC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 428.53, ALogP 2.93, HBA 7, HBD 2, PSA 99.02, QED 0.67
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1coc(-c2c(F)cccc2F)n1
InChIKey: RMRGCJULFSHJHN-NBVRZTHBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 334.31, ALogP 2.65, HBA 6, HBD 0, PSA 82.49, QED 0.79
Compound (SMILES): O=C(Nc1cccnc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: PLFZJRIMEDNTJO-SFTDATJTSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.98, ALogP 5.51, HBA 4, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1cc2cc(C)ccc2n1Cc1ccc(OCc2ccccc2)cc1
InChIKey: JWVZDUZGELARIG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 6.06, HBA 3, HBD 0, PSA 34.47, QED 0.34
Compound (SMILES): COc1ccc2ncc(F)c(CC[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1
InChIKey: FLJJTCAGDXEGOK-HNSKJHPRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.47, ALogP 1.97, HBA 9, HBD 2, PSA 116.72, QED 0.54
Compound (SMILES): NC1CCC(C(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)CC1
InChIKey: XBMOWNBEYVKSPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.5, ALogP 1.87, HBA 7, HBD 3, PSA 110.21, QED 0.43
Compound (SMILES): N#Cc1ccc(N2CCN([C@@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
InChIKey: PQHSBQMZINJNST-FQEVSTJZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.5, ALogP 3.49, HBA 5, HBD 2, PSA 89.15, QED 0.62
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@@H](C)COC[C@@H]2C)n1
InChIKey: YXQKBQLVKBUCLZ-AGIUHOORSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIKey: QNUVPUCHBZBCLR-ACFNIHOCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 581.82, ALogP 1.75, HBA 11, HBD 6, PSA 209.38, QED 0.16
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: VGJQLSYFQXCGJU-JOCHJYFZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibition of mitoxantrone efflux by fluorescence based flow cytometry
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 575.42, ALogP 5.13, HBA 6, HBD 2, PSA 110.63, QED 0.25
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](COCc4ccc(Cl)cc4)[C@@H](OCc4ccc(Cl)cc4)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: TYQPKKFZRXIBQG-CAPDEMQOSA-N
Target: Gap junction alpha-1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P17302
Assay: Inhibition of human Cx43 expressed in Escherichia coli LB2003 cells in medium containing 8 mM K+ and 10 uM IPTG by measuring cell growth after 18 hrs by plate reader
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 733.64, ALogP -1.54, HBA 15, HBD 9, PSA 260.61, QED 0.12
Compound (SMILES): COC(=O)C(CC#N)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: TYRNKDZXXKSBNZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.9, ALogP 3.5, HBA 6, HBD 1, PSA 101.19, QED 0.6
Compound (SMILES): C=C1[C@H](C)CC[C@@H](C(C)C)[C@@H]1OC(=O)c1ccccc1
InChIKey: NHQZDYZPOGPICW-XOKHGSTOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at recombinant human TRPM8 transiently expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux by whole-cell patch-clamp electrophysiological method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.39, ALogP 4.47, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): COc1cccc(Cn2cc(C#N)c3cc(-c4noc(=O)[nH]4)ccc32)c1
InChIKey: GTJSVMAOIMHCKR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.35, ALogP 2.91, HBA 6, HBD 1, PSA 96.84, QED 0.61
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(C)(O)C(F)(F)F)cn2)c1OC
InChIKey: CPPQJXUUHRZJSG-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 531.5, ALogP 3.16, HBA 9, HBD 4, PSA 151.25, QED 0.34
Compound (SMILES): O=C1CCCC1C1CC(=O)N(c2ccccc2)C1=O
InChIKey: XZHNVXDGKIOUAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 30260 nM (pChEMBL 4.519999980926514)
Descriptors: MW 257.29, ALogP 1.94, HBA 3, HBD 0, PSA 54.45, QED 0.76
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3n2)c1
InChIKey: QOASUWXLPXZDDR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His/FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 411.46, ALogP 3.42, HBA 6, HBD 4, PSA 129.23, QED 0.23
Compound (SMILES): N#Cc1cc2c(Oc3ccc(OS(=O)(=O)F)cc3OCCn3ccc(=O)[nH]c3=O)cc(Cl)cn2c1
InChIKey: WTKKGHGROGZEFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by substrate addition measured after 1 hr by pico-green reagent based fluorescence analysis
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 520.88, ALogP 2.78, HBA 10, HBD 1, PSA 144.89, QED 0.35
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2OC2CN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: XBRQQAVKEBTBHO-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 567.52, ALogP 5.1, HBA 5, HBD 1, PSA 74.77, QED 0.35
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2cccc(Br)c2)ccc1O
InChIKey: DCMXKLDTNZWHMA-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 13070 nM (pChEMBL 4.880000114440918)
Descriptors: MW 405.25, ALogP 2.93, HBA 4, HBD 3, PSA 87.66, QED 0.65
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(C)C
InChIKey: IVWWCUUDABZYOO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 353.46, ALogP 4.98, HBA 2, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1
InChIKey: SLERDZAKCUTBFV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 595.56, ALogP 6.44, HBA 9, HBD 2, PSA 136.31, QED 0.18
Compound (SMILES): CC(C)c1cccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: NOHCOBYYUNDCLS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 333.44, ALogP 4.88, HBA 1, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccncc4)cc32)c(C)c1NC(=O)CCl
InChIKey: JQZODHCAKPDDOC-AXLWCPOOSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 477.95, ALogP 4.19, HBA 4, HBD 4, PSA 115.98, QED 0.31
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(Cl)c2)C[C@H]1F
InChIKey: YETBCWGHKWNNTP-QZTJIDSGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 415.9, ALogP 3.6, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): Clc1ccc(CCCCN2CCn3c(nc4ccccc43)C2)c(Cl)c1
InChIKey: CUTBYGXWWUKIFB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.32, ALogP 5.18, HBA 3, HBD 0, PSA 21.06, QED 0.57
Compound (SMILES): O=C(c1ccccc1)N(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)CC1CC1
InChIKey: ZTONLQGEWQVONN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 459.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 446.42, ALogP 5.06, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc(Cl)c(F)c3)CC2)cc1
InChIKey: XTASPVVCDOAJRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 469, ALogP 6.14, HBA 4, HBD 0, PSA 24.94, QED 0.35
Compound (SMILES): CC1CCN(CCCCCCOc2ccc3oc4ccccc4c(=O)c3c2)CC1
InChIKey: IMIDSGXDTGNBGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 393.53, ALogP 5.62, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)n2nc(-c3ccccn3)nc2N)cc1C
InChIKey: DZGOQOXWBUEYTK-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIA using Mes-dArg-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 293.33, ALogP 2.23, HBA 6, HBD 1, PSA 86.69, QED 0.78
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(CN3CCC(C(N)=O)CC3)Oc3ccccc3F)ccc12
InChIKey: MZSZTHCTCQJCCY-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 544.62, ALogP 4.86, HBA 6, HBD 1, PSA 95, QED 0.29
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(NC3COC3)ccnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: ICYHZXPINXBXFD-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 420.83, ALogP 1.37, HBA 8, HBD 2, PSA 102.55, QED 0.62
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cc3ccccc3)c2)ccc1O
InChIKey: HZSPRONFZPLRLH-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 304.35, ALogP 4.35, HBA 2, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1cccc([N+](=O)[O-])c1
InChIKey: YARPJCNWKKIWRJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 320.26, ALogP 1.95, HBA 7, HBD 0, PSA 107.99, QED 0.41
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](COCc4ccc(F)cc4)[C@@H](OCc4ccc(F)cc4)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YBJHYLFJPIHZPO-CAPDEMQOSA-N
Target: Gap junction alpha-1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P17302
Assay: Inhibition of human Cx43 expressed in Escherichia coli LB2003 cells in medium containing 8 mM K+ and 10 uM IPTG by measuring cell growth after 18 hrs by plate reader
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 700.73, ALogP -2.56, HBA 15, HBD 9, PSA 260.61, QED 0.11
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
InChIKey: QDIMHKWNHMVDJB-WBAXXEDZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.54, ALogP 0.89, HBA 6, HBD 5, PSA 149.62, QED 0.33
Compound (SMILES): Cl.Cn1cc2cc(-c3nn4cc(C5CCNCC5)nc4s3)cc(C#N)c2n1
InChIKey: WDCKXUKCAUFMKL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by MSD assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 363.45, ALogP 2.68, HBA 8, HBD 1, PSA 83.83, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)OCCCCCCSc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: NCEDYFMRNYLPEZ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 502.55, ALogP 4.75, HBA 10, HBD 1, PSA 146.69, QED 0.11
Compound (SMILES): COc1ccc(Oc2c(Cl)cc(NC(=O)CN3CCN(S(C)(=O)=O)CC3)cc2Cl)cc1C(C)C
InChIKey: UCRLIXAPWLBGMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 530.47, ALogP 4.43, HBA 6, HBD 1, PSA 88.18, QED 0.54
Compound (SMILES): Oc1c(C(c2ccc(F)cc2)N2CCCCC2)ccc2scnc12
InChIKey: SNYOBMWQZCENBI-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 342.44, ALogP 4.72, HBA 4, HBD 1, PSA 36.36, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: SSQCJZTZJJXGCX-BALDRSJZSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1911.31
Compound (SMILES): CCCCC/C(=N\S(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: QHHDEWOQSBUPJJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 20.12 nM (pChEMBL 7.699999809265137)
Descriptors: MW 583.66, ALogP 7.24, HBA 6, HBD 1, PSA 99.11, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: WCOXMLFEWOILDZ-YZNIXAGQSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 548.66, ALogP 4.82, HBA 6, HBD 2, PSA 113.01, QED 0.48
Compound (SMILES): C(=C\c1cc2ccc(C3=NCCN3)cc2o1)\c1cc2cc(C3=NCCN3)ccc2[nH]1
InChIKey: ZFXOXVDKDVUPRJ-PLNGDYQASA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.47, ALogP 3.78, HBA 5, HBD 3, PSA 77.71, QED 0.49
Compound (SMILES): Cn1c(CO[C@H]2CN(Cc3c[nH]c4ccccc34)C[C@H]2F)nc2ccccc21
InChIKey: FRCDNIPSRDUZRM-UTKZUKDTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.45, ALogP 3.79, HBA 4, HBD 1, PSA 46.08, QED 0.57
Compound (SMILES): Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccc(Cl)cc3)nc12
InChIKey: BZIJUZKYOHEUHU-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 270.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 348.8, ALogP 4.16, HBA 6, HBD 1, PSA 78.9, QED 0.59
Compound (SMILES): C=C(C)C(=O)Nc1ccc(-c2nc3cc(NC(=O)C(=C)C)ccc3[nH]2)cc1
InChIKey: YXZYUJWBKISZEK-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRL2
Assay: Binding affinity to recombinant human N-terminal His6-tagged BAZ1A (1446 to 1516 residues) expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 15250 nM (pChEMBL 4.820000171661377)
Descriptors: MW 360.42, ALogP 4.26, HBA 3, HBD 3, PSA 86.88, QED 0.59
Compound (SMILES): Cc1ccc([C@@H](Oc2ccc(C(=O)N[C@@H]3CCCN(C(=O)[C@@H]4CCC(=O)O4)C3)nc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIKey: IHSJODAUGPFFCM-ITNQAFBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 576.57, ALogP 3, HBA 7, HBD 2, PSA 126.93, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc([C@@H]2CC(=O)N(C)C2)c(-c2ccc(OC)c(OC)c2)c1
InChIKey: CZOWHOAXNNGART-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4-BD1 (49 to 170 residues) (unknown origin) using Histone H4 peptide as substrate incubated for 1.5 hrs by FRET assay
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.57, ALogP 3.35, HBA 5, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C.CS(=O)(=O)O
InChIKey: ZVAGBRFUYHSUHA-LZOXOEDVSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-His6-tagged human AspH (315-755) expressed in Escherichia coli BL21 (DE3) using 1 uM hFX-CP as substrate mixture with 3 uM 2OG, 100 uM L-ascorbic acid and 2 uM FAS incubated for 35 mins by MS analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 317.39, ALogP 1.02, HBA 2, HBD 2, PSA 53.17, QED 0.73
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: XTOUNVKAMYEELG-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 450.54, ALogP 2.63, HBA 6, HBD 2, PSA 106, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(C)C(=O)NCC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: IOMTYEAZBYJHFQ-KUKKOASDSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 3413.02
Compound (SMILES): C=CC(=O)NCCNc1c(NCc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(=O)NC)n3)cc2)c(=O)c1=O
InChIKey: HTADFAXGWGDWNE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 608.58, ALogP 3.26, HBA 10, HBD 6, PSA 166.24, QED 0.08
Compound (SMILES): CC(C)CCNc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: VHRQDKVZKIPKMN-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.59, ALogP 4.29, HBA 5, HBD 3, PSA 94.56, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)C(F)(F)C1
InChIKey: HIGHKLARIHEXST-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.84, ALogP 4.62, HBA 3, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1cccc(C(=O)c2n[nH]c3ncc(-c4ccc5c(c4)OCCO5)cc23)c1F
InChIKey: ISWVAGVXQIZFRE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 468.47, ALogP 3.14, HBA 7, HBD 2, PSA 123.27, QED 0.43
Compound (SMILES): Cc1c(Cc2ccc(-c3ccccc3)cc2)c(=O)oc2cc(OCC(O)CNc3nccs3)ccc12
InChIKey: ZBOKNLXDBMUSQE-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 498.6, ALogP 5.67, HBA 7, HBD 2, PSA 84.59, QED 0.25
Compound (SMILES): c1ccc(-c2nccc3c4ccccc4n(CC4CC4)c23)nc1
InChIKey: LHRZXCPICXEOAV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 4.66, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): C=CC(=O)N[C@@H]1CC[C@@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: HSUGNMZPSHOTNZ-HZPDHXFCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.51, ALogP 2.4, HBA 6, HBD 3, PSA 117.07, QED 0.38
Compound (SMILES): Oc1ccc(C(=C(Cn2ccnc2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: SVJCBEBQBNUOBF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase incubated for 30 mins using fluorometric substrate 7-methoxy-4-trifluoromethylcoumarin in presence of NADPH cofactor mix by fluorometric assay
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 368.44, ALogP 4.95, HBA 4, HBD 2, PSA 58.28, QED 0.49
Compound (SMILES): Cc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)C)c6)nc45)nc23)cn1
InChIKey: DTKGWKGJYSWAFL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 492.55, ALogP 4.44, HBA 8, HBD 3, PSA 142.95, QED 0.31
Compound (SMILES): O=C(NCCCCc1ccccc1)n1cc(-c2ccncc2)oc1=O
InChIKey: HZRVBVGJLZTDOY-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 337.38, ALogP 3.08, HBA 5, HBD 1, PSA 77.13, QED 0.7
Compound (SMILES): Cc1c(Cc2ccc(F)cc2F)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIKey: ZQXBIIGYEJUIFR-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 486.52, ALogP 2.91, HBA 6, HBD 2, PSA 106, QED 0.47
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](OC(=O)Cn2nnnc2-c2ccc(Cl)cc2)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: XFKTYOZOUFBLQY-OUVAQKMOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 679.35, ALogP 8.51, HBA 8, HBD 0, PSA 96.2, QED 0.29
Compound (SMILES): Nc1nc2nc(C(=O)NCC(=O)O)cnc2c(=O)[nH]1
InChIKey: CGDYFAVFPXPHPZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 264.2, ALogP -1.89, HBA 7, HBD 4, PSA 163.95, QED 0.5
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCC(NC(C)=O)C2)n1
InChIKey: UEZXOXSTMHZOTN-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.48, ALogP 0.75, HBA 6, HBD 3, PSA 136.73, QED 0.47
Compound (SMILES): FC(F)Oc1ccc(-c2nnc3cncc(OCCC45C6C7C8C6C4C8C75)n23)cc1
InChIKey: RXAWCKZPAXRRNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 408.41, ALogP 3.53, HBA 6, HBD 0, PSA 61.54, QED 0.6
Compound (SMILES): COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CN1CCC[C@H]1C(=O)O
InChIKey: NBJKNWZRYURFMD-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.54, ALogP 4.61, HBA 4, HBD 1, PSA 70.08, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: OOLXXVMFVSTNLJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) by NanoBRET cellular target engagement assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.39, ALogP 5.18, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): O=C(NCCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: KHTGPYIYICOLJN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 310.2 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.46, ALogP 2.6, HBA 5, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): COc1ccc2ncc(F)c(CC[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2n1
InChIKey: GXSVIBFGTNEGOD-HNSKJHPRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.34, ALogP 4.55, HBA 6, HBD 1, PSA 65.5, QED 0.55
Compound (SMILES): CC(=O)N(Cc1ccc(OCc2ccccc2)cc1)c1cc(C)cc(C)c1
InChIKey: SNSXLEDUJIUCDF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 737.8 nM (pChEMBL 6.130000114440918)
Descriptors: MW 359.47, ALogP 5.44, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCC(F)(F)CC3)ccn2)ccn1
InChIKey: HUWQWBRMFZNJPK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 469.54, ALogP 6.06, HBA 7, HBD 2, PSA 85.09, QED 0.44
Compound (SMILES): NCc1ccc(NC(=O)N(CCCCO)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: VTRGFHYHEAEHGS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in HEK293/T17 cells using pre-incubated for 10 mins before Ac-GAK(Ac)-AM substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 386.45, ALogP 2.07, HBA 5, HBD 5, PSA 127.92, QED 0.26
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(C(O)CO)c21
InChIKey: ZKUPTBAQAXCTCP-SLQYJNCFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human PBMC cells assessed as increase in IFNp by electrochemiluminescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 678.8, ALogP 3.09, HBA 12, HBD 2, PSA 154.68, QED 0.21
Compound (SMILES): CN(C)CCNC(=O)CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: WVMLZWLVFBHDRP-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.55, ALogP 2.78, HBA 10, HBD 1, PSA 140.7, QED 0.14
Compound (SMILES): Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JRNXAQINDCOHGS-SCVCMEIPSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 358.42, ALogP 3.47, HBA 7, HBD 2, PSA 111.15, QED 0.48
Compound (SMILES): COC(=O)N1CC[C@](CO)(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
InChIKey: XLJIDGVINVIZPC-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged PI3K p110beta expressed in rat Rat1 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 430.47, ALogP -0.03, HBA 11, HBD 3, PSA 151.85, QED 0.59
Compound (SMILES): COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)C)c(F)cn1
InChIKey: FNXMDDKBLZLDDD-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.55, ALogP 5.43, HBA 6, HBD 1, PSA 94.43, QED 0.39
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(N1CCc3ccccc3C1)CC2)N1CCCCC1
InChIKey: PCNLUAYPIKAKTI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 440.59, ALogP 4.41, HBA 4, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: ZFGVAHMQVKVRKX-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 721.85, ALogP 4.83, HBA 9, HBD 2, PSA 159.62, QED 0.21
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)/C(=C3\Nc4ccccc4\C3=N/O)c3cc(Br)ccc32)cc1
InChIKey: PSHLUMCHYKQTFJ-DYGSTNMMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 505.33, ALogP 4.13, HBA 6, HBD 4, PSA 114.26, QED 0.19
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3cccc(-c4ccccc4)c3)C[C@H]2C1
InChIKey: AJMZJOUMOPSDKR-ZRZAMGCNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 438.53, ALogP 5.09, HBA 4, HBD 1, PSA 61.61, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCN[C@H](C)C2)c1=O
InChIKey: GAVPDBDIWAIUGS-OREGWCPLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.67, ALogP 3.52, HBA 7, HBD 3, PSA 91.29, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GXIDTUABXBJOCR-OQAOKTIYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK-1R expressed in HEK293 cells assessed as stimulation of ERK phosphorylation incubated for 5 mins
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 5681.44
Compound (SMILES): CC(C(=O)N[C@@H](C)c1ccc(Cl)c(F)c1)n1nc2ccccn2c1=O
InChIKey: DWHNMVHPNPUABP-VUWPPUDQSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 362.79, ALogP 2.73, HBA 5, HBD 1, PSA 68.4, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)CC1CC(=O)NCCC(=O)O
InChIKey: LOXDBHIFADBELN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 333.34, ALogP 1.11, HBA 4, HBD 3, PSA 115.81, QED 0.67