lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(CC)cc4)cc3)C[C@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: ZKUSGSVCPXHYBC-PFLVGNNASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 792.93, ALogP 5.96, HBA 11, HBD 1, PSA 163.84, QED 0.1
Compound (SMILES): CCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccc(C)cc1
InChIKey: WIZJHUIMENAGIX-NKSUMMKUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.48, ALogP 3.33, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3ccccc3F)c3ccc(C)cc23)CN1
InChIKey: HYXKGYXYUFTOKO-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VE3
Assay: Inhibition of enterokinase activated recombinant mouse C-terminal His6-tagged KLK7 (Gln22 to Arg249 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 371.44, ALogP 3.39, HBA 5, HBD 1, PSA 63.46, QED 0.77
Compound (SMILES): Cc1cccc2c(C=O)c[nH]c12
InChIKey: KTUFZHVVJBHGKZ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 156.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 159.19, ALogP 2.29, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OCc1nc2ccccc2s1
InChIKey: OMLKSRSOAAIEAA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH preincubated for 10 mins followed by PHOME substrate addition and measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 458.37, ALogP 7.13, HBA 4, HBD 2, PSA 63.25, QED 0.33
Compound (SMILES): COc1cccc(N2C(=O)COc3ccc(-c4ccc(O)cc4)cc32)c1
InChIKey: LEWLFGLUQJDFOC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.37, ALogP 4.12, HBA 4, HBD 1, PSA 59, QED 0.77
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4nc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIKey: OKVVMBZZQJDJFO-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 778.91, ALogP 6.4, HBA 9, HBD 5, PSA 199.56, QED 0.1
Compound (SMILES): Nc1ncnc2c1c(Sc1cc(C(F)(F)F)ccn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: DSPYCJYEUFPWIN-YRWRXJCHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 525.47, ALogP 0.79, HBA 12, HBD 3, PSA 181.36, QED 0.39
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc12
InChIKey: FZXLZZAXHCHSEG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 501.9, ALogP 4.64, HBA 4, HBD 4, PSA 112.9, QED 0.29
Compound (SMILES): COc1ccc(Br)cc1CCN1CCn2c(nc3c2c(=O)n(C)c(=O)n3C)C1
InChIKey: SFQQSYYQQQHTLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.32, ALogP 1.26, HBA 8, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4)o3)n2)cc1
InChIKey: RAYLZZYHGLFBRJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length ATM (unknown origin) using DPSVEPPLSQETFSDKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.48, ALogP 3.62, HBA 8, HBD 1, PSA 124.86, QED 0.52
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(F)ccc2o1
InChIKey: ZLUZWZHRMJUNFI-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 432.5, ALogP 4.1, HBA 6, HBD 1, PSA 61.61, QED 0.37
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIKey: WHTYOOSKWPNGMT-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells in 2 % DMSO using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 450.89, ALogP 4.73, HBA 7, HBD 1, PSA 101, QED 0.42
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccc(Oc3ccccc3)c(OC3CCOC3)c2)c(=O)n1-c1ccccc1
InChIKey: CUOQTABKULPEKC-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Agonist activity at TrkB (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of BDNF by fluorescence complementation assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 459.46, ALogP 2.64, HBA 8, HBD 1, PSA 104.55, QED 0.48
Compound (SMILES): O=C(O)C1CC(Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)C1
InChIKey: JAJYRFNMRYGCHL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.86, ALogP 4.58, HBA 5, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): CCOP(=O)(OCC)C1N=CC2C(=O)N(C)C(=O)C21
InChIKey: OIGXZBISTBFTDV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 288.24, ALogP 0.89, HBA 6, HBD 0, PSA 85.27, QED 0.55
Compound (SMILES): CC(=O)Nc1nc(-c2cc(Cl)c(Cl)s2)cs1
InChIKey: MDZDHZNHYGFGHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.2, ALogP 4.14, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cn1cc(NC(=O)c2cncc(-c3ccnc(NCC4CC4)c3)c2)c(C(N)=O)n1
InChIKey: NFKDHBAEZIABIH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.44, ALogP 2.05, HBA 7, HBD 3, PSA 127.82, QED 0.57
Compound (SMILES): O/N=C1/c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
InChIKey: RTGXFMILHOZZOV-YYDJUVGSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 401.91, ALogP 4.43, HBA 4, HBD 1, PSA 39.07, QED 0.61
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc([C@H](C)N)cc4)no3)n2)cc1
InChIKey: BRGUQOISTYVOBM-HNNXBMFYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 463.56, ALogP 4.25, HBA 8, HBD 2, PSA 137.99, QED 0.43
Compound (SMILES): COc1cc2c(Nc3ccccc3C)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: POLDIRNTSLXBIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10130 nM (pChEMBL 4.989999771118164)
Descriptors: MW 486.57, ALogP 6.1, HBA 7, HBD 1, PSA 89.76, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCCCC3)n2)cc1
InChIKey: GGEMIQJMFZZJDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 502.99, ALogP 3.55, HBA 8, HBD 4, PSA 155.23, QED 0.4
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1
InChIKey: AQTPEZKBHVIXLA-ZDBAVTLFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 15 mins followed by orexin-A addition and measured by FURA 2-AM dye based fluorescence assay
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 532.66, ALogP 3.99, HBA 5, HBD 1, PSA 91.06, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1C#N
InChIKey: YXQKRIGXEJURFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 464.53, ALogP 3.63, HBA 7, HBD 0, PSA 95.24, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIKey: IRHMAVUHRFPBIR-RGJHRIFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 484.64, ALogP 4.11, HBA 5, HBD 4, PSA 90.62, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2CCCC3C)cc1
InChIKey: XFDHCVKSMUZCIX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 253.35, ALogP 3.47, HBA 3, HBD 1, PSA 51.8, QED 0.85
Compound (SMILES): Cc1cc(-c2cc(S(=O)(=O)NC(C)(C)C)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: HLMSXUMNSGPAKD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 487.53, ALogP 4.75, HBA 5, HBD 2, PSA 92.67, QED 0.42
Compound (SMILES): COc1ccc(-c2cc3c(N[C@H](CO)CC(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: GSBYTPQPHDYKMO-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.45, ALogP 2.32, HBA 7, HBD 3, PSA 114.77, QED 0.55
Compound (SMILES): CC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccccc2C(F)(F)F)CC1
InChIKey: MLQFCCRYUWOUAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2long receptor (unknown origin) assessed as increase in beta-arrestin recruitment
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 413.87, ALogP 5.67, HBA 3, HBD 0, PSA 21.7, QED 0.61
Compound (SMILES): Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCNCC4)cc3)oc12
InChIKey: ULAWEOWOXLQMRH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin-A2 using H1 histone as substrate after 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.48, ALogP 3.41, HBA 8, HBD 4, PSA 123.85, QED 0.37
Compound (SMILES): O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: KMQDEVDBINCIQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 497, ALogP 2.19, HBA 6, HBD 2, PSA 125.01, QED 0.63
Compound (SMILES): Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)nc2c1
InChIKey: KAJGNCNYCJWWPK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 401.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.51, ALogP 4.81, HBA 8, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: HJYSQORNBGTBRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.62, ALogP 0.69, HBA 11, HBD 2, PSA 139.46, QED 0.51
Compound (SMILES): CCCN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2cc(Br)ccc21
InChIKey: WPYQTTYRYHYAEH-QYQHSDTDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 2956.1 nM (pChEMBL 5.53000020980835)
Descriptors: MW 556.44, ALogP 4.62, HBA 5, HBD 3, PSA 133.96, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIKey: PFCNMPSPLUWCLK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 556.66, ALogP 8.01, HBA 5, HBD 1, PSA 73.46, QED 0.2
Compound (SMILES): N#CN1CC[C@@H](N2CCCN(c3ccc4nc(C(F)(F)F)[nH]c4c3)S2(=O)=O)C1
InChIKey: XMIRRMYOAPGQMD-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 hr incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 414.41, ALogP 1.89, HBA 5, HBD 1, PSA 96.33, QED 0.76
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: VDZUVXBTHOADTK-LBJGZVHDSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 868.99, ALogP 7.34, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): CC[C@H](Nc1ncnc(N)c1Cl)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: MNHYUBALLWYCPX-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 571.04, ALogP 4.71, HBA 10, HBD 5, PSA 160.08, QED 0.12
Compound (SMILES): CC(=O)N1CCOC(CNC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: IMQDTQGFCHAOHO-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.61, ALogP 3.9, HBA 8, HBD 2, PSA 114.27, QED 0.34
Compound (SMILES): Cc1cncc(-c2ccc(C(C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCCC3)cc2)c1
InChIKey: YZJMHVHSNRSMQJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q9JM51
Assay: Inhibition of mouse recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate incubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 456.59, ALogP 6.3, HBA 3, HBD 2, PSA 79.29, QED 0.42
Compound (SMILES): Nc1nc2[nH]c(CCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: HPAURQDCTYKMTE-AWEZNQCLSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Inhibition of human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.48, ALogP 1.22, HBA 7, HBD 6, PSA 191.26, QED 0.24
Compound (SMILES): CCCc1cnnn1CC(=O)Nc1ccc(Br)c(S(=O)(=O)N2CC[C@H](C)C2)c1
InChIKey: UIBKOGYENNGVNL-ZDUSSCGKSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 470.39, ALogP 2.66, HBA 6, HBD 1, PSA 97.19, QED 0.67
Compound (SMILES): COc1cc(N(CC2CC2)c2cc(Cl)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: HGXMPEVFQLWLOX-GJZGRUSLSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of LTC4 production preincubated for 45 mins followed by zymosan stimulation and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 418.85, ALogP 4.33, HBA 5, HBD 1, PSA 79.73, QED 0.64
Compound (SMILES): CN(CC1CCCCC1)[C@H]1CC[C@@]2(CC1)OCCc1ccccc12
InChIKey: FCXSSMKUWDTUIH-AQYVVDRMSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 327.51, ALogP 4.91, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): [N-]=[N+]=NC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: BYWXTMONYJZRFH-LRGKAINGSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherichia coli pre-incubated for 15 mins before 4MU-NANA substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 318.24, ALogP -2.18, HBA 7, HBD 6, PSA 205.31, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: FQXQXOYNTXHBKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human full length recombinant Fyn by radiometric scintillation counting analysis
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 476.37, ALogP 5.33, HBA 5, HBD 2, PSA 85.83, QED 0.39
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCc3ccccc3)cc12
InChIKey: GBCQDSHVHZGDFH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[1251]-iodomelatonin from human MT2 receptor expressed in CHO cells incubated for 1 hr by gamma counting method
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 322.41, ALogP 3.47, HBA 2, HBD 2, PSA 54.12, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: BRZMGCBYNWBKCQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused RORgammat LBD (267 to 516 residues) (unknown origin) expressed in human Jurkat cells measured after 18 hrs by native IL17 promoter driven steady-glo luciferase assay
Measurement: EC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 472.4, ALogP 6.36, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(NCc1ccnc(N2CCOCC2)c1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: YONKYGGAIAVJKV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 477.59, ALogP 2.51, HBA 8, HBD 3, PSA 108.06, QED 0.32
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)cc3)ccc12
InChIKey: KUKLFDNMJFSFJI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 443.48, ALogP 3.55, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(C)cc2)c1
InChIKey: QLILIESGRGWCSL-ZHACJKMWSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 4.53, HBA 2, HBD 2, PSA 66.4, QED 0.56
Compound (SMILES): O=C(Cn1c(=O)c(/C=C/c2ccc(F)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: GGWXNFKWJQFZNR-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 14260 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.39, ALogP 2.67, HBA 6, HBD 1, PSA 98.13, QED 0.6
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(Cl)ccc1-2
InChIKey: MECFFGDOQWOPHD-ZJNRKIDTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 456.91, ALogP 4.27, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1F
InChIKey: RBXZTUMBBNLRIR-UKTHLTGXSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.43, ALogP 4.97, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CN1CCN(c2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2ccc(C(=O)O)cc2)CC4)CC1
InChIKey: BCOCNMHXRDDJRD-UHFFFAOYSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.49, ALogP 2.44, HBA 6, HBD 1, PSA 94.3, QED 0.62
Compound (SMILES): NCc1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1
InChIKey: CFIDHIDGDXATPD-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 347.41, ALogP 4.02, HBA 3, HBD 2, PSA 72.55, QED 0.68
Compound (SMILES): O=C(Nc1cccnc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: WJIPQBPPPBYQKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro BTK Kinase Assay: The purpose of the BTK in vitro assay is to determine compound potency against BTK through the measurement of IC50. Compound inhibition is measured after monitoring the amount of phosphorylation of a fluorescein-labeled polyGAT peptide (Invitrogen PV3611) in the presence of active BTK enzyme (Upstate 14-552), ATP, and inhibitor. The BTK kinase reaction was done in a black 96 well plate (costar 3694). For a typical assay, a 24 μL aliquot of a ATP/peptide master mix (final concentration; ATP 10 μM, polyGAT 100 nM) in kinase buffer (10 mM Tris-HCl pH 7.5, 10 mM MgCl2, 200 μM Na3PO4, 5 mM DTT, 0.01% Triton X-100, and 0.2 mg/ml casein) is added to each well. Next, 1 μL of a 4-fold, 40× compound titration in 100% DMSO solvent is added, followed by adding 15 uL of BTK enzyme mix in 1× kinase buffer (with a final concentration of 0.25 nM). The assay is incubated for 30 minutes before being stopped with 28 μL of a 50 mM EDTA solution. Aliquots (5 μL) of the kinase reaction are transferred to a low volume white 384 well plate (Corning 3674), and 5 μL of a 2× detection buffer (Invitrogen PV3574, with 4 nM Tb-PY20 antibody, Invitrogen PV3552) is added. The plate is covered and incubated for 45 minutes at room temperature. Time resolved fluorescence (TRF) on Molecular Devices M5 (332 nm excitation; 488 nm emission; 518 nm fluorescein emission) is measured. IC50 values are calculated using a four parameter fit with 100% enzyme activity determined from the DMSO control and 0% activity from the EDTA control.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 413.49, ALogP 4.38, HBA 5, HBD 3, PSA 98.83, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: WRZNTZAVIFSIPG-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 423.9, ALogP 1.47, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: GWDDUMGKBNYBCV-ZVCHIEIFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 678.4, ALogP -0.39, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): COc1ccc2c(c1)c(-c1nc(N)sc1C)cn2S(=O)(=O)c1ccccc1
InChIKey: RIQWARZLRPISBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 399.5, ALogP 3.9, HBA 7, HBD 1, PSA 87.21, QED 0.56
Compound (SMILES): O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cnn(CC6CC6)c5)cc4[nH]3)c2)CC1
InChIKey: SSMPZXRXMBEUFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 538.58, ALogP 4.57, HBA 7, HBD 2, PSA 94.97, QED 0.34
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NC)c1OC
InChIKey: SBPWEKRYHXEQJA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.46, ALogP 3.14, HBA 7, HBD 4, PSA 117.27, QED 0.45
Compound (SMILES): CC/C=C\C(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: PBQWGRHBYNAPNJ-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 527.67, ALogP 5.29, HBA 8, HBD 2, PSA 87.55, QED 0.26
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: OSRVFCQUJFRRKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OHDPAT from recombinant human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 9473 nM (pChEMBL 5.019999980926514)
Descriptors: MW 458.56, ALogP 5.09, HBA 5, HBD 0, PSA 69.93, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3[C@H](C(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl
InChIKey: XGDKZTMGSABEJP-LOSJGSFVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Antagonist activity at STING in human THP1 cells assessed as inhibition of cGAMP-induced IFNbeta production pretreated for 6 hrs followed by cGAMP addition and measured after overnight incubation by ELISA
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 491.97, ALogP 5.98, HBA 4, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)cc12
InChIKey: RICSDZOOAPWKKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.92, ALogP 2.67, HBA 9, HBD 0, PSA 131.79, QED 0.23
Compound (SMILES): CC[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UPJSPVUFOOUJHO-SNUITSNISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): COc1ccc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2c1
InChIKey: WMAFRQLCKRLYHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells transduced with MEF2-responsive transcription element assessed as reduction in MEF2 transcription by measuring luciferase signal after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 431.41, ALogP 4.56, HBA 5, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NC[C@H]3CCCNC3)n2)cn1
InChIKey: BYMPQGHXDOZTHZ-HNNXBMFYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 362.48, ALogP 3.17, HBA 6, HBD 2, PSA 65.97, QED 0.73
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc13)CCCC2
InChIKey: ZHORVTCTYNRDGE-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 416.49, ALogP 2.69, HBA 8, HBD 0, PSA 79.44, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: ZYPPLRHXOGKCFH-OIUKTIAFSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4738.34
Compound (SMILES): O=C(NCc1ncccc1F)c1cnn(CC2CN(Cc3nc4ccccc4[nH]3)C2)c1
InChIKey: RDNYVOVQCMKESX-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 419.46, ALogP 2.36, HBA 6, HBD 2, PSA 91.73, QED 0.48
Compound (SMILES): CC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: MQAWYYGWCJGFEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 315.28, ALogP 3.95, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): CC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCOCC1
InChIKey: JOGPRNUVXBOPNQ-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 412.5, ALogP 1.6, HBA 9, HBD 1, PSA 102.99, QED 0.66
Compound (SMILES): O=C(CCCCCCn1cc(-c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)nn1)NO
InChIKey: ODMBSJLKYGMCQA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length HDAC2 expressed in baculovirus expression system using Boc-l-Lys(Ac)-AMC as substrate preincubated up to 24 hrs and measured after 60 mins by fluorescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 556.64, ALogP 5.92, HBA 9, HBD 4, PSA 137.57, QED 0.07
Compound (SMILES): CCC1Cc2cc(OS(N)(=O)=O)c(OC)cc2CN1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: XNHACBYOJIWNDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay
Measurement: Ki = 69640 nM (pChEMBL 4.159999847412109)
Descriptors: MW 466.56, ALogP 2.64, HBA 8, HBD 1, PSA 109.55, QED 0.6
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)c5cccnc5)C4)c3c2)cc1C#N
InChIKey: LOBJMCQPMNBKQW-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 119.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.52, ALogP 3.68, HBA 8, HBD 1, PSA 116.92, QED 0.47
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
InChIKey: XLWWLJLSGXYJJY-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of human serum by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 555.66, ALogP 3.34, HBA 9, HBD 2, PSA 158.14, QED 0.28
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(C(F)(F)F)cc4)cn3)CC2)n1
InChIKey: FZBJCFSKGSGOFW-XJKSGUPXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as inhibition of 2HG production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 476.43, ALogP 4.47, HBA 7, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: ZJMZNFQDSWTHLP-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HTRF assay
Measurement: IC50 = 1869 nM (pChEMBL 5.730000019073486)
Descriptors: MW 533.58, ALogP 5, HBA 6, HBD 2, PSA 110.44, QED 0.39
Compound (SMILES): CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC(=O)N2c3ccc(Cl)cc3C(=O)Nc3cccnc32)CC1
InChIKey: LUPAFPUKESJDMZ-UHFFFAOYSA-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-K1 cells by scintillation counting method
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 568.16, ALogP 6.13, HBA 5, HBD 1, PSA 85.85, QED 0.37
Compound (SMILES): CCc1c(C)[nH]c2c(C#N)cnn2c1=O
InChIKey: AEGZTINJBDVGEP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 202.22, ALogP 0.77, HBA 4, HBD 1, PSA 73.95, QED 0.74
Compound (SMILES): Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(C(F)(F)F)cc4C(F)(F)F)CCC(F)(F)CC3)CC2)nn1
InChIKey: XBVFIKONSLMUHH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 618.55, ALogP 3.54, HBA 7, HBD 1, PSA 100.43, QED 0.5
Compound (SMILES): Cc1[nH]c2c(C#N)cnn2c(=O)c1C(C)C
InChIKey: UHVUUCAAVHIPKM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using ART(Kme3)QTARKSTGGKAPRKQLA-NovaTagPEG-biotin/1 uM 2-OG as substrate/co-factor by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 216.24, ALogP 1.33, HBA 4, HBD 1, PSA 73.95, QED 0.78
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(N)CC5)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: WTEOQEQLDVVRQM-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 420.52, ALogP 2.9, HBA 6, HBD 4, PSA 117.83, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(C)C)nc2N1C1CCCC1
InChIKey: MCVXORPOSRGRKJ-XMMPIXPASA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 549.72, ALogP 4.34, HBA 8, HBD 2, PSA 102.93, QED 0.5
Compound (SMILES): Nc1nc(N/N=C/c2cncs2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DDQBEVZNARJBQF-SSGSQSKESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 392.4, ALogP -1.08, HBA 13, HBD 5, PSA 176.82, QED 0.27
Compound (SMILES): CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C\Cl
InChIKey: NJHDYUHKGOBVKW-WAYWQWQTSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: HTRF kinEASE TK: The kinase analysis in vitro was performed using the HTRF kinEASE TK kit of Invitrogen Co., the procedure steps were carried out according to instructions of kit, the method then was used to detect the inhibitory effects of test compounds on substrate peptide phosphorylation of the EGFR receptor tyrosine kinase and Her-2 activity enzyme in vitro.
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.31, ALogP 5.27, HBA 6, HBD 2, PSA 85.37, QED 0.33