lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccnc(OC5CC5)c4)cnn3cc2OCCCC(C)(C)O)cn1
InChIKey: YFUNSPWUHJGDOO-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.53, ALogP 3.66, HBA 9, HBD 1, PSA 99.59, QED 0.39
Compound (SMILES): C=CC(=O)N[C@@H]1COC[C@@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: ZIJVLVUPDVUSMA-KGLIPLIRSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Omnia Assay: Omnia Assay Protocol for Potency Assessment Against FGFR 4 Enzyme. a) [FGFR4-WT]=10 nM, [ATP]=300 uM, [Y10-Sox]=10 uM (ATP KMapp 300 uM): A 10x stock solution of FGFR4-WT (PR4380C), (from Invitrogen, Carlsbad, Calif.) corresponding to method a in Table 7, was prepared as described below. Alternatively, a 10x stock solution of FGFR4-WT (F01-11G), (SignalChem, Richmond, BC) corresponding to method b in Table 7, was prepared as described below. A solution of 1.4xATP (AS001A) and 5x Tyr-Sox conjugated peptide substrate (KNZ3101) were prepared in 1x kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM β-glycerophosphate, 5% glycerol (10x stock, KB002A) and 0.2 mM DTT (DS001A). 5 uL of FGFR4 was pipetted into a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.), containing a 0.5 uL volume of 100% DMSO. The serially diluted compounds were prepared on a Tecan EVO100. A second addition of 10 ul of Tyr-Sox FGFR4 substrate was added to each well and the kinase reactions were started with the addition of 35 uL of 1.4xATP. The reactions were monitored every 71 seconds for 240 minutes at λex360/λem485 in a Synergy plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to ~60 minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (seconds) and then plotted against inhibitor concentration to estimate IC50 from log [Inhibitor] vs Response (Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.)).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.37, ALogP 2.8, HBA 9, HBD 2, PSA 116.6, QED 0.46
Compound (SMILES): Cc1cc2cc(N(C)C(=O)c3cccnc3N)ccc2[nH]1
InChIKey: KMIQLGRBUXDPAS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.33, ALogP 2.73, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): N#Cc1cccc(C(=O)c2c[nH]c3ccccc23)n1
InChIKey: ADMPCCRPLHYARS-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR (unknown origin)
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 247.26, ALogP 2.67, HBA 3, HBD 1, PSA 69.54, QED 0.71
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ccnc2n1
InChIKey: GZMFAWQRCBOGKH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 380.52, ALogP 4, HBA 5, HBD 0, PSA 50.5, QED 0.68
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cc1)c1ccc2cn[nH]c2c1F
InChIKey: GMYKCUCOPVLXNJ-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 636.62, ALogP 6.44, HBA 4, HBD 1, PSA 86.37, QED 0.14
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)c3ccccc23)cc1
InChIKey: XFZLXBVALAQEIC-DFBJGRDBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 570.69, ALogP 3.06, HBA 5, HBD 4, PSA 133.47, QED 0.3
Compound (SMILES): O=P([O-])([O-])C(O)(Cn1ccnn1)P(=O)(O)O.[Na+].[Na+]
InChIKey: OICPOLIVDZIGII-UHFFFAOYSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GGPPS in human MIA PaCa-2 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.08, ALogP -1.72, HBA 6, HBD 5, PSA 166, QED 0.4
Compound (SMILES): CCn1cc(-c2cc[nH]n2)c(C)n1
InChIKey: KKQDQBOHKDZMTM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 176.22, ALogP 1.6, HBA 3, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): C=C(C)C(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cc(OC)cc(OC)c3)ccc12
InChIKey: STGSLBBQLBCBAN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 456.5, ALogP 5.01, HBA 5, HBD 3, PSA 105.34, QED 0.34
Compound (SMILES): O=C(c1ccncc1)N1C[C@@H](F)[C@@H](OCc2nc3ccc(F)cc3[nH]2)C1
InChIKey: BBUKAQHDDPJSRQ-CJNGLKHVSA-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 358.35, ALogP 2.48, HBA 4, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): COC(=O)Cn1cnc2cc(C(=O)NCCCc3ccc(Cl)cc3)c(-c3cccc(F)c3)cc2c1=O
InChIKey: XZZABADCCSPWDP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 507.95, ALogP 4.39, HBA 6, HBD 1, PSA 90.29, QED 0.28
Compound (SMILES): COC(=O)c1cccc(Cc2cc(N)nc3[nH]nnc23)c1
InChIKey: YQNDXDFYKUZNPU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM NaCl and 10 uM H2O2 by aminophenyl fluorescein based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 283.29, ALogP 1.31, HBA 6, HBD 2, PSA 106.78, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc3nc(N)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: HXPFZIAXUXSSNV-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 3.04, HBA 5, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): CCOC(=O)CNC(=O)Nc1c(C)cccc1C
InChIKey: ZLKXVTFVVBQGOS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 250.3, ALogP 1.99, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O
InChIKey: NFHJUNWIENNTBS-AGKYTKAJSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-22 probe by fluorescence polarization based competition assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1577.91
Compound (SMILES): CC(=O)Nc1ccc2oc3c(OC(F)F)ccc(-c4nc(C(=O)NC5CCC(O)CC5)cs4)c3c2c1
InChIKey: JTGQODBURBHYPZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B using [3H]cAMP as substrate incubated for 5 mins followed by substrate addition and measured after 10 mins by scintillation proximity assay
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 515.54, ALogP 5.3, HBA 7, HBD 3, PSA 113.69, QED 0.32
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(C)cc3O)n(-c3ccc(S(N)(=O)=O)cc3)n2)c(O)c1
InChIKey: NNPYEJCLITWKIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3.28, HBA 7, HBD 3, PSA 131.33, QED 0.45
Compound (SMILES): O=c1cc(OCCCn2cc(Cn3nc4ccccc4n3)nn2)c2ccccc2o1
InChIKey: ANIMANSQJKIIKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 402.41, ALogP 2.65, HBA 9, HBD 0, PSA 100.86, QED 0.3
Compound (SMILES): COC(=O)/C=C/c1cc(C(F)(F)F)cc2c(=O)nc(N3CCN(CC4CCCCC4)CC3)sc12
InChIKey: NCXSRNUEMUZOLT-BQYQJAHWSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21 (DE3) cells assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 495.57, ALogP 4.56, HBA 7, HBD 0, PSA 62.74, QED 0.45
Compound (SMILES): Fc1cccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cn[nH]c6)nc45)nc23)c1
InChIKey: IRSPEGXCIOODJW-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.39, ALogP 4.09, HBA 5, HBD 3, PSA 111.82, QED 0.42
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)c1cc(C)on1)C(=O)NCc1ccc(F)c2ccccc12
InChIKey: CELXPBMGLQXLAD-GMAHTHKFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.61, ALogP 2.13, HBA 7, HBD 4, PSA 151.66, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ccnc(C#N)n1
InChIKey: RNWBTZBSSVNQLP-CQSZACIVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.43, ALogP 3.46, HBA 6, HBD 1, PSA 94.8, QED 0.72
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)CCCCNC(=O)c2coc1n2
InChIKey: IVSZWCXUYIMPML-YCPHGPKFSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of TAFIalpha in human plasma incubated for 15 mins by chromogenic assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.54, ALogP 0.65, HBA 7, HBD 6, PSA 188.68, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CCN(c4cc(C(=O)Nc5cc6cc(-c7cnn(C)c7)ccc6cn5)ccn4)CC3)cn2)CC1
InChIKey: PEENWSBWWBNUKY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 616.73, ALogP 3.39, HBA 10, HBD 1, PSA 115.62, QED 0.31
Compound (SMILES): CCCOc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: HXUHBYGEXNZZSE-XOZOLZJESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 245.32, ALogP 3.28, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): Nc1ccc(/N=N/c2cccc(S(N)(=O)=O)c2)c2ccc(O)cc12
InChIKey: YLALBKOFXZYGLX-FMQUCBEESA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 21830 nM (pChEMBL 4.659999847412109)
Descriptors: MW 342.38, ALogP 3.19, HBA 6, HBD 3, PSA 131.13, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc1-c1ccc(OC)c(OC)c1
InChIKey: OPRGGLBAGJZESP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 88.79 nM (pChEMBL 7.050000190734863)
Descriptors: MW 583.67, ALogP 3.12, HBA 10, HBD 1, PSA 140.26, QED 0.37
Compound (SMILES): O=C(NCC1(O)CCC1)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: RORQXNGSZJNUGB-JLRUASKGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 625.58, ALogP 5.79, HBA 4, HBD 2, PSA 83.47, QED 0.31
Compound (SMILES): Oc1ccccc1-c1nnc(Nc2ncccn2)o1
InChIKey: AORVXTUMDVYUOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.24, ALogP 1.98, HBA 7, HBD 2, PSA 96.96, QED 0.74
Compound (SMILES): CC(=O)Nc1cc(NC(=O)NCCCCC(c2ccc(F)cc2)c2ccc(F)cc2)ccc1Cl
InChIKey: YJKVIWKCORHOJK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 485.96, ALogP 6.7, HBA 2, HBD 3, PSA 70.23, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: WNJPEXNPYGZYSN-PBWQWMTCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 6189.17
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1cc2cc(Br)ccc2oc1=O
InChIKey: UHHGTRVUYBKOGZ-UFFVCSGVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 464.3, ALogP 2.36, HBA 6, HBD 2, PSA 131.83, QED 0.35
Compound (SMILES): CC[C@H](C)OC(=O)C1(c2nc3c(OC)ccc(-c4ccc5c(c4)COC5=O)n3n2)CC1
InChIKey: URNKXCKNSGNBEE-ZDUSSCGKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 421.45, ALogP 3.45, HBA 8, HBD 0, PSA 92.02, QED 0.56
Compound (SMILES): Cc1cc(Cl)ccc1[C@H](C)NC(=O)Cn1nc2ccccn2c1=O
InChIKey: RHAQEBFKGWELEX-LBPRGKRZSA-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 344.8, ALogP 2.34, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): CCC(C)COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: DXLYZLCPURGQPU-ZVAWYAOSSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.58, ALogP 4.26, HBA 5, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)c1ccc(F)cc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: QJCPBTFTMCYJIH-JSSVAETHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 681.77, ALogP 3.29, HBA 5, HBD 7, PSA 187.04, QED 0.06
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(C)=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: GRENHRYHWHSBLM-OCGXLOOESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 508.58, ALogP 4.61, HBA 6, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): O=C(O)C1CN(Cc2cc3c(cc2F)-c2noc(-c4noc(-c5ccccc5)c4C(F)(F)F)c2CC3)C1
InChIKey: QACVCBOVPZBHAJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 513.45, ALogP 5.44, HBA 6, HBD 1, PSA 92.6, QED 0.36
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cccnc2)CC1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: IHNLRVABRFTWGN-ACHIHNKUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 750.37, ALogP 4.75, HBA 7, HBD 5, PSA 161.63, QED 0.15
Compound (SMILES): COCCNc1nccc2c1nc(-c1ccco1)n2C1CCCC1
InChIKey: MTVDCRFGYIIPRQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 18140 nM (pChEMBL 4.739999771118164)
Descriptors: MW 326.4, ALogP 3.86, HBA 6, HBD 1, PSA 65.11, QED 0.7
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cc(F)cc(F)c2)c(O)c1
InChIKey: BILQKQJGNQPIPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 326.3, ALogP 4.27, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(O[C@H]4CCNCC4(F)F)n3)cc12
InChIKey: ZISKWUPNETZBPR-HNNXBMFYSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.35, ALogP 2.7, HBA 5, HBD 2, PSA 75.72, QED 0.76
Compound (SMILES): CCOC(=O)Cn1cc(C2CCCCC2)c2nccn2c1=O
InChIKey: POGDPLBGCPIOGY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.36, ALogP 2.11, HBA 6, HBD 0, PSA 65.6, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
InChIKey: YJEAOLMPROGCOC-OPIJFSDVSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 485.61, ALogP 0.46, HBA 11, HBD 5, PSA 143.37, QED 0.27
Compound (SMILES): Cc1cc(NC2CCc3cc(C(F)(F)F)c(F)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: AVNBVQKWFQPPAA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His6-tagged human DHODH expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.37, ALogP 4.67, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)c(Oc3ccccc3)c2)c2cc(C(=O)O)[nH]c2c1
InChIKey: MKRRPSSJXODGLR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 419.41, ALogP 5.5, HBA 4, HBD 4, PSA 103.45, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)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)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O
InChIKey: HBATXWPQVSWUJT-QYZUYSDHSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 4868.9
Compound (SMILES): CC(C)(C)CC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: CUNZKYVACXRKTP-GRKNLSHJSA-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 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 546.69, ALogP 4.85, HBA 5, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): O=C(NCc1ccccc1)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](CO)(c2ccc(F)cc2)C1
InChIKey: UFZXWMPAZINOKM-ZCYQVOJMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 570.51, ALogP 5.38, HBA 3, HBD 3, PSA 72.8, QED 0.35
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NCCC(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1ccco1
InChIKey: QTMKODQGPXZTDL-SDHOMARFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 620.77, ALogP 2.33, HBA 8, HBD 4, PSA 172.91, QED 0.18
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N(CCc2ccccc2)C2CC2)n1
InChIKey: HGXJWZPSZBTHPT-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.55, ALogP 2.66, HBA 6, HBD 1, PSA 70.59, QED 0.67
Compound (SMILES): Cc1cccn(-c2ccc(-c3ccc4c(C(=O)NCc5ccccc5)n[nH]c4c3)c(Cl)c2)c1=O
InChIKey: CTTCTIKLVJICRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 468.94, ALogP 5.27, HBA 4, HBD 2, PSA 79.78, QED 0.37
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)NOC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)no1
InChIKey: CQHYJYUKFXYOJB-UWJYYQICSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 523.59, ALogP 2.29, HBA 7, HBD 4, PSA 151.66, QED 0.3
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(O)cc2)CC1
InChIKey: SZUDGFRKGKGVCX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 343.81, ALogP 3.78, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): O=C(CCCOc1cc(O)cc2oc3cc(O)c(O)cc3c(=O)c12)N1CCCCC1
InChIKey: CGRSPYWIGQWFQH-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.43, ALogP 3.23, HBA 7, HBD 3, PSA 120.44, QED 0.33
Compound (SMILES): C[C@H](CN1CCC[C@H]1C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: DBWSFWPXCPNWRZ-VXGBXAGGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.39, ALogP 3.36, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): C[C@H](CS)C(=O)N1CCC[C@H](C(=O)O)C1
InChIKey: DZPFHBBJBWEEDM-SFYZADRCSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.32, ALogP 0.88, HBA 3, HBD 2, PSA 57.61, QED 0.71
Compound (SMILES): CC(C)Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1
InChIKey: UKPKTCIIRKZNSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.84, ALogP 5.44, HBA 3, HBD 1, PSA 48.14, QED 0.69
Compound (SMILES): O=C(NC(Cn1ccnc1)C(=O)NCc1ccncc1)c1ccc2ccccc2c1
InChIKey: YBJCPUMABWWZKT-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of Candida albicans ATCC SC5314 CYP51 incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 399.45, ALogP 2.55, HBA 5, HBD 2, PSA 88.91, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCOC[C@@H]3C3CCCC3)c2c1
InChIKey: MTUISAHCVWMHAU-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 516.65, ALogP 4.93, HBA 9, HBD 1, PSA 102.33, QED 0.38
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)C1CCC2(CC1)c1ccc(C(F)(F)F)cc1CN2C
InChIKey: HNDYVJCGAPHEQO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.93, ALogP 6.46, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CN(C)CC4)c(Cl)cn2)C1
InChIKey: CFOMPAUTQPTGQD-LSDHHAIUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 430.94, ALogP 2.68, HBA 6, HBD 2, PSA 92.15, QED 0.78
Compound (SMILES): O=C(O)Cc1csc2cc(O[C@H]3CCc4ncccc43)cc(Cl)c12
InChIKey: SEQWWMWMLLFKLT-HNNXBMFYSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 359.83, ALogP 4.64, HBA 4, HBD 1, PSA 59.42, QED 0.74
Compound (SMILES): N#Cc1c(Nc2cccc(Cl)c2)nc(SCC(=O)NC(=O)Nc2ccccn2)nc1-c1ccccc1
InChIKey: ARTOQDWYVJQZST-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 515.99, ALogP 5.25, HBA 8, HBD 3, PSA 132.69, QED 0.22
Compound (SMILES): CCO[C@]12C=CC3(C[C@@H]1[C@@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(OC)c5c4[C@]3(CCN1C)[C@@H]2O5
InChIKey: VXENAPWINWDWPB-ISCYJZRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.2524 nM (pChEMBL 9.600000381469727)
Descriptors: MW 501.67, ALogP 4.69, HBA 5, HBD 1, PSA 51.16, QED 0.56
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OCc4cn(CCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC5CCCCC5)NC(=O)c5ccno5)C5CCCCC5)nn4)cc3)cc2)c1
InChIKey: LTPBYYPADDICAK-KHNNPNHYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human EA.hy926 cells assessed as stimulation of calcium mobilization by Fluo-4-AM dye-based FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1255.48
Compound (SMILES): CN1C[C@H](c2ccccc2)CC1=O
InChIKey: NJSMSOSBMMZSSB-SNVBAGLBSA-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 = 1430000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 175.23, ALogP 1.63, HBA 1, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): COc1cccc(C(Nc2ncccn2)c2cc3c(cc2O)OCO3)c1O
InChIKey: CCSRPHARXGJWSH-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 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 367.36, ALogP 2.83, HBA 8, HBD 3, PSA 105.96, QED 0.63
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)N1CCC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: OGYIGNZAPUIKHE-FPOVZHCZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.54, ALogP 3.61, HBA 5, HBD 1, PSA 78.68, QED 0.72
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIKey: SDBJDVDLLBQXGW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.42, ALogP 5.32, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): CC(C)C#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2nc(-c3ccc([C@H]4CC[C@H](NC(=O)c5cnccn5)CC4)cc3)c[nH]2)c2ccccc2)C1
InChIKey: RHHDBTXMBNCQSU-RZBIQSIRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1a NS5A
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 785.95, ALogP 5.9, HBA 8, HBD 4, PSA 174.54, QED 0.14
Compound (SMILES): O=C(c1cc(Cl)ccc1O)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: AOEDKAYEECSKCT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.98, ALogP 5.8, HBA 7, HBD 2, PSA 97.75, QED 0.31
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)cc1
InChIKey: FUVZKJDFELQEJA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 469.17
Compound (SMILES): c1cncc(-c2cc3c(-c4nc5ccccc5[nH]4)n[nH]c3cn2)c1
InChIKey: CWRRGHCIIWHSGO-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 312.34, ALogP 3.56, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1cc2ccccc2n1CC(F)F
InChIKey: XUSUDCYEGYBDBC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 544.65, ALogP 6.24, HBA 5, HBD 2, PSA 58.53, QED 0.28
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: KLEFUSZBZSSQHZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Displacement of reporter probe from human recombinant FGFR4 (391 to 802) expressed in Baculovirus infected Sf9 cells measured after 30 mins by proteros reporter displacement assay
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 462.51, ALogP 3.06, HBA 7, HBD 1, PSA 128.52, QED 0.65
Compound (SMILES): COc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1Cl
InChIKey: MNPXMWJDPQJNRW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 449.94, ALogP 4.95, HBA 6, HBD 0, PSA 66.12, QED 0.42
Compound (SMILES): COc1cc(NC(=O)[C@H](N)Cc2ccc(Cl)c(Cl)c2)ccc1-c1cn[nH]c1
InChIKey: PGYLYUYINPOJLP-QGZVFWFLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 405.29, ALogP 3.9, HBA 4, HBD 3, PSA 93.03, QED 0.58
Compound (SMILES): CN(CC1CC1)C(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIKey: JJXLJLGHOLRBHP-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.53, ALogP 2.47, HBA 6, HBD 0, PSA 61.8, QED 0.67
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCC(c3ccccc3)C2)n1
InChIKey: LEUJLDIYHBSSKB-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 511.53, ALogP 3.03, HBA 5, HBD 2, PSA 107.63, QED 0.46
Compound (SMILES): CC(C)c1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIKey: PYLPNZJAUZKZOX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 6031 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.56, ALogP 4.21, HBA 6, HBD 0, PSA 63.39, QED 0.65
Compound (SMILES): CC(C)CCCOc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: IVUJTJNZIQCNAA-AVRDEDQJSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.51, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CCNc3ccccc32)CC1
InChIKey: GFYVINZIBYQNJQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 336.44, ALogP 3.17, HBA 3, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: DEWKKYVPBXGCIH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.95, ALogP 4.99, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c(C(C)(C)O)nc23)ccn1
InChIKey: WDYKQJFYRRWDPD-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 314.35, ALogP 2.04, HBA 7, HBD 1, PSA 81.77, QED 0.79
Compound (SMILES): NC(=O)c1c(NC(=S)NC(=O)c2ccccc2Cl)sc2c1CCC2
InChIKey: CWWDUCFRJAUOSH-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human ANO1 channel expressed in HEK293 cells incubated for 10 mins by FLIPR assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.89, ALogP 3.12, HBA 4, HBD 3, PSA 84.22, QED 0.72
Compound (SMILES): Cc1ccc(C)c(Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIKey: PZADHIGHKUYCQX-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.96, ALogP 6.24, HBA 5, HBD 2, PSA 70.93, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N[C@H]2CO[C@H](CCc3ccnc4ccc(OC)cc34)OC2)cc1
InChIKey: LCTGAXAPOCTBBZ-RXAXNXDRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 422.48, ALogP 3.36, HBA 6, HBD 1, PSA 78.91, QED 0.63
Compound (SMILES): Brc1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIKey: IATVOXGIWOTVLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 318.13, ALogP 3.03, HBA 6, HBD 1, PSA 76.73, QED 0.8
Compound (SMILES): CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1
InChIKey: OFEVIYICHRNWKR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 335.45, ALogP 1.99, HBA 3, HBD 2, PSA 70.67, QED 0.83