lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2N2CCC(CN)CC2)c1
InChIKey: QTSWVSMSXVPNMM-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 444.58, ALogP 4.42, HBA 5, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): CN(CCOc1cc(COc2cccc(Cl)c2)on1)CC1CC1.Cl
InChIKey: KUBOZEGGTCAKAS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 336.82, ALogP 3.63, HBA 5, HBD 0, PSA 47.73, QED 0.7
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(Cl)c1C(N)=O
InChIKey: LQWXPQRLAHKASJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 436.94, ALogP 3.89, HBA 5, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): CC(C)(CNCCc1nc(C(=O)NCc2ncccc2F)cs1)c1nc2ccccc2[nH]1
InChIKey: FOATWCIRERHJBH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 452.56, ALogP 3.59, HBA 6, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=Cc1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: TVRYEYSLCUPRPL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.55, ALogP 3.88, HBA 6, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): CCCN(C)c1ccc2c(N3CCC(c4ccccc4OC)CC3)nc(C3CC3)nc2c1
InChIKey: FUVGMCPCFDCNII-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.6, ALogP 5.75, HBA 5, HBD 0, PSA 41.49, QED 0.48
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(C(C)(C)O)cc3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: FKURSURYDXYTQC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha/IL23-stimulated human Kit225 cells by luciferase reporter assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.54, ALogP 2.79, HBA 9, HBD 4, PSA 125.58, QED 0.33
Compound (SMILES): O=C(/C=C/c1cccc(OCCCCCCN2CCc3ccccc3C2)c1)c1ccccc1O
InChIKey: LMCXXQBXQSOCHG-WUKNDPDISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 455.6, ALogP 6.29, HBA 4, HBD 1, PSA 49.77, QED 0.21
Compound (SMILES): COc1ccc(N(Cc2ccccc2F)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: YPKCWJPCWSVSDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 521.64, ALogP 4.28, HBA 6, HBD 2, PSA 69.31, QED 0.29
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: JPQGOEWSQSKKFQ-CALCHBBNSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.6
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: JLZMSUCYAFTGSY-KQGICBIGSA-N
Target: Cyclin-dependent kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O94921
Assay: Inhibition of FLAG-tagged CDK14 (unknown origin) expressed in human HEK293 cells assessed as blocking of CDK14 pulldown incubated for 4 hrs by biotinylated JNK-IN- based pull down assay
Measurement: IC50 >= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 683.02, ALogP 4.26, HBA 7, HBD 4, PSA 156.6, QED 0.23
Compound (SMILES): CC(=O)c1ccc(OCCCCCCCCCCN2CCC(c3ccccc3)CC2)cc1O
InChIKey: PEWFFCXVCOJEKP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 451.65, ALogP 6.97, HBA 4, HBD 1, PSA 49.77, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCCOc4nonc4OCc4ccccc4)cc3)cc1)CC2
InChIKey: OIMLVEXTXUUPDK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as decrease in calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 607.71, ALogP 6.74, HBA 9, HBD 0, PSA 88.31, QED 0.13
Compound (SMILES): COc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)ccc1O
InChIKey: NLEKZNINUFKMSL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 534.61, ALogP 6.32, HBA 5, HBD 3, PSA 100.79, QED 0.22
Compound (SMILES): CC(C)(C)N1C(=O)C=C(c2ccccc2)S1(=O)=O
InChIKey: ILFHZCRKWQUBAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1566 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.33, ALogP 2, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: MDMCZQBVFHUZPH-VRILYXGDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 2480.88
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc3cccnc23)CC1
InChIKey: DCLSCGPJFHMCEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from full length human cloned D2L receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.62, ALogP 3.76, HBA 6, HBD 0, PSA 73.82, QED 0.46
Compound (SMILES): CNCC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C(C)(C)S(C)(=O)=O)n2)cc1
InChIKey: GMCSGCPKQRPBCH-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.59, ALogP 1.81, HBA 8, HBD 2, PSA 113.52, QED 0.64
Compound (SMILES): O=C(O)CCc1cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: CQWLSCXADJGRCC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of human GAL4-fused RORgammaT LBD expressed in human HEK293T cells incubated for 16 to 20 hrs by steady-glo luciferase assay
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 557.47, ALogP 6.32, HBA 5, HBD 1, PSA 85.6, QED 0.26
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1S(C)(=O)=O
InChIKey: SHYVLODAAQLLMP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.86, ALogP 3.21, HBA 5, HBD 2, PSA 88.26, QED 0.7
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3Br)cn(C)c(=O)c2[nH]1
InChIKey: ZOAMPPWASMABDR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 572.48, ALogP 4.94, HBA 6, HBD 2, PSA 110.26, QED 0.33
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCCCC2)CC1
InChIKey: SDBPHDLWGUUULJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MGLL derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 487.87, ALogP 5.08, HBA 4, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCCCCCCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: VVKYQWBTLQUEAT-ACHIHNKUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 556.83, ALogP 6.07, HBA 6, HBD 4, PSA 82.98, QED 0.12
Compound (SMILES): C[C@H]1CCc2c(sc3nc(SCCN4CCCC4)n(N)c(=O)c23)C1
InChIKey: JWIHJQJNIKCKKN-NSHDSACASA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of recombinant human His-tagged PDK2 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 364.54, ALogP 2.48, HBA 7, HBD 1, PSA 64.15, QED 0.51
Compound (SMILES): COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIKey: APCLRHPWFCQIMG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ expressed in baculovirus infected Sf21 insect cells
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 294.33, ALogP 2.97, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3O)ccc2=O)cc1
InChIKey: JUUOOIOGZQNKAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of membrane bound human CA 9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 343.36, ALogP 1.25, HBA 6, HBD 2, PSA 115.28, QED 0.74
Compound (SMILES): O=C1C[C@@H](c2ccccc2)Oc2c(Cc3cccc(O)c3O)c(O)c(Cc3cccc(O)c3O)c(O)c21
InChIKey: WNGIBTXFKBGNIR-QHCPKHFHSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 500.5, ALogP 4.81, HBA 8, HBD 6, PSA 147.68, QED 0.21
Compound (SMILES): CCc1nc(Nc2ccc(CO)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: WBFIKIWRZNWWTE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 340.81, ALogP 3.99, HBA 5, HBD 2, PSA 70.93, QED 0.73
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccnc(-c3ccccc3)c2)[nH]c2ccccc21
InChIKey: UDMIRQWCOXFLHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylated EGFR del19/T790M/C797S triple mutant (unknown origin) expressed in mouse BaF3 cells incubated for 4 hrs by Alphascreen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.46, ALogP 3.54, HBA 4, HBD 2, PSA 83.27, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: XWPJTIPGDNOCAX-YPCJUQCTSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2853.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CO)C(C)C
InChIKey: YYDNYQBINJGHOE-XBUOIWMASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1011.19
Compound (SMILES): Cc1nc2cc(NC(=O)C3CCCN(c4cc(-n5cccn5)ncn4)C3)ccc2s1
InChIKey: YVMMSDYPZRTEQW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation pre-incubated for 20 mins followed by pheophorbide A addition and measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 419.51, ALogP 3.44, HBA 8, HBD 1, PSA 88.83, QED 0.55
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/OC2CCCCO2)s1
InChIKey: BFQIOPJKPBQOPR-CIAFOILYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 425.49, ALogP 1.27, HBA 9, HBD 2, PSA 145.86, QED 0.39
Compound (SMILES): O=C(Cn1c(=O)sc2cc([N+](=O)[O-])ccc21)c1ccc2ccccc2c1
InChIKey: RFPJZCWJRYSDQK-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 364.38, ALogP 4.01, HBA 6, HBD 0, PSA 82.21, QED 0.31
Compound (SMILES): Nc1ncnn2c(-c3cccc(C(=O)N4CCCC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIKey: DASNIEKWQBUZOO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression of CD86 expression after 18 hrs by FACS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.54, ALogP 3.43, HBA 8, HBD 1, PSA 103.57, QED 0.5
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: STGPPKLLJVZNAN-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 606.1, ALogP 5.21, HBA 9, HBD 1, PSA 117.34, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c(Cc1nonc1O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VJZLOJXUWVYZRW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.82, ALogP 3.98, HBA 7, HBD 1, PSA 90.38, QED 0.56
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CC3CC3)c2)[nH]1
InChIKey: GUMCACBOTLWYCR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 382.46, ALogP 4.74, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CCCCC[C@H](O)c1nc(-c2ccccc2)oc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC(C)C
InChIKey: BZWOOSQQQLYBJF-FTJWLTEJSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IFNgamma secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 459.58, ALogP 4.81, HBA 7, HBD 3, PSA 113.02, QED 0.27
Compound (SMILES): O/N=c1\cc(-c2ccccc2)oc2c1ccc1ccccc12
InChIKey: YITNDIKCLAWTFT-LVZFUZTISA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 287.32, ALogP 4.54, HBA 3, HBD 1, PSA 45.73, QED 0.32
Compound (SMILES): c1ccc(Cc2cn(C3CCN(Cc4ccccc4)CC3)nn2)cc1
InChIKey: SACMWQXEALUQNE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methyl-spiperone from recombinant human D3 receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 332.45, ALogP 3.71, HBA 4, HBD 0, PSA 33.95, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)CCc1ccccc1)OCc1ccccc1
InChIKey: YZYQCVPDVPXOSC-VAUABMTCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 519.65, ALogP 5.75, HBA 4, HBD 2, PSA 80.32, QED 0.25
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: OXEQUEKAPXWRBF-LMRLLGRKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.65, ALogP 6.21, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1
InChIKey: VBYGXNURPHQSPG-MUUNZHRXSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) pre incubated up to 60 mins followed by substrate and ATP addition
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 606.73, ALogP 5.59, HBA 6, HBD 5, PSA 134.49, QED 0.15
Compound (SMILES): Fc1ccc(C2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1
InChIKey: DFEVQPHSPAIFED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human recombinant 5HT1A receptor (unknown origin) stably expressed in CHO-K1 incubated for 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 430.54, ALogP 6.93, HBA 1, HBD 1, PSA 19.03, QED 0.35
Compound (SMILES): Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccncc2)c1C
InChIKey: JSQPARPVIOODMR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK2 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 429.45, ALogP 5.03, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CCc1ccc2nc(N3CCC(NCC4(C)COC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: MYBQADLXDCDTFA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.55, ALogP 3.75, HBA 7, HBD 1, PSA 76.31, QED 0.65
Compound (SMILES): COc1ccc2nccc(N3CCNCC3)c2c1
InChIKey: FJTOXVYVSOGWQA-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 345000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 243.31, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.87
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC(C)C
InChIKey: NVCXEJIUKPNISG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 467.96, ALogP 4.11, HBA 8, HBD 1, PSA 95.18, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3nnc(SCC(=O)c4cccc([N+](=O)[O-])c4)[nH]3)c2-c2ccccc2)cc1
InChIKey: SJGHUFXEZLWHPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 562.59, ALogP 3.25, HBA 11, HBD 2, PSA 192.65, QED 0.12
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: CJJPIMDYJRXNIG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of recombinant human His-tagged PDK2 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 466.6, ALogP 4.23, HBA 4, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): COc1ncc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(C)(=O)=O
InChIKey: HQINDCMHBMVZDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 489.55, ALogP 2.82, HBA 9, HBD 3, PSA 152.63, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(c2ccccc2)CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: LIPCUGDAKRLEOG-UKOKCHKQSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 607.78, ALogP 3.65, HBA 8, HBD 6, PSA 171.32, QED 0.07
Compound (SMILES): Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)N2CC(CN)C2)n1
InChIKey: XRSFBZLLOZFCNN-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 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.54, ALogP 1.98, HBA 8, HBD 3, PSA 131.06, QED 0.47
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: MLNYRZFOQPUCSC-VAQZXRKYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 2458.9
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1C(CO)c1cccc(Cl)c1
InChIKey: FCSCVQBKOUVVOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 464.95, ALogP 4.08, HBA 6, HBD 2, PSA 87.58, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: BEELRTGVRICSDS-OLUTVRSVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 2909.53
Compound (SMILES): N#Cc1ccc(-c2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: KUHKXZKGLOMKIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells microsomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 326.34, ALogP 1.92, HBA 6, HBD 1, PSA 122.87, QED 0.78
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nc(C)cc(-c2cn(C)c3ccccc23)n1
InChIKey: VMQAENVNABVXFD-YPKPFQOOSA-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 555.73, ALogP 5.84, HBA 8, HBD 2, PSA 87.55, QED 0.22
Compound (SMILES): Cc1ccc(COC(=O)Nc2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1
InChIKey: WKHMETWKHWYTEE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Displacement of fluorescein labeled probe from full length human GST-tagged RIPK2 expressed in Sf9 cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.42, ALogP 3.42, HBA 4, HBD 3, PSA 96.11, QED 0.65
Compound (SMILES): Cc1oncc1S(=O)(=O)NC[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: NIUVWGWOQSKTSO-CNYIRLTGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 322.34, ALogP -1.87, HBA 8, HBD 4, PSA 142.12, QED 0.5
Compound (SMILES): C[C@H](CSc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NC(=O)CS(N)(=O)=O
InChIKey: KTJVHNUCGOZHOL-SSDOTTSWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 24 hrs by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.36, ALogP 1.1, HBA 9, HBD 4, PSA 172.8, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: DHPCPSSXSQQRAI-TVSCYSETSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 3448.01
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccc(O)cc2)cc1
InChIKey: YWAFKNHDMNEFPA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.43, ALogP 4.08, HBA 3, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WYTUTMOZSKSVPL-BPUUMJRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by micro beta2 scintillation counting method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 933.04, ALogP -1.31, HBA 12, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1.Cl
InChIKey: OCNDXTPNHVAWBA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)c3ccccc3)cccc12
InChIKey: BOZYUIQTTVFWDX-SANMLTNESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 545.66, ALogP 4.6, HBA 5, HBD 4, PSA 124.6, QED 0.26
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: LAZGGTZVNAREEI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): O=C(Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1)C1CC1
InChIKey: BBZWMCIWNJHTMG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant MET kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 525.52, ALogP 6.15, HBA 6, HBD 3, PSA 109, QED 0.24
Compound (SMILES): NCC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: VWDKTWOKEKGMSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Positive allosteric modulatory activity at mouse CB1R expressed in CHO-K1 cells assessed as CP55940-induced beta-arrestin2 recruitment by pathhunter beta-arrestin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.42, ALogP 4.93, HBA 1, HBD 2, PSA 41.81, QED 0.55
Compound (SMILES): Cn1nc(C(F)(F)F)cc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: XMKOQLRLHXRXQD-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 508.86, ALogP 4.18, HBA 8, HBD 2, PSA 97.86, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GJTSQCLMOXXSFF-BXRNGTQNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 3082.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSCn2[nH]nc3c(=O)nc(Cc4ccc(F)cc4)nc2-3)c1
InChIKey: IFDWOMAYPWMSHF-UHFFFAOYSA-N
Target: Uridine-cytidine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZX2
Assay: Inhibition of C-terminally His6-tagged human UCK2 expressed in Escherichia coli BL21(DE3) cells incubated for 15 mins before ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 452.52, ALogP 3.14, HBA 7, HBD 2, PSA 105.56, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: ATWUJLQUVVXFMC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 436.39, ALogP 5.45, HBA 4, HBD 1, PSA 72.2, QED 0.43
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4nnc(C5CCC5)o4)cn3)cc2)CC1
InChIKey: MPSPDEXLSVLZRT-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-complexed oleate by LC/MS/MS analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 432.52, ALogP 5.89, HBA 6, HBD 2, PSA 101.14, QED 0.48
Compound (SMILES): COc1ccc(Cl)c2sc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)nc12
InChIKey: BYLHTYFNRNFMDY-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal His-tagged Zika virus NS2B (46 to 99 residues) - NS3 (1 to 187 residues) protease domain expressed in Rosetta2-(DE3) assessed as inhibitory constant using Boc-Gly-Arg-Arg-AMC as substrate and measured for 10 mins by fluorescence based assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 487.99, ALogP 5.32, HBA 6, HBD 2, PSA 97.39, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(C#N)nc2)c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: AZUZRDXBBXSVDR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 462.58, ALogP 4.38, HBA 6, HBD 1, PSA 104.85, QED 0.61
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: YCYPGURYZPXSOG-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma 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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 611.61, ALogP 4.86, HBA 11, HBD 5, PSA 183.87, QED 0.11
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(C(=O)NO)nc1
InChIKey: KHCGDOSZEMWAGW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as substrate by homogeneous fluorescence release assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 271.28, ALogP 1.38, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): CCN(C)C(=O)C(C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XDUQLCBKVBHDGT-BCXAENEVSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62755
Assay: Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to 18 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 1992 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.69, ALogP 6.07, HBA 2, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(-c1cnc(N)[nH]1)cn2S(=O)(=O)c1ccccc1.Cl
InChIKey: GJDXAYDBLVQEKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.42, ALogP 2.86, HBA 6, HBD 2, PSA 103, QED 0.58
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC[C@H]3CCCN3C2)CC1
InChIKey: QWEZIISMUXKJCH-QGZVFWFLSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of ABHD6 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 528.93, ALogP 4.72, HBA 5, HBD 0, PSA 39.26, QED 0.53
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc([C@H](C)N)o3)CCCC(C)(C)[C@@H]1CC2=O
InChIKey: VRURHKJEUMSMRO-KMYNHVJPSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 413.52, ALogP 4.32, HBA 7, HBD 3, PSA 122.47, QED 0.64
Compound (SMILES): COC(=O)C1=C(C(C)(C)C)NC(=S)N[C@H]1/C=C/c1ccc(C)cc1
InChIKey: ASXZETFZYSOAOT-VNDWYCCKSA-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 0.65
Compound (SMILES): Cc1cn(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: LSOLDNQAQRHMKA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 360.48, ALogP 3.68, HBA 4, HBD 1, PSA 68.17, QED 0.9
Compound (SMILES): O=C(O)c1c(-c2c(Cl)cccc2C(F)(F)F)noc1-c1ccccc1
InChIKey: JCFDKQYRWFJDNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.71, ALogP 5.38, HBA 3, HBD 1, PSA 63.33, QED 0.67