lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc5ccccc5s4)n[nH]3)cc2)CC1
InChIKey: VZUFUBXNQMEQQR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 431.57, ALogP 5.05, HBA 5, HBD 3, PSA 73.05, QED 0.41
Compound (SMILES): CC(C)(c1cc([C@@]23CCOC[C@@H]2C3)nc(-c2ccc(NC(=S)NCCO)cc2)n1)S(C)(=O)=O
InChIKey: JBSBDFMWCBMKAU-QMHKHESXSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.65, ALogP 2.38, HBA 7, HBD 3, PSA 113.44, QED 0.5
Compound (SMILES): COc1cc2c(Nc3ccccc3Cl)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: XTCLJHQOYFEPIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 506.99, ALogP 6.45, HBA 7, HBD 1, PSA 89.76, QED 0.14
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2Cl)COC3)cc1NS(C)(=O)=O
InChIKey: UENFJWKMJCYMOB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 540.08, ALogP 3.67, HBA 8, HBD 2, PSA 110.22, QED 0.5
Compound (SMILES): CC(C)[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: NOVCCZLKNWAHGH-MUUNZHRXSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human recombinant GST-tagged DDR1 (440 to 876 residues) expressed in baculovirus infected Sf9 insect cells using fluorescein-poly GAT as substrate preincubated for 1 hr measured after 1 hr in presence of ATP by TR-FRET LanthaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.65, ALogP 5.25, HBA 6, HBD 1, PSA 64.6, QED 0.45
Compound (SMILES): CC(=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)NC(C)(C)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](CC(C)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: HTMNTTOOUQZULE-CGVLQJEZSA-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 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 2400.86
Compound (SMILES): CO[C@H]1CCN(c2cc(NC(=O)N3CCCc4cc(CN5CCOCC5=O)c(C=O)nc43)ncc2C#N)C1
InChIKey: YLKSNLRSSLYYOT-FQEVSTJZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.56, ALogP 1.73, HBA 9, HBD 1, PSA 140.99, QED 0.56
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2c(F)cc(Cl)cc2F)c1=O
InChIKey: BEEJCABMLRUKCE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.84, ALogP 3.72, HBA 5, HBD 1, PSA 73.22, QED 0.64
Compound (SMILES): Clc1ccc(Cc2cc3c(nn2)CCNCC3)cc1
InChIKey: YKNGCWMRKPURKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 273.77, ALogP 2.41, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): [N-]=[N+]=NCC1CCC(c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIKey: FHODCYLVKAZBMJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay
Measurement: IC50 = 215.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 333.39, ALogP 5.53, HBA 3, HBD 0, PSA 78.97, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZLKYSNYIRNGQMJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.47, ALogP 1.21, HBA 8, HBD 1, PSA 117.83, QED 0.66
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3cccc(C(F)(F)F)c3)cc21
InChIKey: XLLXNJWERSVYQO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.34, ALogP 3.81, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1c1ccccc1
InChIKey: NUHWYFGPJVVHHL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.39, ALogP 4.96, HBA 3, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)Nc4cncnc4)cc4nccnc34)cc21
InChIKey: VCLCDSGCZYTQBM-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.58, ALogP 5.12, HBA 8, HBD 2, PSA 114.69, QED 0.32
Compound (SMILES): C[C@@H](CNC(=O)c1sc2ncc(F)cc2c1N)c1cc(F)c(N2CC3CCC(C2)N3)cc1F
InChIKey: VJOCGQNHTIPWPR-XGNXJENSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.54, ALogP 3.77, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1
InChIKey: YBIHJNHOIHMJJN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 433.85, ALogP 3.67, HBA 5, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3cccc(I)c3)c(=O)n2n1
InChIKey: BZABVFPPOIWHIE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 407.21, ALogP 2.07, HBA 5, HBD 2, PSA 89.07, QED 0.65
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2)CC1
InChIKey: NZIKKCSMHNBNPK-WAOWUJCRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using nickel affinity chromatography by methods commonly used and well known to those skilled in the art. The enzyme assays are carried out in V-bottom 96 well polypropylene plates containing 100 mM Tris-HCl buffer, 1 mM DTT, 0.005% TRITON X-100, 120 mM NaCl. For IDH1 R132H, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 300 μM, 2.5 μM and 300 μM respectively. For IDH1 R132C, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 100 μM, 10 μM and 100 μM respectively. For IDH2 R172K, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 150 μM, 10 μM and 150 μM respectively. For IDH2 R140Q, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 300 μM, 10 μM, and 100 μM respectively. Final pH=7.0. Test compound, dissolved in DMSO stock, is diluted in the reaction mixture at a final DMSO concentration of 4%. Compounds are tested in dose-response format. The assay is started by addition of enzyme. Enzymes are used at the following final concentrations: IDH1 R132H, 2 nM; IDH1 R132C, 0.5 nM; IDH2 R172K, 1.2 nM; IDH2 R140Q, 1.2 nM and the assay is allowed to continue for the following times: 40 minutes for IDH-1R132C, 60 minutes for IDH-1HR132H and 50 minutes for the IDH-2172K and IDH-2R140Q enzymes. The reaction is quenched by adding ACN (50:50) containing d5-3HG as an internal standard for mass spectrometry analysis and quantitation of reaction product.
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 480.57, ALogP 2.19, HBA 8, HBD 2, PSA 111.13, QED 0.55
Compound (SMILES): CCCC(=O)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: YQSSRYKRZCNHEC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 396.45, ALogP 1.74, HBA 7, HBD 1, PSA 105.36, QED 0.71
Compound (SMILES): Cc1ncc(COc2cc(/C=C3\SC(=O)C(C)C3=O)c(Br)c(F)c2O)c(N)n1
InChIKey: VRGUFWUYONWIGG-QCDXTXTGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.3, ALogP 3.37, HBA 8, HBD 2, PSA 115.4, QED 0.52
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccc(N2CCCC2)c1.N.N
InChIKey: JDYCCLVVQIKMAV-ZAMYOOMVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 726.76, ALogP 4.76, HBA 9, HBD 4, PSA 187.95, QED 0.04
Compound (SMILES): CC1OC2(CCN(CCc3cccnc3)CC2)CN(c2ccccc2)C1=O
InChIKey: VHICOZJIGXAXOC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 365.48, ALogP 2.91, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(Cc4cccc(F)c4)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: GYNHZAHQEFAGJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 531.65, ALogP 6.48, HBA 6, HBD 1, PSA 63.69, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: MGONGWWPXOTWKE-FNAHDJPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene assessed as inhibition of NDP-MSH-induced cAMP accumulation up to 10 uM after 6 hrs by beta-galactosidase reporter gene assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 694.53, ALogP -0.98, HBA 7, HBD 6, PSA 222.47, QED 0.14
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4ccccc4)C3)cc2oc1=O
InChIKey: HKIDXMKKZYHFEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.48, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): CCOC1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2)CC1
InChIKey: OWBWVNKOUGLCFO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.41, ALogP 1.09, HBA 6, HBD 1, PSA 93.11, QED 0.88
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3COC(=O)Nc3ccc(F)cc3)c2)s1
InChIKey: ONIDIKXTLZQRNS-SFHVURJKSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 553.66, ALogP 3.58, HBA 8, HBD 2, PSA 135.87, QED 0.44
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)N(C)C)cc2cccnc12
InChIKey: GLDGMAVWKKOQGY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 1 min at -80 mV holding potential by manual patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 3.31, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): O=C(OCCc1ccccc1)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: GUYHTHYSWVZNOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.46, ALogP 3.97, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): Cc1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2
InChIKey: GTZILCFFHHBZOR-WQRHYEAKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.44, ALogP 1.96, HBA 7, HBD 1, PSA 120.41, QED 0.64
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)CC1
InChIKey: BTSXVDVOXXMFFM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 635.73, ALogP 5.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): CC(C)(O)CCc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: YPSWZIMENUQPDQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-radiometric scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 4.17, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: GNSLKVMRVNNRSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 486.59, ALogP 5.29, HBA 3, HBD 2, PSA 72.2, QED 0.28
Compound (SMILES): Cc1cnc2sc(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)c(N)c2c1
InChIKey: YGGBUQPLXSZVKJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 429.98, ALogP 3.22, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): CC(C)(O)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: NYCAEKAKFOSFFT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.54, HBA 7, HBD 2, PSA 99.08, QED 0.54
Compound (SMILES): Cn1ccc2cc(NC(=O)Cc3ccc(-n4c5c(c6ncnc(N)c64)CCC5)cc3)ccc21
InChIKey: YGTFXEIXMVZTMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 436.52, ALogP 4.16, HBA 6, HBD 2, PSA 90.76, QED 0.44
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc(CCCCC(=O)NO)c2ccccc2n1
InChIKey: GZSJHUHVDVWRCO-AWEZNQCLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected sf21 cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 18190 nM (pChEMBL 4.739999771118164)
Descriptors: MW 420.48, ALogP 3.08, HBA 8, HBD 4, PSA 141.6, QED 0.18
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)OCC)ncn1-2
InChIKey: NGYKELBMVXBFSM-CQSZACIVSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha3beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 387.41, ALogP 4.08, HBA 5, HBD 0, PSA 56.48, QED 0.5
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)CC#N)cc21
InChIKey: PKHPSQBYIUZMEJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 410.48, ALogP 4.19, HBA 5, HBD 2, PSA 90.94, QED 0.5
Compound (SMILES): CC(CN1CCn2c(nc3c2c(=O)n(C)c(=O)n3C)C1)c1ccccc1
InChIKey: OXVLPTAKGAPIBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 1.05, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): Clc1ccc(/C=N/c2nnc(-c3ccccc3)o2)cc1
InChIKey: VGMUBFDYHRLYCJ-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 283.72, ALogP 4.14, HBA 4, HBD 0, PSA 51.28, QED 0.68
Compound (SMILES): CNc1cc(Nc2cccn(-c3cccc(F)n3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIKey: ABIFQBDNCMZFBV-WCQYABFASA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.38
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CCC(F)CC1
InChIKey: GHJLDGXEWJFLLA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 525.03, ALogP 4.26, HBA 8, HBD 1, PSA 89.19, QED 0.4
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCC(=O)C3)c2)[nH]1
InChIKey: QISSFQLPYXZWRC-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 410.47, ALogP 4.31, HBA 5, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1cccc(Cl)c1)N=C2c1ccccc1
InChIKey: QNERGKOCSYYLIZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human U937 cells using [3H]cAMP as substrate incubated for 30 mins
Measurement: IC50 = 36680 nM (pChEMBL 4.440000057220459)
Descriptors: MW 474.99, ALogP 6.07, HBA 4, HBD 1, PSA 59.92, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(Sc1cccnc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: JYXZRDAMABOIOT-AFCLKFOHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.47, ALogP -0.23, HBA 12, HBD 3, PSA 181.36, QED 0.44
Compound (SMILES): COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNS(=O)(=O)c2cccc(F)c2)cc1
InChIKey: VISRJAMIQZEPKG-QHCPKHFHSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 capsid protein hexamer by SPR analysis
Measurement: Kd = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 499.56, ALogP 2.5, HBA 5, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(N3CCN(c4ccc(F)cc4F)CC3)nc2)C1
InChIKey: WZLHPLOWRQEEIW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.44, ALogP 1.97, HBA 6, HBD 1, PSA 75.5, QED 0.77
Compound (SMILES): Br.CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(P(=O)(O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: LHABJWKWEDYYBK-MBUMRYSBSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 564.58, ALogP 2.58, HBA 7, HBD 5, PSA 178.39, QED 0.05
Compound (SMILES): N#Cc1cccc(-n2cnc(NC(=O)[C@@]3(F)CCCN(C#N)C3)n2)c1
InChIKey: WJNRLQZQOGVBIE-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.33, ALogP 1.36, HBA 7, HBD 1, PSA 110.63, QED 0.85
Compound (SMILES): CC(C)(Oc1ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2-c2ccccc2F)cc1)C(=O)O
InChIKey: IMRGJIBRAJGWKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 531.46, ALogP 5, HBA 7, HBD 1, PSA 95.58, QED 0.32
Compound (SMILES): CC(C)(O)c1ccc2c(c1)/C(=C\CCN1CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C1)c1cccnc1CO2
InChIKey: ZGFJFBOLVLFLLN-MINUYBSSSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 533.11, ALogP 6.3, HBA 5, HBD 2, PSA 65.82, QED 0.4
Compound (SMILES): C[C@@H](c1ccccc1)n1c(=O)[nH]c2cnc(-c3cnc4ccc(F)cn34)nc21
InChIKey: JFZIAPFELLCWLF-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.38, ALogP 3.18, HBA 6, HBD 1, PSA 80.87, QED 0.53
Compound (SMILES): CCON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1
InChIKey: PRDKNENGUKUJLB-YUMHPJSZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.54, ALogP 4.29, HBA 9, HBD 0, PSA 101.17, QED 0.42
Compound (SMILES): C[C@H](N(C)c1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: SBPQHDLJGZBWTL-JTQLQIEISA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.32, ALogP 3.47, HBA 5, HBD 0, PSA 54.8, QED 0.73
Compound (SMILES): N#Cc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)ncnc32)cc1
InChIKey: GTUVRNDSGVASIF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in Sf9 cell membranes by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.53, ALogP 3.81, HBA 6, HBD 0, PSA 60.98, QED 0.67
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(-c6ccccn6)cc5)CC4)cn3)nccc12
InChIKey: IHCQQEZDLLAALX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 477.57, ALogP 3.99, HBA 7, HBD 1, PSA 92.59, QED 0.4
Compound (SMILES): O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O
InChIKey: NTOUCDCJPJVSSW-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as reduction in viability incubated for 3 days by CyQUANT Direct Cell proliferation assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.26, ALogP 2.79, HBA 4, HBD 3, PSA 98.32, QED 0.55
Compound (SMILES): COc1ccc(C(/C=C\CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccsc2)cc1
InChIKey: HNJPWFZNUDBUJY-TVPGTPATSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 10 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 477.63, ALogP 5.45, HBA 5, HBD 1, PSA 59, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: VTKHIMXHKJXPBK-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 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 473.53, ALogP 4.14, HBA 5, HBD 3, PSA 110.18, QED 0.5
Compound (SMILES): CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21
InChIKey: RGOBXIPHRILFRR-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.81, ALogP 3.25, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): Nc1n[nH]c2ccc(-c3cnc(-c4ccccc4-n4cnnn4)s3)cc12
InChIKey: ODIGOIQVBMQZDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) after 1 hr FRET-based Z'-Lyte assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 360.41, ALogP 2.91, HBA 8, HBD 2, PSA 111.19, QED 0.51
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3ccncn3)n2)cc1
InChIKey: XQLHPFMGKSLXAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 433.52, ALogP 4.41, HBA 8, HBD 2, PSA 88.51, QED 0.48
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)cc2)n1
InChIKey: QKCZSIVFTZQMBT-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.48, ALogP 2.74, HBA 5, HBD 3, PSA 111.63, QED 0.16
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCS(=O)(=O)C2)n1
InChIKey: SPYPKWOIAJUEGE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 2168 nM (pChEMBL 5.659999847412109)
Descriptors: MW 401.45, ALogP 0.84, HBA 9, HBD 1, PSA 124.66, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: NXEFSPQKVIRTBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 526.66, ALogP 6.85, HBA 6, HBD 1, PSA 88.37, QED 0.21
Compound (SMILES): CN(C)CCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: RWZHELGYKXQYMX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.65, ALogP 5.87, HBA 6, HBD 1, PSA 70.08, QED 0.42
Compound (SMILES): Cl.Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(Cl)cccc4OC(F)(F)F)CCC(F)(F)CC3)CC2)c1
InChIKey: BYDVBUUMMRALOR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 600.01, ALogP 3.66, HBA 7, HBD 1, PSA 96.77, QED 0.49
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@+]([O-])CC(=O)OC(C)C)cc3)n2C)c(Cl)c1Cl
InChIKey: AAEJJVBIBMJYHI-STQSFFJQSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 525.45, ALogP 4.32, HBA 6, HBD 2, PSA 103.62, QED 0.34
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: NYHVOIUQHVNDME-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 367.49, ALogP 4.32, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): CCOc1cncc(Oc2cc(NC(=O)NC)ncc2-c2ccc(OCCO)nc2)c1
InChIKey: UBGFEQNFPUGRSW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 425.45, ALogP 2.85, HBA 8, HBD 3, PSA 127.72, QED 0.48
Compound (SMILES): OC(CNc1ccccc1)CNc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: NQVWSOQVKRIWCE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.43, ALogP 4.38, HBA 5, HBD 3, PSA 70.32, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CCO)c3)n[nH]c2c1
InChIKey: FNKHCCNFMOPNQT-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 505.5, ALogP 5.67, HBA 5, HBD 3, PSA 95.83, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIKey: JNIOWEWPTYIEFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 420.81, ALogP 4.09, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): CCc1ccc2nc(N3CCC(N[C@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: GEUGRQYYFPZRCQ-FQEVSTJZSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 421.55, ALogP 3.89, HBA 7, HBD 1, PSA 76.31, QED 0.67
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCN4C(=O)CC(c5c[nH]c6ccc(F)cc56)C4=O)CC3)c2c1
InChIKey: LAJRCGYWMBTWLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 488.56, ALogP 4.52, HBA 4, HBD 2, PSA 81.43, QED 0.39
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: ZDTKEEBAYQDTPO-UODIDJSMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 674.75, ALogP 3.2, HBA 11, HBD 4, PSA 202.81, QED 0.04
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(C)C[C@H](C)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: DDTMRNJEWBRQLK-ZXYASIKESA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 631.76, ALogP 5.67, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): O=S(=O)(c1ccc2cccnc2c1)n1cc(C2=CCNCC2)c2cc(Cl)ccc21
InChIKey: MSWZLRLBKLDMKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 7322 nM (pChEMBL 5.130000114440918)
Descriptors: MW 423.93, ALogP 4.46, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: CPFIGMBLLZNRDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 456.97, ALogP 2.96, HBA 6, HBD 2, PSA 115.56, QED 0.34
Compound (SMILES): CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N
InChIKey: WJDLKMWEXVEBMK-FUHWJXTLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human recombinant 5-HT1B receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.39, ALogP 4.05, HBA 2, HBD 1, PSA 29.26, QED 0.89
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2ccccc2)cc1
InChIKey: DTUYIDRKQUOHOD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.39, ALogP 4.13, HBA 3, HBD 3, PSA 67.15, QED 0.62
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1C
InChIKey: VLLASYGOTZYGLE-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.96, ALogP 3.8, HBA 5, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)n[nH]2)s1
InChIKey: DYQXYJCERCWWPL-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.61, ALogP 4.33, HBA 5, HBD 4, PSA 129.97, QED 0.36
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)C3CCN(C)CC3)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: VMYMCXBXPGGXQF-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.61, ALogP 2.74, HBA 8, HBD 3, PSA 140.81, QED 0.35
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C)c(N5CCCC5(C)C)nc34)[nH]c21
InChIKey: XTWLLGKUEJXNPC-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 391.48, ALogP 3.11, HBA 5, HBD 2, PSA 83.02, QED 0.7
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCN)c1
InChIKey: DVHXGAIYRHHWGU-MRXNPFEDSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 390.49, ALogP 3.62, HBA 5, HBD 3, PSA 89.27, QED 0.55
Compound (SMILES): CCc1sc2ncnc(N[C@@H](C)C(=O)O)c2c1CC
InChIKey: IFPPLDHQMXCVAD-ZETCQYMHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from human N-terminal thrombin cleavage site-fused/His6-tagged Bcl-2 expressed in Escherichia coliBL21(DE3) pLysS cells by fluorescence polarization assay
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 279.37, ALogP 2.7, HBA 5, HBD 2, PSA 75.11, QED 0.88