lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1oc2c(O)cccc2cc1-c1ccc(Br)cc1
InChIKey: HHVNBOHWALFNHB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells measured by radioligand competition assay
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.14, ALogP 3.93, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: YSJCFXZRFFIJTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.52, ALogP 1.82, HBA 6, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): C[C@@H]1CN(Cc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)C[C@H](C)O1
InChIKey: CGOSJAXPXSHPEA-BETUJISGSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Negative allosteric modulation of rat mGlu8 receptor expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 2.3 mins followed by glutamate addition measured after 2.6 mins by BTC-AM-dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.49, ALogP 3.81, HBA 5, HBD 1, PSA 68.45, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)[C@H](CCc1c[nH]c3cc(C)ccc13)N(C=O)CC2
InChIKey: OIDQRHGTWLIKKZ-NRFANRHFSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human PDE10A catalytic domain using [3H]cGMP or [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.47, ALogP 4.18, HBA 3, HBD 1, PSA 54.56, QED 0.65
Compound (SMILES): O=C(O)C12CCC(C(=O)N3CC[C@@]4(S(=O)(=O)c5ccc(F)cc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CC[C@@H]34)(CC1)CC2
InChIKey: FLJYXIWKPNZXTJ-LJJHVHFXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding Assay : The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA). The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM, for 10 min at rt in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 679.63, ALogP 6.76, HBA 4, HBD 1, PSA 91.75, QED 0.28
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2
InChIKey: MDRXOFSNECSECW-HXUWFJFHSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human partial length BRD3 BD1 (P24 to E144 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.91, ALogP 4.73, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): NC1=NC(CC(=O)O)CN1
InChIKey: FJESSDHMDUSARB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 143.15, ALogP -1.25, HBA 4, HBD 3, PSA 87.71, QED 0.45
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-UHFFFAOYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2 (unknown origin) in GM-CSF stimulated cells by cell based assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000703a GABRA1
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): OC[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: MUGVHYZIUXNFTE-XYPYZODXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor alpha (unknown origin) assessed as inhibition of estradiol-induced response after 22 hrs by cell-based luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.28, ALogP 2.66, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: BZOHNBPENFNYSI-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT Y188L mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubated for 1 hr by ELISA method
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 574.73, ALogP 5.36, HBA 9, HBD 2, PSA 134.23, QED 0.27
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: YSJCFXZRFFIJTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.52, ALogP 1.82, HBA 6, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)[C@H](CCc1c[nH]c3cc(C)ccc13)N(C=O)CC2
InChIKey: OIDQRHGTWLIKKZ-NRFANRHFSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PDE11A4 expressed in baculovirus infected Sf9 insect cells using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.47, ALogP 4.18, HBA 3, HBD 1, PSA 54.56, QED 0.65
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2
InChIKey: MDRXOFSNECSECW-HXUWFJFHSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human partial length BRD3 BD2 (G306 to P416 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 404.91, ALogP 4.73, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): NC1=NC(CC(=O)O)CN1
InChIKey: FJESSDHMDUSARB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at recombinant human GABA-A rho-1 receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 143.15, ALogP -1.25, HBA 4, HBD 3, PSA 87.71, QED 0.45
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as inhibition of IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000703a HTR2B
Measurement: Ki = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): OC[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: MUGVHYZIUXNFTE-XYPYZODXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 preincubated for 10 mins followed by NADPH addition and measured after 10 to 30 mins by P450-Glo luminescence assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 206.28, ALogP 2.66, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: BZOHNBPENFNYSI-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT E138K mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubated for 1 hr by ELISA method
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 574.73, ALogP 5.36, HBA 9, HBD 2, PSA 134.23, QED 0.27
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: YSJCFXZRFFIJTM-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme: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 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 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 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.52, ALogP 1.82, HBA 6, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)[C@H](CCc1c[nH]c3cc(C)ccc13)N(C=O)CC2
InChIKey: OIDQRHGTWLIKKZ-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential measured after 3 mins by QPatch automated patch-clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 378.47, ALogP 4.18, HBA 3, HBD 1, PSA 54.56, QED 0.65
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2
InChIKey: MDRXOFSNECSECW-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 BD1 isoform long (N44 to E168 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 404.91, ALogP 4.73, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): NC1=NC(CC(=O)O)CN1
InChIKey: FJESSDHMDUSARB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 143.15, ALogP -1.25, HBA 4, HBD 3, PSA 87.71, QED 0.45
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of [3H]cAMP binding to recombinant human His-Tb fused PDE4D2 (86 to 413 residues) expressed in Escherichia coli using [3H]cAMP as substrate preincubated for 10 mins followed by [3H]cAMP addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000703a HTR2C
Measurement: Ki = 4863 nM (pChEMBL 5.309999942779541)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): OC[C@H]1CC[C@H](c2ccc(O)cc2)CC1
InChIKey: MUGVHYZIUXNFTE-XYPYZODXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 preincubated for 10 mins followed by NADPH addition and measured after 10 to 30 mins by P450-Glo luminescence assay
Measurement: EC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 206.28, ALogP 2.66, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: BZOHNBPENFNYSI-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A/F227L mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubated for 1 hr by ELISA method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 574.73, ALogP 5.36, HBA 9, HBD 2, PSA 134.23, QED 0.27
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 using Boc-Lys(triflouroacetyI)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1
InChIKey: YSJCFXZRFFIJTM-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme: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 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 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 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.52, ALogP 1.82, HBA 6, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2
InChIKey: MDRXOFSNECSECW-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 BD2 isoform long (K333 to E460 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 404.91, ALogP 4.73, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): NC1=NC(CC(=O)O)CN1
InChIKey: FJESSDHMDUSARB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GAT3 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 143.15, ALogP -1.25, HBA 4, HBD 3, PSA 87.71, QED 0.45
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R117
Assay: Inhibition of TYK2 JH2 domain in mouse whole blood assessed as inhibition of IFNalpha-induced STAT1 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000703a LYN
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: BZOHNBPENFNYSI-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N/Y181C mutant in presence of reconstituted template and viral nucleotides [digoxigenin (DIG)-dUTP, biotin-dUTP and dTTP] incubated for 1 hr by ELISA method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 574.73, ALogP 5.36, HBA 9, HBD 2, PSA 134.23, QED 0.27
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) assessed as inhibition constant (Ki) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured every 30 sec for 60 mins by fluorescence based assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2
InChIKey: MDRXOFSNECSECW-HXUWFJFHSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human partial length BRDT bromodomain 1 isoform b (N21 to E137 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 404.91, ALogP 4.73, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): NC1=NC(CC(=O)O)CN1
InChIKey: FJESSDHMDUSARB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 143.15, ALogP -1.25, HBA 4, HBD 3, PSA 87.71, QED 0.45
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000703a OPRD1
Measurement: Ki = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
InChIKey: BZOHNBPENFNYSI-ONEGZZNKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell electrophysiology assay
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 574.73, ALogP 5.36, HBA 9, HBD 2, PSA 134.23, QED 0.27
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) assessed as inhibition constant (Ki) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured every 30 sec for 60 mins by fluorescence based assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2
InChIKey: MDRXOFSNECSECW-HXUWFJFHSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human partial length BRDT bromodomain 2 isoform b (K250 to E382 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.91, ALogP 4.73, HBA 6, HBD 1, PSA 60.56, QED 0.54
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000703a OPRK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-terminal GST-tagged NCoR2 (unknown origin) assessed as equilibrium inhibition constant (Ki,1) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured every 30 sec for 60 mins by fluorescence based assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: SYYQNYIBIFOCPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.45, ALogP 2.87, HBA 7, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000703a OPRM1
Measurement: Ki = 6987 nM (pChEMBL 5.159999847412109)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000703a SLC6A2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000703a STK10
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 1 hrs followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 7.07 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000703a TMEM97
Measurement: Ki = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 2 hrs followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0000703a DDR2
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000703a DDR2
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: NanoBRET assay (SGC Frankfurt) with TEK
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 1 hrs followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35590
Assay: NanoBRET assay (SGC Frankfurt) with TIE1
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 2 hrs followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: NanoBRET assay (SGC Frankfurt) with DDR1
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-terminal GST-tagged NCoR2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5.96 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: NanoBRET assay (SGC Frankfurt) with DDR2
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-terminal GST-tagged NCoR2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: NanoBRET assay (SGC Frankfurt) with STK10
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-terminal GST-tagged NCoR2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 1 hrs followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 7.84 nM (pChEMBL 8.109999656677246)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15197
Assay: NanoBRET assay (SGC Frankfurt) with EPHB6
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: MHZUZIALEUTHIU-JLHYYAGUSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-terminal GST-tagged NCoR2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 2 hrs followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 337.42, ALogP 2.66, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: NanoBRET assay (SGC Frankfurt) with TEK
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor Tie-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35590
Assay: NanoBRET assay (SGC Frankfurt) with TIE1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: NanoBRET assay (SGC Frankfurt) with DDR1
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: NanoBRET assay (SGC Frankfurt) with DDR2
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: KINOMEScan (DiscoveRx Corp) with TEK
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: NanoBRET assay (SGC Frankfurt) with STK10
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15197
Assay: NanoBRET assay (SGC Frankfurt) with EPHB6
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 at compound concentration of 10.0 uM using the ScanMax (DiscoverX)
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 at compound concentration of 10.0 uM using the ScanMax (DiscoverX)
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 4863 nM (pChEMBL 5.309999942779541)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: GPCRScan assay: inhibition of D2
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 796.12 nM (pChEMBL 6.099999904632568)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 788.86 nM (pChEMBL 6.099999904632568)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: GPCRScan assay: inhibition of NET
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GPCRScan assay: inhibition of MOR
Measurement: Ki = 6987 nM (pChEMBL 5.159999847412109)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1
InChIKey: MOONEVNPHKFNGV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GPCRScan assay: inhibition of MOR
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 519.5, ALogP 7.41, HBA 5, HBD 1, PSA 64.22, QED 0.25