lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(OCCOCCN2CCN(CCc3ccccc3)CC2)c1C.Cl.Cl
InChIKey: IPWUJAOPCWHNKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from recombinant human 5-HT6 receptor expressed in CHO cells cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.55, ALogP 3.56, HBA 4, HBD 0, PSA 24.94, QED 0.59
Compound (SMILES): CC(C)(C)Cc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: IGPVFLAKJJQRDS-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 259.4, ALogP 2.39, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: SPTCXADWLRFUFK-KQBMMHAASA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 821.07, ALogP 0.68, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): O=C(NCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: ROSGDMMWEXIKFJ-OXMBMXHISA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human IBAT expressed in COS cells assessed as reduction in [3H]taurocholic acid uptake
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 726.72, ALogP 1.94, HBA 10, HBD 7, PSA 169.07, QED 0.13
Compound (SMILES): C[C@H]1SC(c2ccccc2O)=N[C@H]1CO
InChIKey: ZVWPMYHMXUXIMC-APPZFPTMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]-GR65630 from human 5-HT3 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: GDHOIVFWRJJWNR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 461.52, ALogP 3.38, HBA 7, HBD 3, PSA 122.13, QED 0.27
Compound (SMILES): c1cc2c(cn1)N1CCNC[C@H]1CC2
InChIKey: NRPXQHDKDYSGEW-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.26, ALogP 0.81, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)NCC(=S)N(C)C
InChIKey: WXKWXKSFKSFDAX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of DY647 from SNAP-tagged OTR receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 491.62, ALogP 3.32, HBA 6, HBD 3, PSA 94.53, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])Nc2ccccc2F)cc1
InChIKey: ZDNQYUWUOIULJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 372.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: GZSANHPVWZFCSI-PJKCPVONSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 894.13, ALogP 1.36, HBA 9, HBD 7, PSA 242.45, QED 0.1
Compound (SMILES): COC(=O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: XSVGKHXBWUUWFX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 547.47, ALogP 4.37, HBA 6, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): N[C@@H]1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)C[C@H]1O
InChIKey: HUEXJRRSSHIGFJ-VQIMIIECSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0.001 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 434.48, ALogP 1.96, HBA 9, HBD 3, PSA 117.49, QED 0.44
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(N)n4)s3)nc3ccccc31)C2
InChIKey: XGOJEPJETCHLMD-MMRSVLEYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 499.6, ALogP 4.13, HBA 8, HBD 2, PSA 119.03, QED 0.4
Compound (SMILES): c1ccc2c(NCCCCCCSSCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: OKDAARBXBBTTDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE assessed as enzyme-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 626.98, ALogP 10.57, HBA 6, HBD 2, PSA 49.84, QED 0.09
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1
InChIKey: WSPHMGORSRQULF-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in HEK cells by patch clamp electrophysiology method
Measurement: IC50 = 6438 nM (pChEMBL 5.190000057220459)
Descriptors: MW 719.82, ALogP 7.23, HBA 10, HBD 3, PSA 141.92, QED 0.11
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: XYDAZVRNJCOJIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 525.66, ALogP 4.27, HBA 10, HBD 2, PSA 94.57, QED 0.36
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc([C@H]4CC[C@H](C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: OLKDVNRJRHYWKX-SHTZXODSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 453.54, ALogP 3.45, HBA 7, HBD 3, PSA 122.13, QED 0.37
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(N=C=S)c2)n1
InChIKey: SCZWBTGOWFCNSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 483, ALogP 5.16, HBA 9, HBD 1, PSA 75.11, QED 0.37
Compound (SMILES): CCCCNc1nc(N)nc2cccc(OCc3ccccn3)c12
InChIKey: XGOLOCRNSWYSTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.4, HBA 6, HBD 2, PSA 85.95, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCNC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)cc1
InChIKey: KMALCYBDCXVPKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 467.55, ALogP 2.44, HBA 6, HBD 2, PSA 120.49, QED 0.37
Compound (SMILES): Cn1cc(-c2ccc(OC3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1
InChIKey: OTXIWIXBZNTJGG-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 503.48, ALogP 4.16, HBA 6, HBD 2, PSA 111.71, QED 0.52
Compound (SMILES): Nc1nc2[nH]c(CCC#Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cn3)cc2c(=O)[nH]1
InChIKey: GNWFLMUDKOYTGP-HNNXBMFYSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 839.1 nM (pChEMBL 6.079999923706055)
Descriptors: MW 452.43, ALogP 0.26, HBA 7, HBD 6, PSA 204.15, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DVNLPYWUFMLUBP-ZHBUQYONSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at Galphaq-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 expressed in CHO-K1 cell membranes assessed as Galphaq activation after 5 mins by BRET assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 813.05, ALogP 1.37, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccccn1
InChIKey: WKPQWBXZTFKHSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonist activity at 5-HT2A receptor in Sprague-Dawley rat ielum assessed as reduction in 5-HT-evoked contraction
Measurement: EC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 326.4, ALogP 0.81, HBA 6, HBD 1, PSA 74.25, QED 0.79
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3CC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: ODFSNABUETZLTN-UKRRQHHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/exon 19 deletion mutant phosphorylation in human PC9-DRH cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.52, ALogP 2.28, HBA 9, HBD 2, PSA 105.79, QED 0.54
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)nn(CC3CCCC3)c2n1
InChIKey: AKWLDQDWZNJYKL-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of wild-type human partial length DDR1 (R565 to V876 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.55, ALogP 3.48, HBA 7, HBD 1, PSA 62.11, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2ccccc12
InChIKey: OWHVQGGLXPNNBI-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of KLK7 (unknown origin) expressed in Pichia pastoris pre-incubated for 10 mins before Leu-Leu-Val-Tyr-AMC substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 416.48, ALogP 4, HBA 5, HBD 2, PSA 89.01, QED 0.47
Compound (SMILES): C[C@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]-GR65630 from human 5-HT3 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCCOc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: PXTIXWMAPRZGGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 428.51, ALogP 2.79, HBA 5, HBD 2, PSA 107.72, QED 0.54
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc1
InChIKey: JTINFDLICSLUSD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHKAcKAc peptide as substrate
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.43, ALogP 4.05, HBA 5, HBD 2, PSA 80.56, QED 0.29
Compound (SMILES): C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIKey: ZZJLMZYUGLJBSO-LAEOZQHASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human arginase 1 using L-arginine as substrate measured after 60 mins in presence of manganese chloride by o-phthaldialdehyde/primaquine diphosphate reagent based colorimetric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 287.12
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4cccc(Br)c4)cc3)ccc12.[Br-]
InChIKey: PDVFIUQVUQYIGU-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 128.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.31, ALogP 4.78, HBA 3, HBD 0, PSA 43.32, QED 0.33
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(CNC(=O)CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)=O)c1
InChIKey: REDPYCFFIGRFPJ-BNCXHCIVSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 26S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1319.72
Compound (SMILES): COc1ccc(C2c3ccccc3CCN2CCC(=O)NO)cc1
InChIKey: UAVXACXXGINWLG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli using fluor de Lys(R) as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 326.4, ALogP 2.54, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): C#CCNC(=O)CCC/C=C\C/C=C\C/C=C\[C@@H](C)/C=C\CCCCC
InChIKey: JZEKLPLXPWAQPT-NBRJUAPRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 355.57, ALogP 6.13, HBA 1, HBD 1, PSA 29.1, QED 0.21
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)CCOCc2ccccc2)n1
InChIKey: ZSDTULCLIFGBRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 603.12, ALogP 5.97, HBA 9, HBD 2, PSA 101.08, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
InChIKey: FLXNYPCDBXLLFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 522.45, ALogP 4.9, HBA 5, HBD 3, PSA 110.52, QED 0.31
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)nc3ccccc32)c1
InChIKey: HRZCTRGNLVWTGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y181C mutant in HIV1 infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 10590 nM (pChEMBL 4.974999904632568)
Descriptors: MW 529.67, ALogP 4.02, HBA 8, HBD 1, PSA 115.2, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Sc2ccccc2)cc1Cl
InChIKey: ROCHHIGKWGQARA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 458.95, ALogP 3.87, HBA 6, HBD 2, PSA 107.08, QED 0.47
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: ZBDGSGHUORCIBV-INIZCTEOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-flumazenil from human GABA-A receptor alpha2beta3gamma2 expressed in HEK293 cells by electrophysiology assay
Measurement: EC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.87, ALogP 4.95, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)ccn1
InChIKey: UYQCGOZYZBQFLW-AWEZNQCLSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.5, ALogP 3.46, HBA 7, HBD 0, PSA 94.39, QED 0.54
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: CXISENKPXGMZEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of wild-type human partial length VEGFR2 (R787 to P1253 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 495.6, ALogP 2.37, HBA 11, HBD 1, PSA 105.71, QED 0.36
Compound (SMILES): CCCc1cncc2c1CC[C@@H]1CNCCN21
InChIKey: VYXNIKAQYHJXKC-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 231.34, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: XMDFFLGMSCXCQA-XPWALMASSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 632.67, ALogP 2.63, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2CCO)CNC3=O
InChIKey: OCMCHCVNRKLMAQ-UHFFFAOYSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Inhibition of DLK (unknown origin) using myelin basic protein as substrate preincubated for 15 mins measured after 30 mins in presence of [gamma-32P]ATP by scintillation counting
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.5, ALogP 4.59, HBA 4, HBD 3, PSA 79.28, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccccc2Cl)cc1
InChIKey: XAVUUMXOBISVGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 416.79
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(OCC(=O)Nc3ccc(S(C)(=O)=O)cc3Cl)nc3ccccc32)c1
InChIKey: ASSDKAOEJMKTBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y181C mutant in HIV1 infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 548.04, ALogP 3.96, HBA 8, HBD 1, PSA 124.43, QED 0.37
Compound (SMILES): N#Cc1ccc(O)c(-c2nc(NCc3cnccn3)c3ccccc3n2)c1
InChIKey: QDODJLGZFKWWCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T790M/C797S triple mutant ( 668 to 1210 amino acids) expressed in baculovirus infected Sf9 insect cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 354.37, ALogP 3.28, HBA 7, HBD 2, PSA 107.61, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5cccc(OC)c5)C3O4)cc2)cc(OC)c1
InChIKey: ZUZIZHOCOWBFKN-BQYQJAHWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 612.7, ALogP 6.45, HBA 8, HBD 1, PSA 100.52, QED 0.16
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: QDTWVGMVXSUFAG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human adenosine A3 receptor expressed in CHO cell membranes after 45 mins by liquid scintillation counting method
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.55, ALogP 3.01, HBA 6, HBD 3, PSA 121.87, QED 0.29
Compound (SMILES): COc1ccccc1CCN1CCC(CCc2cccc(OCCF)c2)CC1.Cl
InChIKey: BTSHMWHJJDABNI-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat striatal synaptic vesicles by scintillation spectrometry
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 385.52, ALogP 4.93, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): O=S(=O)(Oc1cccc2ccccc12)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: LIMVHYLYRVXWQG-CMDGGOBGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 604.68, ALogP 6.99, HBA 7, HBD 3, PSA 113.29, QED 0.14
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC(C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: MJTPMHFMIZNDEU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 454.53, ALogP 2.4, HBA 8, HBD 3, PSA 125.37, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)cc1
InChIKey: XZPYWTFDULVLJE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of recombinant Cav1.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by KCl addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 373.46, ALogP 3.68, HBA 5, HBD 1, PSA 83.6, QED 0.74
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)N(C)Cc3ccccc3)c12
InChIKey: FBNRMKHUDIPAGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 3.7, HBA 5, HBD 2, PSA 84.14, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccc(Cl)cc3)CC1)C2
InChIKey: UQHZUHJSKSFGSZ-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 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 4737 nM (pChEMBL 5.320000171661377)
Descriptors: MW 410.95, ALogP 3.06, HBA 4, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): CC(C)(O)CC(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: RHLFGMGTNLPFMT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): Clc1ccc(NC(=[Se])NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: AHQGXNOGLWRAMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE assessed as enzyme-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 513.98
Compound (SMILES): Oc1ccccc1NC(=S)Nc1ccc2[nH]ccc2c1
InChIKey: LTMZODDNOIYYSE-UHFFFAOYSA-N
Target: Peroxidase (SINGLE PROTEIN), Raphanus sativus
UniProt: K7N5L9
Assay: Inhibition of horse radish peroxidase assessed as residual activity by amplex red dye based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.36, ALogP 3.68, HBA 2, HBD 4, PSA 60.08, QED 0.43
Compound (SMILES): COc1ccc(-c2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)cc1
InChIKey: ULCQBQQZAQOXJM-MCIONIFRSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Competitive inhibition of human recombinant lysosomal alpha-GalA using 4-methylumbelliferyl-alpha-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 290.32, ALogP -0.35, HBA 7, HBD 3, PSA 92.43, QED 0.71
Compound (SMILES): Fc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: ZUCQKAOSMQWPJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]LSD from human 5-HT1B receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.26, ALogP 2.17, HBA 3, HBD 1, PSA 38.06, QED 0.82
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: PBRHWMDJSZEWLM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 659.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UCTVTYJFSKGOLP-MRBSGALFSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Binding affinity to biotinylated-KDM4A (unknown origin) at 300 nM by bio-layer interferometric method
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1647.98
Compound (SMILES): C[C@@H]1SC(c2ccsc2)=N[C@H]1CO
InChIKey: BRJSCQKEFXGXKH-XPUUQOCRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A (unknown origin) receptor after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.33, ALogP 1.99, HBA 4, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): Oc1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1Cl
InChIKey: LPFVSKUSIPLIJB-UHFFFAOYSA-N
Target: Peroxidase (SINGLE PROTEIN), Raphanus sativus
UniProt: K7N5L9
Assay: Inhibition of horse radish peroxidase assessed as residual activity by amplex red dye based fluorescence assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 317.8, ALogP 4.34, HBA 2, HBD 4, PSA 60.08, QED 0.42
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccccc3Br)CC2)ccc2c(C)cc(=O)oc12
InChIKey: GCTKTFKNHOBZCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity at 5-HT1A receptor in Sprague-Dawley rat hippocampal membranes assessed as inhibition of 8-OH-DPAT-induced receptor activation after 90 mins by microbeta scintillation counting based [35S]GTPgammaS binding assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 499.41, ALogP 4.66, HBA 6, HBD 0, PSA 62.99, QED 0.27
Compound (SMILES): Cc1ccc2[nH]c(=O)ccc2c1
InChIKey: LOUXUHOSYWFSHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 159.19, ALogP 1.84, HBA 1, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): COCc1ccc(-c2ccc3ncc(C(N)=O)c(N[C@@H](C)C4CCOCC4)c3c2)cn1
InChIKey: DISRGUXSEDBDDN-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 420.51, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.6
Compound (SMILES): CC(=O)N1c2ccc(C3=CCNCC3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
InChIKey: ARWMKZDWGIOCEU-AREMUKBSSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human BRD2 BD2 after 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 417.55, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.78
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: LTMMHRRDZVGAIL-SNAWJCMRSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human CYP2J2 expressed in yeast cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COc1cc(-c2nc(C)nc3[nH]c4cc(-c5c(C)noc5C)c(OC)cc4c23)c2ccccc2n1
InChIKey: CKMMFRDXLHQBHE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 465.51, ALogP 5.92, HBA 7, HBD 1, PSA 98.95, QED 0.34
Compound (SMILES): COCCNc1cc(O)c2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1
InChIKey: VNWKVRSLWCIUCC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A catalytic domain (679 to 1087 residues) (unknown origin) expressed in Escherichia coli BL21 using 3H-cAMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 491.53, ALogP 4.48, HBA 9, HBD 3, PSA 118.84, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BNSADWSGWCWEGZ-MLBLPCAVSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Binding affinity to biotinylated-KDM4A (unknown origin) at 300 nM by bio-layer interferometric method
Measurement: Kd = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1662.01
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3cc(C(=O)c4ccc(F)cc4)ccc32)c1)NO
InChIKey: OYEWMAMNRZKRSA-NYYWCZLTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHKAcKAc peptide as substrate
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 464.47, ALogP 3.77, HBA 6, HBD 2, PSA 105.47, QED 0.2
Compound (SMILES): Clc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: IYYKRUUXDACSBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]LSD from human 5-HT1B receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 248.71, ALogP 2.68, HBA 3, HBD 1, PSA 38.06, QED 0.84
Compound (SMILES): Nc1nc(N2CCC(N3C[C@@H]4CCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: FMVOJJFOZGTECJ-OALUTQOASA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Human AMCase Activity Assay: An enzymatic assay with recombinant human AMCase was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-Methylumbelliferyl B-D-N,N′-diacetylchitobioside hydrate was used as a substrate for the enzyme. Upon hydrolysis by AMCase, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of hAMCase recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Buffer (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 415.97, ALogP 2.4, HBA 6, HBD 2, PSA 77.31, QED 0.8
Compound (SMILES): CCOc1ccc(C2c3ccccc3CCN2CCC(=O)NO)cc1
InChIKey: DDEWIBSZGWCKDX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli using fluor de Lys(R) as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.42, ALogP 2.93, HBA 4, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)Cc2cc(F)ccc21
InChIKey: CGYHBPYQNXCVBP-HMMYKYKNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected insect cell membranes using kynuramine as substrate preincubated for 30 mins followed by substrate addition measured after 15 to 20 mins by discontinuous fluorimetric method
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 379.48, ALogP 4.9, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): C[C@H](/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1)/C=C\CCCCCN=C=S
InChIKey: BARJBEHYTMHBBK-ZUIPPAGJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.66, ALogP 6.74, HBA 3, HBD 1, PSA 41.46, QED 0.12
Compound (SMILES): CNc1ccc(C(N)=O)cn1
InChIKey: HDWPOVNHZLSOTE-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in human U2OS cells assessed as reduction in MNA production after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 151.17, ALogP 0.22, HBA 3, HBD 2, PSA 68.01, QED 0.64
Compound (SMILES): CNC(=O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1N[C@@H](C)C1CCOCC1
InChIKey: SJOFSBIUJPEXTG-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate pretreated for 20 mins followed by substrate addition and measured after 80 mins by luminescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 492.62, ALogP 3.61, HBA 8, HBD 2, PSA 101.5, QED 0.41
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4cnccc34)c12
InChIKey: HCUCIJYVGFNKLN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.44, ALogP 4.93, HBA 6, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F
InChIKey: GNQUTXLBMXEVLW-ZDUSSCGKSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.5, ALogP 3.89, HBA 6, HBD 0, PSA 81.5, QED 0.66
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OCC2CC2)C3)ccn1
InChIKey: OMNJPZRXYWVPPN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.66
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN4CCOCC4)ccc31)C2
InChIKey: PWBFGGSRGAQQKP-LBLBPIOVSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 555.65, ALogP 4.86, HBA 7, HBD 1, PSA 79.7, QED 0.42
Compound (SMILES): COc1cc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)cc(OC)c1OC
InChIKey: CIQFBQFXUFRSMV-JXMROGBWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHKAcKAc peptide as substrate
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 536.56, ALogP 3.65, HBA 9, HBD 2, PSA 133.16, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccc3ccccc3c2)cc1
InChIKey: YZQYBFZSTJRDFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 432.41
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1Cc1ccc(Cl)cc1
InChIKey: NRIOSWMWPZVRKF-ZEQRLZLVSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Human AMCase Activity Assay: An enzymatic assay with recombinant human AMCase was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-Methylumbelliferyl B-D-N,N′-diacetylchitobioside hydrate was used as a substrate for the enzyme. Upon hydrolysis by AMCase, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of hAMCase recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Buffer (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 514.51, ALogP 4.13, HBA 6, HBD 2, PSA 77.31, QED 0.52
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCOC2CN(C3CCCC3)CC(N3CCCC3)C21
InChIKey: ISTHWBPBSVTWJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 466.45, ALogP 3.85, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JSRJKSWBGDRGCG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.46, ALogP 4.5, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(NC)c4)s3)nc3ccccc31)C2
InChIKey: QPIYIWYNEVEBBY-LBLBPIOVSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 512.64, ALogP 5.19, HBA 7, HBD 2, PSA 92.15, QED 0.35