lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: HCPXPWLRTMFPKK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.48, ALogP 3.8, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): CCCOc1ccc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)cc1
InChIKey: RZNBIURMEQKWRG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.56, ALogP 4.59, HBA 6, HBD 1, PSA 78.15, QED 0.36
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2C(F)(F)F)CC1
InChIKey: AVPYBFXKRIGEBO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 558.56, ALogP 4.33, HBA 6, HBD 2, PSA 112.7, QED 0.33
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cn3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: ZZBNWNUSPWQORY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 491.56, ALogP 2.71, HBA 7, HBD 2, PSA 125.59, QED 0.39
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1
InChIKey: OZRNZXPMNJNRPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase Inhibitory Activity Assay: The inhibitory activity on a C797S-containing epidermal growth factor receptor (EGFR) kinase and an MET kinase was measured for compound 1 obtained in the above Example, and the results are shown in Table 1 below. The kinase inhibitory activity was measured by the following method:1. Each kinase was incubated with 8 mM MOPS (pH 7.0), 0.2 mM EDTA, 250 μM KKKGQEEEYVFIE (SEQ ID NO: 1), 1 mM sodium orthovanadate, 5 mM sodium-6-glycerophosphate, 10 mM magnesium acetate, and [η-33P]-ATP.2. The compound to be evaluated (DMSO solution) and Mg/ATP were added to proceed the reaction.3. After about 40 minutes at room temperature, the reaction was stopped by the addition of 10 μL of 0.5% phosphoric acid.4. 10 μL of 0.5% reaction solution was spotted onto a P30 filtermat.5. Washed 4 times for about 4 minutes in 0.425% phosphoric acid. Washed once in methanol, and then dried and analyzed by scintillation counting to measure IC50 value.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 615.2, ALogP 4.24, HBA 10, HBD 2, PSA 106.17, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cccc(OC[C@H]2CCCN2Cc2ccccc2)c1
InChIKey: VTHJRXXYWWWGPF-QGZVFWFLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 312.37, ALogP 3.64, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): CCOC(=O)c1cccc(-c2nnc(-c3sc(Cl)cc3S(=O)(=O)N(C)c3ccc(OCC)c(OC)c3)o2)c1
InChIKey: AZLHJLBDHRAPLB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 578.07, ALogP 5.53, HBA 10, HBD 0, PSA 121.06, QED 0.22
Compound (SMILES): Cn1cc(-c2cc3c(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)ncnn3c2)cn1
InChIKey: MNUPLQVJAOMLAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 511.52, ALogP 4.42, HBA 8, HBD 2, PSA 115.44, QED 0.31
Compound (SMILES): COc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: ZPFWSHPUBHNYIJ-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced Ca2+ mobilization measured by fluo-4-AM based calcium fluorescence assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 402.38, ALogP 4.19, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): COc1cccc(OC[C@H]2CCCN2Cc2cccc3ccccc23)c1
InChIKey: WJONCSHOSXSCLM-HXUWFJFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE assessed as residual enzyme activity using butyrylthiocholine iodide as substrate by Ellman's colorimetric assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 347.46, ALogP 4.89, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)c(Oc3cnccn3)c2)c2cc[nH]c12
InChIKey: ZCEDSBRRQLSVCI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 485.95, ALogP 3.92, HBA 6, HBD 2, PSA 117.28, QED 0.43
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)ncc1F
InChIKey: JGEBTIIZCYRMMS-MDWZMJQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.5, ALogP 6.01, HBA 5, HBD 3, PSA 89.27, QED 0.23
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)N2CCc3ccccc32)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: IWXIDTFTTUJOOX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 40240 nM (pChEMBL 4.389999866485596)
Descriptors: MW 496.49, ALogP 5.19, HBA 4, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCn3cncc3C)c3ccccc23)C(=O)NC1=O
InChIKey: SJJSLQSOXCOSEN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 440.5, ALogP 3.81, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(Cl)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OC)c(OC)c2)c1
InChIKey: PZIAJUCEIYSEKU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 573.48, ALogP 5.33, HBA 8, HBD 1, PSA 111.24, QED 0.34
Compound (SMILES): O=C(O)CCCCCCNc1ncc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1
InChIKey: HIHISZVDHHTQII-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of (E)-N6-(5-(bis(4-chlorophenyl)methyl)thiazol-2-yl)-N2-(6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-4lambda4,5lambda4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)hexanoyl)-L-lysine from NLuc fused P2Y2R (unknown origin) extracted from 1321N1 cell membrane incubated for 1 hr by NanoBRET assay
Measurement: Ki = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 463.43, ALogP 7.08, HBA 4, HBD 2, PSA 62.22, QED 0.3
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCC(=O)N3CCNCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: YTHOTLCZYQVYSA-UZNNEEJFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 654.86, ALogP 3.78, HBA 7, HBD 4, PSA 118.8, QED 0.25
Compound (SMILES): COc1cc(-c2ccc3nc(NC(=O)NCCOc4cccnc4)nn3c2)cnc1OC
InChIKey: TXZJINVDMFAFNI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 435.44, ALogP 2.4, HBA 9, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIKey: JVAIMKSDEQJDOD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 550.54, ALogP 5.16, HBA 6, HBD 3, PSA 108.48, QED 0.32
Compound (SMILES): COc1cc(-c2cc(C#N)cc3ccoc23)ccc1C(=O)O
InChIKey: QYETYAQRTHMTGX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 3747 nM (pChEMBL 5.429999828338623)
Descriptors: MW 293.28, ALogP 3.68, HBA 4, HBD 1, PSA 83.46, QED 0.8
Compound (SMILES): CCN(c1cc(-c2cccc([C@H]3C[C@@H]3NC(=O)OC(C)(C)C)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: AQANJWZENBMTBD-BHYZAODMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 628.81, ALogP 6.28, HBA 6, HBD 3, PSA 112.76, QED 0.26
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2ccccc2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: SAOUMJVKVRPJEA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 52740 nM (pChEMBL 4.28000020980835)
Descriptors: MW 455.43, ALogP 5.22, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): CNc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: QIVAVPBXWFGCRX-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced Ca2+ mobilization measured by fluo-4-AM based calcium fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.39, ALogP 4.23, HBA 5, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc3c(c2)no[n+]3[O-])c1
InChIKey: MNYNMXYYVKJILV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.31, ALogP 0.07, HBA 7, HBD 3, PSA 162.46, QED 0.44
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2Br)CC1
InChIKey: NEOMMPXJGJTDNU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 569.46, ALogP 4.07, HBA 6, HBD 2, PSA 112.7, QED 0.33
Compound (SMILES): CNC(=O)C(Cc1cn(-c2csc3ccccc23)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: DKZBRHZOFOTRNJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 62720 nM (pChEMBL 4.199999809265137)
Descriptors: MW 445.55, ALogP 2.99, HBA 6, HBD 2, PSA 88.91, QED 0.46
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(-c2cccs2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: LYXJGLQSNRAKFP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.45, ALogP 5.72, HBA 4, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCn4ccnc4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: XKULJGFBPRRPJR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 548.65, ALogP 4.86, HBA 8, HBD 1, PSA 95.97, QED 0.18
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(C(F)(F)F)cc1)CCN(Cc1cccc(Cl)c1)C2
InChIKey: YLOGPPCKNRATOS-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Binding affinity to human recombinant N-terminal 6his/sumo tagged ClpP (57 to 277 residues) assessed as dissociation constant incubated for 30 mins by MST assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 472.9, ALogP 4.77, HBA 5, HBD 0, PSA 42.54, QED 0.43
Compound (SMILES): CCc1ccccc1C1(C(=O)NC(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)C(=O)NC)CC1
InChIKey: PZMCUKWSZUYKNT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 518.62, ALogP 3.87, HBA 6, HBD 2, PSA 112.7, QED 0.35
Compound (SMILES): COC(c1ccc(F)cc1Cl)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: BTYWGUNWQBPKKY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.26, ALogP 3.17, HBA 6, HBD 1, PSA 76.04, QED 0.7
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(OCC)c(OCC)c2)c1
InChIKey: JTFDBBMDPBCILH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 532.64, ALogP 4.8, HBA 8, HBD 1, PSA 111.24, QED 0.35
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(Cl)cc2c1
InChIKey: CJSLOKWGRCPOMW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: XO (Xanthine Oxidase) Inhibition Activity Assay: The compound was diluted 2.5 fold with a buffer of 50 mM KH2PO4 to give a series of concentrations from 2000 nM to 0.524 nM. Then the diluted solution was added to a 384 well plate at 30 μL/well, and then to each well was added 30 μL of 21 mU/mL xanthine oxidase. The resulting solution was centrifuged at 3000 rpm for 1 min, shook and incubated at room temperature for 10 min, then to each well was added 30 μL of 600 μM substrate (xanthine); at the same time, the well was treated with the buffer (no compound, added the same concentration of enzyme and substrate) and a negative control well (no compound and enzyme, added the same concentration of substrate) were set up. After being incubated at room temperature for 5 min, absorbance at 290 nm was read by using PHERAstar FS microplate reader. The inhibition rate of the compound against xanthine oxidase (XO) was calculated by the following formula, and IC50 values were calculated by using GraphPad Prism 5.
Measurement: IC50 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 313.7, ALogP 4.03, HBA 4, HBD 2, PSA 94.46, QED 0.74
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2OC)CC1
InChIKey: COYNCHZYDOKQEB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 520.59, ALogP 3.32, HBA 7, HBD 2, PSA 121.93, QED 0.35
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: VGUPNHASVBYZOM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 15480 nM (pChEMBL 4.809999942779541)
Descriptors: MW 459.42, ALogP 3.96, HBA 6, HBD 1, PSA 90.29, QED 0.43
Compound (SMILES): O=C1CC[C@]23C4[C@@H](CN(CC5CC5)C[N@@]42)[C@]32c3cccc(O)c3OC12
InChIKey: IAOUGNPADFYPAY-LKJYRGEMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 338.41, ALogP 1.49, HBA 5, HBD 1, PSA 52.78, QED 0.83
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(C(F)(F)F)cc2c1
InChIKey: PAGZTJGKUKDRDE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 347.25, ALogP 4.39, HBA 4, HBD 2, PSA 94.46, QED 0.72
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCN4CCN(c5ccccc5)CC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: NKJCEROMXMRLDA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 628.78, ALogP 5.39, HBA 8, HBD 1, PSA 84.63, QED 0.15
Compound (SMILES): CCOc1cccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)OC)c2)c1
InChIKey: MVPYVVLITIRROP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 474.56, ALogP 4.01, HBA 7, HBD 1, PSA 102.01, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](OC)[C@H](O)C3=CCN(C2=O)[C@H]31
InChIKey: FSCNYZCDXAZDLI-BIVLZKPYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition measured after 2 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.37, ALogP 0.3, HBA 6, HBD 2, PSA 88.46, QED 0.77
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccccc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: HXHLFDUUFQZTEW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 42560 nM (pChEMBL 4.369999885559082)
Descriptors: MW 465.56, ALogP 3.44, HBA 5, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C(=O)O)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: CJGUAIIQEIRSNZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.23, ALogP 1.92, HBA 8, HBD 3, PSA 160.03, QED 0.53
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(Cc3ccccc3F)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RNZDWEJVXMHAPU-LOGWAFOFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 736.93, ALogP 8.33, HBA 6, HBD 2, PSA 103.97, QED 0.16
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2cc[nH]c2c1
InChIKey: IONMVEGDQWHOAA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.27, ALogP 3.11, HBA 3, HBD 3, PSA 97.11, QED 0.67
Compound (SMILES): CC(=O)N1CCC(NC(=O)C(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)NC(=O)C2(c3ccccc3C)CC2)CC1
InChIKey: QXTAQFWEVNZONP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 615.74, ALogP 4, HBA 7, HBD 2, PSA 133.01, QED 0.29
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.Cl
InChIKey: GZWPQLCJJXVPET-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 16.88 nM (pChEMBL 7.769999980926514)
Descriptors: MW 422.49, ALogP 3.81, HBA 7, HBD 3, PSA 133.58, QED 0.42
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)OCCOCCOC)c2)cc1OC
InChIKey: RKGREJQKOVUYCG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 661.58, ALogP 5.36, HBA 10, HBD 1, PSA 129.7, QED 0.17
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cnn(C)c4)c3n2)cnc1OC
InChIKey: SZIQCLLBUNFIMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.37, ALogP 1.79, HBA 9, HBD 1, PSA 105.38, QED 0.6
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cn(C)nc4C)c3n2)cnc1OC
InChIKey: XNCXYRRIKXUUBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 365.4, ALogP 2.1, HBA 9, HBD 1, PSA 105.38, QED 0.59
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2ccoc2c1
InChIKey: RKGVLGLUAHVJET-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: URAT1 (Urate Anion Transporter) Inhibition Activity Assay: a. Construction of a Cell Line Stably Expressing hURAT1hURAT1 plasmid was transfected into HEK293T cell, and a cell line stably expressing hURAT1 was obtained by using G418 (Geneticin) for screening.b. Uric Acid Absorption InhibitionThe cell line stably expressing hURAT1 obtained through the above steps was seeded into a 96 well plate. After being incubated for at least 12 h, the medium was removed, and then cells were washed with (Cl−)-free HBSS buffer. The compound was diluted 4-fold with a buffer to give a series of concentrations of compound solutions from 200 μM to 0.8 nM. 5 μL of resulting compound solution and 45 μL of butter containing [8-14C] uric acid were mixed uniformly, and then the resulting mixed solution was added to the 96 well plate containing the cell line stably expressing hURAT1 (i.e. the final concentration of compound is range from 20 μM to 0.08 nM). At the same time, a buffer well (the cell line stably expressing hURAT1, without drug) and a negative well (HEK293T cell, without drug) were set up. After incubated at 37° C. for 5 min, the buffer was removed, and the cells were washed with buffer. 50 μL of lysis buffer (100 mM NaOH) was added to each well to lyse cells, and the well was shook at 600 rpm for 10 min, centrifuged at 1000 rpm for 5 min, and then 45 μL of supernatant was pipetted to an Isoplate-96 microplate. To each well was added 150 μL of Ultima Gold XR, and the microplate was shook at 600 rpm for 10 min. MicroBeta Trilux scintillation/luminescent counter (PerkinElmer) was used to count, remaining amount of [8-14C] uric acid was read. Absorption inhibition ratio of the compound against [8-14C] uric acid was calculated by the following formula, and IC50 values were then calculated by software XLfit.
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 279.25, ALogP 3.38, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): Cc1c(C(=O)O)cc(-c2ccc(Cl)c(C#N)c2)c2cc[nH]c12
InChIKey: WKRMVDGCONSBRA-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as mislocalization of aurora A by measuring displacement from spindle incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 310.74, ALogP 4.37, HBA 2, HBD 2, PSA 76.88, QED 0.74
Compound (SMILES): Cl.NC(=O)c1ccc2[nH]cc(CCCN3CCC(c4ccc(F)cc4-c4ccccc4)CC3)c2c1
InChIKey: UYCDZXBHJWMFGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-HT1A receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]-OH-DPAT binding to 5-HT1A by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki < 0.04 nM (pChEMBL 10.39799976348877)
Descriptors: MW 455.58, ALogP 5.89, HBA 2, HBD 2, PSA 62.12, QED 0.37
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)cc1OC
InChIKey: VMHBOVOCKRVULG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 470.53, ALogP 3.82, HBA 7, HBD 1, PSA 87.38, QED 0.4
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(OC(F)(F)F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: TYRBVXAXYLJPFS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 907.43, ALogP 10.49, HBA 8, HBD 2, PSA 107.19, QED 0.09
Compound (SMILES): O=C(CCCCCCCN1C(=O)[C@@H]2CCC(=O)N2Cc2ccccc21)NO
InChIKey: PKDQVEFMHITZOD-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Ac-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 21.42 nM (pChEMBL 7.670000076293945)
Descriptors: MW 373.45, ALogP 2.37, HBA 4, HBD 2, PSA 89.95, QED 0.42
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(C(=O)OC(C)(C)C)C3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: KTZJBIWEHITBGH-ZGAWMTGXSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 712.93, ALogP 7.17, HBA 7, HBD 2, PSA 113.2, QED 0.23
Compound (SMILES): CCN(c1cc(-c2cccc([C@H]3C[C@@H]3N(CC3CCOCC3)C(=O)OC(C)(C)C)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: FHPAZUDMNOVRAR-VWMWMKPNSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 726.96, ALogP 7.42, HBA 7, HBD 2, PSA 113.2, QED 0.21
Compound (SMILES): CNC(=O)C(Cc1cn(Cc2cc3ccccc3s2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: QTEREOJUDHFRGC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.58, ALogP 3.05, HBA 6, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): COc1cc(-c2cccc3c2N(C)CC3)c(CN2CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C2)c(OC)c1OC
InChIKey: AOBSSDPTLBHQIA-QFTHWCHOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 584.71, ALogP 5.11, HBA 8, HBD 1, PSA 72.86, QED 0.38
Compound (SMILES): CCN(c1cc(-c2cccc([C@@H]3C[C@H]3N)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: KHRFIYSGGOMBIT-LMSSTIIKSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 528.7, ALogP 4.72, HBA 5, HBD 3, PSA 100.45, QED 0.39
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCN4CCOCC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: AYXWNJCBNMTKCZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 567.69, ALogP 4.29, HBA 8, HBD 1, PSA 90.62, QED 0.2
Compound (SMILES): O=C(CC(C(=O)O)c1ccc(C(F)(F)F)cc1)Nc1ccc(-c2nnn[nH]2)cc1
InChIKey: IIAXSVKXGTZSPS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 33040 nM (pChEMBL 4.480000019073486)
Descriptors: MW 405.34, ALogP 3.08, HBA 5, HBD 3, PSA 120.86, QED 0.58
Compound (SMILES): CCOc1ccccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1.Cl
InChIKey: RKMDDCDZVHGLKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-HT1A receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]-OH-DPAT binding to 5-HT1A by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 381.5, ALogP 4.46, HBA 3, HBD 1, PSA 31.5, QED 0.66
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1OC(F)F
InChIKey: RMENQCHAGAXAKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.44, ALogP 3.6, HBA 8, HBD 2, PSA 111.9, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)[C@@]13C=C[C@@H](OC)C[C@@H]1N(C2)C[C@@H]3O
InChIKey: LIDPBBPVLVYZHF-IEGACIPQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition measured after 2 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 1.48, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(F)cc2)CC(c2ccc(F)cc2)N(c2ccc(F)cc2)C1c1ccc(F)cc1
InChIKey: MQEOYVPELRBCBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE (unknown origin)
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 546.56, ALogP 7.87, HBA 4, HBD 1, PSA 41.57, QED 0.19
Compound (SMILES): Cn1ccnc1C(=O)c1ccc(NC(=O)CC(C(=O)O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CKZMQSBTVXPZGS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.4, ALogP 3.87, HBA 5, HBD 2, PSA 101.29, QED 0.54
Compound (SMILES): COc1cc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)ccc1OCCCN1CCCCC1
InChIKey: IPBXCRKTYWBROG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 581.72, ALogP 5.07, HBA 8, HBD 1, PSA 90.62, QED 0.19
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)c2ccccc2)C1
InChIKey: LZDWDNKKPLZLCC-JSGCOSHPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity to human Cathepsin K assessed as inhibition constant
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.36, ALogP 1.71, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4cc(C(=O)NC)c5ncccc5n4)cc3)cc2C(F)(F)F)CC1
InChIKey: XJANJVCRTFQLOI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 603.61, ALogP 5.15, HBA 6, HBD 3, PSA 119.56, QED 0.26
Compound (SMILES): COc1cccc(-c2cccn2S(=O)(=O)c2cccc(N3CCNCC3)c2)c1
InChIKey: BJFGQBMRYAWEMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 397.5, ALogP 2.81, HBA 6, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)Nc6ccccc6N)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: PACHKDZLOQGLDD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 168.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 634.14, ALogP 6.35, HBA 10, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): O=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccc(Br)s1)=N/O)/C(Cc1ccc(Br)s1)=N/O
InChIKey: BKSLGRNFTBBMCH-RNIAWFEPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by microplate reader assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 738.24
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(OCCCOc3c(N)nc(N)nc3CC)cc2)cc1.Cl
InChIKey: GFFHRPUFZWHRCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 52.22 nM (pChEMBL 7.28000020980835)
Descriptors: MW 436.51, ALogP 3.9, HBA 8, HBD 2, PSA 122.58, QED 0.36
Compound (SMILES): C#CCOc1cccc(-c2cc(/C(C)=C\c3ccccc3)nc(N)n2)c1
InChIKey: XVJFEEOQPRGNAP-SSZFMOIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 30 min by DTNB reagent based Ellman's method
Measurement: IC50 = 8484 nM (pChEMBL 5.070000171661377)
Descriptors: MW 341.41, ALogP 4.3, HBA 4, HBD 1, PSA 61.03, QED 0.7
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cncs4)c3n2)cnc1OC
InChIKey: JRWUQSVWSWEGLW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 354.4, ALogP 2.51, HBA 9, HBD 1, PSA 100.45, QED 0.6
Compound (SMILES): CCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCC)c2)cc1OCCC
InChIKey: SUGIMRWTHZLXAL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 595.14, ALogP 6.23, HBA 8, HBD 1, PSA 111.24, QED 0.23
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cnn(CC(F)F)c4)c3n2)cnc1OC
InChIKey: AZTWKZXISXOASO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 401.38, ALogP 2.52, HBA 9, HBD 1, PSA 105.38, QED 0.53
Compound (SMILES): CN1CCC(NC(=O)C(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)NC(=O)C2(c3ccccc3)CC2)CC1
InChIKey: XUDSPKLHGGAHOB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 573.7, ALogP 3.78, HBA 7, HBD 2, PSA 115.94, QED 0.32
Compound (SMILES): CCCCCCNNC(=O)c1ccc(CNC(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)cc1
InChIKey: FHFUBRLTXZVOQX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal flag-tagged recombinant human HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 576.74, ALogP 3.21, HBA 7, HBD 5, PSA 131.67, QED 0.13
Compound (SMILES): O=[N+]([O-])c1cccc(OC[C@@H]2CCCN2Cc2cccc3ccccc23)c1
InChIKey: VZIZAGVSOGTKQQ-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 362.43, ALogP 4.79, HBA 4, HBD 0, PSA 55.61, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: QAJLPVIMAXWBOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 362.37, ALogP 0.08, HBA 6, HBD 2, PSA 142.23, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(Nc2cccc(F)c2)CC(c2ccc(F)cc2)N(c2cccc(F)c2)C1c1ccc(F)cc1
InChIKey: PTSDNLRQLSLZJD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE (unknown origin)
Measurement: IC50 = 1991 nM (pChEMBL 5.699999809265137)
Descriptors: MW 546.56, ALogP 7.87, HBA 4, HBD 1, PSA 41.57, QED 0.19
Compound (SMILES): CCNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1F
InChIKey: RRIRRMNYRKMFLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 618.64, ALogP 4.04, HBA 8, HBD 5, PSA 146.61, QED 0.11
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCCOC)c2)cc1OCC
InChIKey: DJTBDBRSIYMGRK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 597.11, ALogP 5.08, HBA 9, HBD 1, PSA 120.47, QED 0.21
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)nc3c2)cnc1OC
InChIKey: ZEZJZRDUSAWOET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 435.44, ALogP 2.4, HBA 9, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: WURSSCMYPWOVTI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 577.73, ALogP 3.19, HBA 7, HBD 2, PSA 95.39, QED 0.3
Compound (SMILES): Clc1cccc(OC[C@H]2CCCN2Cc2cccc3ccccc23)c1Cl
InChIKey: IXHZQOJBEKNAHL-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.32, ALogP 6.19, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCN4CCOCC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: SOKMLHIYJWUSKS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 553.66, ALogP 3.9, HBA 8, HBD 1, PSA 90.62, QED 0.22
Compound (SMILES): O=c1ccc2ccc(OC[C@H]3CCCN3Cc3cccc4ccccc34)cc2o1
InChIKey: BTJWOOACVZLWTR-OAQYLSRUSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.46, ALogP 4.99, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): CCCC[C@H]1CNCCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21
InChIKey: MSARFVPGJQLYDU-SFHVURJKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 479.03, ALogP 5.4, HBA 6, HBD 4, PSA 90.97, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc(NC2CCNCC2)c1)n1cccc1-c1ccccc1
InChIKey: OVLNHLGPWXBYPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 40610 nM (pChEMBL 4.389999866485596)
Descriptors: MW 381.5, ALogP 3.56, HBA 5, HBD 2, PSA 63.13, QED 0.71
Compound (SMILES): O=c1n(CCCN2C3CCC2(F)CC(COc2ccccc2F)C3)nc2ccccn12
InChIKey: LRSRGBOQLDFHSX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.48, ALogP 3.64, HBA 6, HBD 0, PSA 51.77, QED 0.54
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NC3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: MSDIGPXZCVFNIA-UZNNEEJFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 612.82, ALogP 5.53, HBA 6, HBD 3, PSA 95.69, QED 0.28
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1F
InChIKey: VAZGJQAKGVIDTE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 422.42, ALogP 3.14, HBA 7, HBD 2, PSA 102.67, QED 0.44
Compound (SMILES): O=C(CCCCCn1cc(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)cn1)NO
InChIKey: AYHQBDMJHOUCFN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 514.03, ALogP 4.64, HBA 9, HBD 4, PSA 126.22, QED 0.16