lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2ccnc3c(C#N)c(C)nn23)cc1
InChIKey: UFBDDUGKCAERNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 248.29, ALogP 2.88, HBA 4, HBD 0, PSA 53.98, QED 0.66
Compound (SMILES): CCN1CCN(C2CCN(c3ccc(Nc4nc(Nc5ccccc5N(C)S(C)(=O)=O)c5cc[nH]c5n4)cc3F)CC2)CC1
InChIKey: BGFCKDYZUCXPDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 10277.5 nM (pChEMBL 4.989999771118164)
Descriptors: MW 621.79, ALogP 4.59, HBA 9, HBD 3, PSA 112.73, QED 0.25
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccco5)n4)cc3n2)cnc1OC
InChIKey: KFBBYMDWDSZYSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 471.48, ALogP 3.47, HBA 10, HBD 2, PSA 128.7, QED 0.35
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](Oc1nc3ccccc3n1-c1ccccc1)C2
InChIKey: PULJCGFLKSMODH-BCDXTJNWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 333.44, ALogP 4.03, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4nc(Nc5ccccc5N(C)S(C)(=O)=O)c5cc[nH]c5n4)cc3F)CC2)CC1
InChIKey: ALIDDWLWSGSJPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 4583 nM (pChEMBL 5.340000152587891)
Descriptors: MW 607.76, ALogP 4.2, HBA 9, HBD 3, PSA 112.73, QED 0.27
Compound (SMILES): CC(Oc1cc(F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: VMGOMDAPKWBZMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 400.38, ALogP 2.5, HBA 7, HBD 1, PSA 80.4, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Br)cc3)nc3[nH]nc(N)c23)cc1OC
InChIKey: CFUZORHXMOWNMN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta by luminescent microplate reader method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.29, ALogP 4.65, HBA 5, HBD 2, PSA 86.05, QED 0.5
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)Nc4ccccc4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: YTOYOHIYOYUJEA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.58, ALogP 3.86, HBA 9, HBD 4, PSA 156.62, QED 0.26
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(C(F)(F)F)cc5)n4)cc3n2)cnc1OC
InChIKey: PJLUTTPQJZNOFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 549.51, ALogP 4.9, HBA 9, HBD 2, PSA 115.56, QED 0.28
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)[C@@H](C)CC)cc1
InChIKey: SVFSPNJSSFAYEA-HIGLYJDASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 610.8, ALogP 1.94, HBA 7, HBD 7, PSA 174.68, QED 0.1
Compound (SMILES): Cc1ncccc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C
InChIKey: VVANCVZZUFEJDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 min followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.54, ALogP 3.4, HBA 7, HBD 3, PSA 141.23, QED 0.43
Compound (SMILES): CC(Oc1cccc(Cl)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: FHYXSLBVXNQUAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 366.83, ALogP 2.14, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)S/C1=N\c1ccccc1
InChIKey: UCPNLUMDFFZLIH-GZAOZUBMSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S immuno proteosome beta1i subunit using Ac-PAL-AMC as substrate measured after 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 462.53, ALogP 5.2, HBA 6, HBD 1, PSA 92.34, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RDPNVZVVFNCXJA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.66, ALogP 3.69, HBA 10, HBD 4, PSA 159.86, QED 0.23
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CN)n4)cc3n2)cnc1OC
InChIKey: DSLTXRYHANMRCS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 377.41, ALogP 2.41, HBA 9, HBD 2, PSA 112.48, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCc1ccc(C(=O)NO)cc1.Cl
InChIKey: RMTDAVLTDMBUDH-CCXMUWKTSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.54, ALogP 0.88, HBA 6, HBD 6, PSA 153.78, QED 0.22
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)Nc4ccc(F)c(F)c4N)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: GHZNGWUQJVHMBC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.56, ALogP 4.14, HBA 9, HBD 4, PSA 156.62, QED 0.24
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)Nc2c(C)cccc2C)cc1
InChIKey: WDJKKUZGROJNGQ-QFIPXVFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 467.61, ALogP 3.8, HBA 4, HBD 5, PSA 111.36, QED 0.26
Compound (SMILES): C=CCN1C[C@H](OC(=O)Nc2ccc(-c3ccsc3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: XCLOPBYSKIWJNJ-IZZNHLLZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 581.71, ALogP 5.94, HBA 7, HBD 2, PSA 89.13, QED 0.24
Compound (SMILES): CCC(Oc1cc(F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CHSQMFLFLYXMGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 414.41, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)C5CCCC5)n4)cc3n2)cnc1OC
InChIKey: OCQKCCHSJMAUAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 473.54, ALogP 3.75, HBA 9, HBD 2, PSA 115.56, QED 0.4
Compound (SMILES): Nc1nonc1-c1nc2cccc(F)c2n1Cc1cccnn1
InChIKey: ONRXHVJHFORDDI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB14
Assay: Inhibition of human KCNK13 transfected in HEK293 cells assessed as reduction in thallium influx incubated for 15 mins in dark by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 311.28, ALogP 1.65, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)NCc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: VYUYSPPENRCFRD-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 425.53, ALogP 5.74, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccn3)nc(N3CCC(C4CCN(CCO)CC4)CC3)nc21
InChIKey: NKDOPEFRNJXAOV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 478.65, ALogP 3.34, HBA 9, HBD 2, PSA 95.23, QED 0.51
Compound (SMILES): CN(C)C1CCN(C(=O)c2cnc3ccc(-c4ccc5oc(N)nc5c4)cn23)CC1
InChIKey: KNWWEXOSAULKHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: PI 3-Kinase HTRF Assay: Briefly, the assay is a time resolved FRET assay that indirectly measures PIP3 product formed by the activity of a PI3-K. The kinase reaction is performed in a microtitre plate (e.g., a 384 well microtitre plate). The total reaction volume is approximately 20 ul per well. In the first step, each well receives 2 ul of test compound in 20% dimethylsulphoxide resulting in a 2% DMSO final concentration. Next, approximately 14.5 ul of a kinase/PIP2 mixture (diluted in 1x reaction buffer) is added per well for a final concentration of 0.25-0.3 ug/ml kinase and 10 uM PIP2. The plate is sealed and incubated for 15 minutes at room temperature. To start the reaction, 3.5 ul of ATP (diluted in 1x reaction buffer) is added per well for a final concentration of 10 uM ATP. The plate is sealed and incubated for 1 hour at room temperature. The reaction is stopped by adding 5 ul of Stop Solution per well and then 5 ul of Detection Mix is added per well. The plate is sealed, incubated for 1 hour at room temperature, and then read on an appropriate plate reader.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 2.89, HBA 7, HBD 1, PSA 92.9, QED 0.56
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(N4CCc5cc(C(=O)O)ccc5C4)cc32)cc1
InChIKey: ZRQWFCKXWSRFQP-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 423.56, ALogP 6.37, HBA 2, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1Oc1ccnc(/C=C/CN(C)C)c1
InChIKey: XALBFMNZSNKUKP-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged EGFR (669 to 1210 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 50 mins in presence of 10 uM of ATP by ADP-glo kinase assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 479.94, ALogP 5.94, HBA 7, HBD 1, PSA 72.4, QED 0.34
Compound (SMILES): C=CCN1C[C@H](OCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: NMGWKXZSQCGGGA-ZWKOTPCHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 423.53, ALogP 1.94, HBA 6, HBD 2, PSA 86.05, QED 0.47
Compound (SMILES): Cc1ccccc1-c1ccc2[nH]nc(CN(C)C)c2c1
InChIKey: WZRONBNNIUTGAV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of human NMT2
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 265.36, ALogP 3.6, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2cc(-c3cn(C(C)(C)C)nc3-c3cccc(O)c3)ccn2)cc1
InChIKey: KZSUQTFUAGZIRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 in presence of ATP
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 535.67, ALogP 4.86, HBA 8, HBD 3, PSA 118.37, QED 0.25
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(-c4ccc5cc(C(=O)O)ccc5n4)cc32)cc1
InChIKey: VERJIHDPKLEMCZ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.52, ALogP 7.02, HBA 2, HBD 1, PSA 50.19, QED 0.39
Compound (SMILES): COc1ccc(COc2ccc(Cn3cnc4cc(C#CC5CCNC5)cnc43)cc2OC)cn1
InChIKey: KXNBFQQSVWHOOC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 469.55, ALogP 3.43, HBA 8, HBD 1, PSA 83.32, QED 0.42
Compound (SMILES): CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: USIILAWARKIXKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3ccc(S(=O)(=O)Nc4cc(F)c(C(=O)O)c(F)c4)cc32)cc1
InChIKey: XNMLARXOAPYIFQ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 485.51, ALogP 5.37, HBA 4, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1cnc2ccc(-c3ccc4oc(N)nc4c3)cn12)C(N)=O
InChIKey: BSQLZYLYNZVTMY-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 115.1 nM (pChEMBL 6.940000057220459)
Descriptors: MW 364.37, ALogP 1.33, HBA 7, HBD 3, PSA 141.54, QED 0.5
Compound (SMILES): NCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1
InChIKey: OVRFOVZVAWIPDE-ZEQRLZLVSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of recombinant human NMT
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 511.75, ALogP 2.24, HBA 6, HBD 6, PSA 159.57, QED 0.13
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)CCc5ccccc5)n4)cc3n2)cnc1OC
InChIKey: MZQJJUWAAPMRER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 509.57, ALogP 4.2, HBA 9, HBD 2, PSA 115.56, QED 0.29
Compound (SMILES): CCC(Oc1cccc(F)c1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: SEMWFTYLEKHOQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 3031 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.4, ALogP 2.01, HBA 7, HBD 1, PSA 80.4, QED 0.87
Compound (SMILES): CCCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccncc2)nc(N2CCN(C)CC2)n1
InChIKey: APQZNYUJNUPOMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 502.45, ALogP 5.38, HBA 8, HBD 1, PSA 79.3, QED 0.42
Compound (SMILES): c1cnc2c(NCC3CNCCS3)nc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: GIJURJWFWCGLHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of his-tagged human recombinant KDR incubated for 60 mins by Z'lyte assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 422.56, ALogP 2.65, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): CCC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: YDDRYYASSGIIFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 464.41, ALogP 3.77, HBA 7, HBD 1, PSA 80.4, QED 0.68
Compound (SMILES): Nc1nc2cc(-c3ccc4ncc(N5C[C@@H]6OCCO[C@@H]6C5)nc4c3)ccc2o1
InChIKey: SPYYQFSRIJDCSR-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-Glo luminescent kinase assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.42, ALogP 2.62, HBA 8, HBD 1, PSA 99.53, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FAPLEVQVYVMRCW-STXQHDJLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 531.66, ALogP 2.6, HBA 6, HBD 6, PSA 159.57, QED 0.2
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3c(Br)cc(S(=O)(=O)Nc4cc(F)c(C(=O)O)c(F)c4)cc32)cc1
InChIKey: RNTFQERHKJQTTL-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 564.4, ALogP 6.14, HBA 4, HBD 2, PSA 92.7, QED 0.39
Compound (SMILES): CN1[C@@H]2C[C@@H]3C[C@H]1C(O3)C2OC(=O)N(c1ccccc1)c1ccccc1
InChIKey: HIPHRNLAXGCCFD-HQPWOFCDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 3.57, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): C=CCN1C[C@H](OCCCN)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: TZDYPFYPZGPSPS-RBUKOAKNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 437.56, ALogP 2.33, HBA 6, HBD 2, PSA 86.05, QED 0.34
Compound (SMILES): OCCN1CCC(C2CCN(c3nc(NCc4ccc(Cl)c(F)c4)c4ncn(C5CCCC5)c4n3)CC2)CC1
InChIKey: CYUDBMRFRZUOTH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 556.13, ALogP 5.27, HBA 8, HBD 2, PSA 82.34, QED 0.39
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4cnn(CCN5CCOCC5)c4)c3c2)cnc1Cl)c1ccccc1
InChIKey: DHYKCYPTCMJMTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.07, ALogP 4.27, HBA 8, HBD 2, PSA 118.03, QED 0.27
Compound (SMILES): Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1C(N)=O
InChIKey: NEBJGJOGYMUDIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 286.72, ALogP 2.46, HBA 4, HBD 1, PSA 73.28, QED 0.79
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(OC4COC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: IOGULZVZXCDUKD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 = 168.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 709.81, ALogP 4.7, HBA 11, HBD 5, PSA 194.95, QED 0.08
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2[nH]c(=O)n3C(C)C)cc1
InChIKey: PNROCVKVRSRTPH-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of full-length recombinant human PDE3A using [3H]-cGMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.48, ALogP 1.11, HBA 9, HBD 4, PSA 128.53, QED 0.39
Compound (SMILES): Cc1nn2c(-c3ccccc3)ccnc2c1/C(N)=N/O
InChIKey: BUWKEFCPLBPYPS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant full-length C-terminal His tagged-CK2 alpha expressed in Escherichia coli using tetra-methylbenzidine as substrate in presence of ATP by ELISA analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 267.29, ALogP 1.8, HBA 5, HBD 2, PSA 88.8, QED 0.32
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(OC(C)C)cc5)n4)cc3n2)cnc1OC
InChIKey: UHAHZARPMJULFU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 539.6, ALogP 4.66, HBA 10, HBD 2, PSA 124.79, QED 0.26
Compound (SMILES): CC1(C)CC=C(c2ccc(N3CCOCC3)cc2)c2cc(NC(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: KSGXWZGQGXAWJM-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 497.6, ALogP 5.98, HBA 4, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)CCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: BJOTWYIONLTUSR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 680.77, ALogP 3.59, HBA 11, HBD 5, PSA 188.96, QED 0.12
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccccc5)n4)cc3n2)cnc1OC
InChIKey: PMIQEXSRKJZAEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 481.52, ALogP 3.88, HBA 9, HBD 2, PSA 115.56, QED 0.34
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)C5CCCCC5)n4)cc3n2)cnc1OC
InChIKey: VLPZJYALZYAJMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 487.56, ALogP 4.14, HBA 9, HBD 2, PSA 115.56, QED 0.38
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(Cn5cnc(C)c5)n4)cc3n2)cnc1OC
InChIKey: RWYIHTNRCHCINH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.48, ALogP 3.5, HBA 10, HBD 1, PSA 104.28, QED 0.41
Compound (SMILES): Clc1cc(-c2cc3nccnc3c(NC[C@@H]3CNCCO3)n2)ccc1N1CCOCC1
InChIKey: XEJOYWXISYDXMO-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of his-tagged human recombinant KDR incubated for 60 mins by Z'lyte assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 440.94, ALogP 2.58, HBA 8, HBD 2, PSA 84.43, QED 0.63
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccccn5)n4)cc3n2)cnc1OC
InChIKey: QTNVQQAVPFTMLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 482.5, ALogP 3.27, HBA 10, HBD 2, PSA 128.45, QED 0.34
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3c(Br)cc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: OKAHMMJBDHAWJQ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 528.42, ALogP 5.86, HBA 4, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): Nc1c(NC(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)ccc(F)c1F
InChIKey: JDTZHUZPXHQHDW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by spectrophotometer based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 631.64, ALogP 3.97, HBA 10, HBD 4, PSA 159.86, QED 0.22
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4ccccn4)cc3n2)cnc1OC
InChIKey: BLFHBZZOKOBYDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.Cl
InChIKey: GONUDELWGXHOFD-OEQHGMQKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.68, ALogP 1.55, HBA 6, HBD 6, PSA 145.58, QED 0.14
Compound (SMILES): Cc1nn(C)c(C)c1Cc1nnc(-c2sc3ccccc3c2NC2CCNCC2)o1
InChIKey: ZUKNBZPXSLZPIG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human NMT assessed as inhibition constant
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 422.56, ALogP 4.06, HBA 8, HBD 2, PSA 80.8, QED 0.5
Compound (SMILES): CCC(Oc1cc(Cl)ccc1Cl)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: IGMNWVAHYACLEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
InChIKey: GUZVWUNPFOZNRE-FWOASIKKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using Boc-Lys (acetyl)-AMC as substrate incubated for 1 hr followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 594.76, ALogP 1.4, HBA 7, HBD 6, PSA 165.89, QED 0.13
Compound (SMILES): Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1C(N)=O
InChIKey: OGJHYZPOJBSQJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant full-length PIM1 expressed in baculovirus infected Sf9 cells using S6K as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.17, ALogP 2.57, HBA 4, HBD 1, PSA 73.28, QED 0.78
Compound (SMILES): CCC(Oc1cccc(Cl)c1Cl)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIKey: ONPULWXCGHHFCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 473.41, ALogP 5.2, HBA 7, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): CCC(Oc1cc(Cl)ccc1F)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: WYUFNZWNEWDSLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 380.86, ALogP 2.53, HBA 7, HBD 1, PSA 80.4, QED 0.85
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5cccc(F)c5)n4)cc3n2)cnc1OC
InChIKey: PRXYMLOSAFSKGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 499.51, ALogP 4.02, HBA 9, HBD 2, PSA 115.56, QED 0.33
Compound (SMILES): Cc1nc(-c2c(C)nn3c(-c4ccccc4)ccnc23)no1
InChIKey: FYTKRHWUZSNWFH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human recombinant full-length C-terminal His tagged-CK2 alpha expressed in Escherichia coli using tetra-methylbenzidine as substrate in presence of ATP by ELISA analysis
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 291.31, ALogP 3.06, HBA 6, HBD 0, PSA 69.11, QED 0.57
Compound (SMILES): CN1CCCC(OC(=O)N(c2ccccc2)c2ccccc2)C1
InChIKey: ZDYWHUBLLDNCHL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 90 mins by competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 310.4, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: HJGHWKJMGWNFPU-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 449.53, ALogP 5.1, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CC(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: CPQXTCRENIMNFB-IBGZPJMESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of his-tagged human recombinant KDR incubated for 60 mins by Z'lyte assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.55, ALogP 2.96, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): C=CCN1C[C@H](OCCCNC(=O)c2ccc(-c3ccsc3)cc2)C[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: OYQMOAPXBDHMCQ-URLMMPGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human D3 receptor expressed in HEK cells measured after 60 mins by gamma counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 623.79, ALogP 5.53, HBA 7, HBD 2, PSA 89.13, QED 0.15
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2F)CC1
InChIKey: URWLZYRKQMJGBE-KRWDZBQOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of his-tagged human recombinant KDR incubated for 60 mins by Z'lyte assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 501.59, ALogP 1.31, HBA 9, HBD 2, PSA 112.58, QED 0.52
Compound (SMILES): CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccncc2)nc(N2CCN(C)CC2)n1
InChIKey: CYTWSFCTEHSEGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by Microbeta plate reader based analysis
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 474.4, ALogP 4.6, HBA 8, HBD 1, PSA 79.3, QED 0.53
Compound (SMILES): COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(OC(F)(F)F)cc5)n4)cc3n2)cnc1OC
InChIKey: BUOSMKAGFRTJKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K gamma (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 565.51, ALogP 4.78, HBA 10, HBD 2, PSA 124.79, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(Cc6ccc(O)cc6)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
InChIKey: SRAYQUUCUNTLFF-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of wild-type AKT3 (unknown origin) by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 652.76, ALogP 6, HBA 7, HBD 4, PSA 136.11, QED 0.14
Compound (SMILES): Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(Cc6ccc(O)cc6)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: ODFJPVMGPACUDU-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of wild-type AKT3 (unknown origin) by HTRF KinEASE assay
Measurement: IC50 = 17701 nM (pChEMBL 4.75)
Descriptors: MW 598.71, ALogP 5.46, HBA 7, HBD 4, PSA 133.03, QED 0.18
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(Cc6ccc(O)cc6)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: BJINZMVRKXXYRP-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of wild-type AKT3 (unknown origin) by HTRF KinEASE assay
Measurement: IC50 = 1277 nM (pChEMBL 5.889999866485596)
Descriptors: MW 652.76, ALogP 6, HBA 7, HBD 4, PSA 136.11, QED 0.14
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccc(N)cc54)CC3)cc2)[nH]c1=O
InChIKey: ZBQSGVUVJAZACV-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of wild-type AKT3 (unknown origin) by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.61, ALogP 4.47, HBA 6, HBD 3, PSA 112.8, QED 0.3
Compound (SMILES): Cc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccc(N)cc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O
InChIKey: ZAWIDCUNRSFLTI-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of wild-type AKT3 (unknown origin) by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.61, ALogP 4.47, HBA 6, HBD 3, PSA 112.8, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(CC(C)C)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
InChIKey: HTZVOIADAWWXBT-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of wild-type AKT3 (unknown origin) by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 602.74, ALogP 5.91, HBA 6, HBD 3, PSA 115.88, QED 0.18
Compound (SMILES): CC(C)Cc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccc(N)cc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O
InChIKey: OEOGNHHFVJPDRG-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of wild-type AKT3 (unknown origin) by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 548.69, ALogP 5.36, HBA 6, HBD 3, PSA 112.8, QED 0.24
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5[nH]c(=O)c(CC(C)C)nc5-c5ccccc5)cc4)CC3)c2c1
InChIKey: CNDUFZZEFPZYCZ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of wild-type AKT3 (unknown origin) by HTRF KinEASE assay
Measurement: IC50 = 16316 nM (pChEMBL 4.789999961853027)
Descriptors: MW 602.74, ALogP 5.91, HBA 6, HBD 3, PSA 115.88, QED 0.18
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccc(N)cc54)CC3)cc2)[nH]c1=O
InChIKey: SYNKBAFMOVTYRH-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of wild-type AKT3 (unknown origin) by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 548.69, ALogP 5.36, HBA 6, HBD 3, PSA 112.8, QED 0.24
Compound (SMILES): Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(Cc6ccc(O)cc6)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
InChIKey: ZBSGZUAZBAPAGU-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of wild-type AKT3 (unknown origin) by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 598.71, ALogP 5.46, HBA 7, HBD 4, PSA 133.03, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
InChIKey: MWKSRKSEWLRPBL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 162.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): O=C(c1nnc(NC2CCCC2)c2cc(Cl)c(Cl)cc12)N1CCC(O)CC1
InChIKey: NGGSLWXNDXYNJL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human Adenosine receptor A1 assessed as inhibition constant
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 409.32, ALogP 3.89, HBA 5, HBD 2, PSA 78.35, QED 0.8
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3nccs3)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: NCPQJZBOWARLET-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucose uptake by measuring decrease in ATP production preincubated for 20 mins followed by glucose addition and measured after 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 518.52, ALogP 6.05, HBA 7, HBD 1, PSA 96.49, QED 0.31
Compound (SMILES): Nc1nccn2c1c(-c1cc3cccc(Cl)c3[nH]1)nc2[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: UXCAKZGNKOZXBM-HAQNSBGRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.88, ALogP 4.47, HBA 5, HBD 3, PSA 109.3, QED 0.46
Compound (SMILES): COc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)cc(C(N)=O)nc2c1
InChIKey: KWLIZVFJACMHTN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 508.46, ALogP 4.04, HBA 7, HBD 2, PSA 135.92, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1
InChIKey: OKRSTOXCKFVCIA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucose uptake by measuring decrease in ATP production preincubated for 20 mins followed by glucose addition and measured after 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 498.4, ALogP 2.96, HBA 8, HBD 2, PSA 152.47, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1cccc(OC(F)(F)F)c1
InChIKey: PMSUOYWZVNFOPV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucose uptake by measuring decrease in ATP production preincubated for 20 mins followed by glucose addition and measured after 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 555.41, ALogP 5.2, HBA 6, HBD 2, PSA 112.13, QED 0.32
Compound (SMILES): Cc1nn(Cc2ccc(C#N)cc2)cc1NC(=O)c1cc(C(N)=O)nc2cc(F)ccc12
InChIKey: PQXLHNMQCBOGJS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucose uptake by measuring decrease in ATP production preincubated for 20 mins followed by glucose addition and measured after 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.43, ALogP 3.15, HBA 6, HBD 2, PSA 126.69, QED 0.5
Compound (SMILES): Cc1c(NC(=O)c2cc(C(=O)N3CC(O)C3)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: VGXYYICRWADDHP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucose uptake by measuring decrease in ATP production preincubated for 20 mins followed by glucose addition and measured after 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 552.49, ALogP 3.89, HBA 7, HBD 2, PSA 124.14, QED 0.36