lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIKey: OFLIERYFTMBNIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length carbonic anhydrase-1 in human erythrocytes
Measurement: IC50 = 197.64 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.41, ALogP 1.46, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cccc3ccccc23)cc1
InChIKey: VXZRQQMOCBAJCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.45, ALogP 2.82, HBA 3, HBD 2, PSA 72.19, QED 0.68
Compound (SMILES): N#CCCN[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: HFCJAKGWADMYJC-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 309.38, ALogP 2.29, HBA 6, HBD 2, PSA 95.21, QED 0.72
Compound (SMILES): CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1
InChIKey: AATBKSLPLAFVJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 334.41, ALogP 1.08, HBA 6, HBD 1, PSA 96.77, QED 0.76
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
InChIKey: COGIAVJREKAVDL-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 309.33, ALogP 1.38, HBA 6, HBD 1, PSA 103.49, QED 0.77
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey: DJNZZLZKAXGMMC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human N-terminal hexaHis-tagged BRD4 expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 543.62, ALogP 3.41, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CC(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: HCNHNBLSNVSJTJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 214.26, ALogP 3.25, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1
InChIKey: PVTFEAGMCGMRRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.32, ALogP 3.42, HBA 7, HBD 2, PSA 92.27, QED 0.62
Compound (SMILES): CNc1nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1
InChIKey: JXPKVUBSJSCTLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 492.55, ALogP 2.22, HBA 8, HBD 2, PSA 89.52, QED 0.63
Compound (SMILES): Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O
InChIKey: YMTYZTXUZLQUSF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 1382 nM (pChEMBL 5.860000133514404)
Descriptors: MW 256.35, ALogP 4.04, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1
InChIKey: XGTBIGDWHOVXDS-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 536.66, ALogP 2.26, HBA 9, HBD 2, PSA 136.25, QED 0.47
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
InChIKey: VUQJMYORHRVTLM-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 469.61, ALogP 3.15, HBA 8, HBD 2, PSA 100.35, QED 0.59
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: GKDIRDHQIHCEGG-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 510.66, ALogP 3.29, HBA 8, HBD 2, PSA 109.22, QED 0.52
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@](C)(O)CC3)n2)CC1
InChIKey: GZFOTMBQLVXWAV-HMRCJKRNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 483.64, ALogP 3.54, HBA 8, HBD 2, PSA 100.35, QED 0.57
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: IDYCTSRIESQCJY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 639.33, ALogP 10.87, HBA 4, HBD 3, PSA 66.05, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: JIONKALOKBZGKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 598.19, ALogP 7.26, HBA 5, HBD 4, PSA 95.15, QED 0.13
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: YDQYIAXXCQRXAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 612.22, ALogP 7.65, HBA 5, HBD 4, PSA 95.15, QED 0.12
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: XWGBBESHNNQHBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 640.27, ALogP 8.43, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: KNXIYURWALEHNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 555.17, ALogP 8.53, HBA 4, HBD 3, PSA 66.05, QED 0.16
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: XXELTVDCSCBVQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 626.25, ALogP 8.04, HBA 5, HBD 4, PSA 95.15, QED 0.11
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: PNWRLRLEZRJJMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 640.27, ALogP 8.43, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: LLTBLDGGEZETHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 7.39 nM (pChEMBL 8.130000114440918)
Descriptors: MW 668.33, ALogP 9.21, HBA 5, HBD 4, PSA 95.15, QED 0.08
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: YJNLZKNMMIUXMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 569.19, ALogP 8.92, HBA 4, HBD 3, PSA 66.05, QED 0.15
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 bromodomain 2 by isothermal titration calorimetry
Measurement: Kd = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 370.41, ALogP 2.6, HBA 6, HBD 2, PSA 93.67, QED 0.69
Compound (SMILES): CN(C)CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: XCWUPAKUQSCUGQ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 518.57, ALogP 2.15, HBA 11, HBD 0, PSA 93.9, QED 0.39
Compound (SMILES): Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: CYPHXCMPISHSDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 2.82, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: BSMCSGLJFKNIIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 640.27, ALogP 8.43, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: DQMOTIONARYROG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 7.91 nM (pChEMBL 8.100000381469727)
Descriptors: MW 654.3, ALogP 8.82, HBA 5, HBD 4, PSA 95.15, QED 0.09
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: KQNPMYBXIHYXNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 682.35, ALogP 9.6, HBA 5, HBD 4, PSA 95.15, QED 0.08
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: FDKHDUKBGKXSDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 583.22, ALogP 9.31, HBA 4, HBD 3, PSA 66.05, QED 0.14
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: PPNZONQLHPXNIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 597.25, ALogP 9.7, HBA 4, HBD 3, PSA 66.05, QED 0.13
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: XIFDKURJIBPHLZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 611.27, ALogP 10.09, HBA 4, HBD 3, PSA 66.05, QED 0.12
Compound (SMILES): CN1CCN(c2nc3c(c(N4CCSCC4)n2)CCNCC3)CC1.Cl
InChIKey: XZMJUEBEHUZKPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2A receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.52, ALogP 0.47, HBA 7, HBD 1, PSA 47.53, QED 0.83
Compound (SMILES): CN1CCN(c2nc3c(c(Nc4ccc(F)cc4)n2)CCNCC3)CC1.Cl
InChIKey: TZNYVZOPRMBWFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2A receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.45, ALogP 1.8, HBA 6, HBD 2, PSA 56.32, QED 0.87
Compound (SMILES): Cl.c1ccc(Cc2nc3c(c(Nc4ccccc4)n2)CCNCC3)cc1
InChIKey: IOZJZCVAWDDUQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5HT-7 receptor expressed in CHOK1 cell membranes after 120 mins
Measurement: IC50 = 1564 nM (pChEMBL 5.809999942779541)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): Cl.Fc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: RSGCACAPJKNVTM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from dopamine D2L receptor (unknown origin) after 60 mins
Measurement: IC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 348.43, ALogP 3.64, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): Cl.Clc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: QWIMGYUZKNAMQK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.88, ALogP 4.15, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1.Cl
InChIKey: NFVRIUBTRSCFPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from dopamine D2L receptor (unknown origin) after 60 mins
Measurement: IC50 = 162.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 360.46, ALogP 3.51, HBA 5, HBD 2, PSA 59.07, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1OC
InChIKey: WEHPOCNINSGWET-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta in HEK293 cells assessed as TNF-induced NFkappaB activation incubated for 3 hrs prior to TNF induction measured after 5 hrs by bright-glo luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 321.4, ALogP 3.58, HBA 6, HBD 1, PSA 70.78, QED 0.85
Compound (SMILES): COc1cccc(COC(=O)c2c(-c3ccc(OC)c(OC)c3)csc2N)c1
InChIKey: KUYKGKWALOSLME-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta in HEK293 cells assessed as TNF-induced NFkappaB activation incubated for 3 hrs prior to TNF induction measured after 5 hrs by bright-glo luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 399.47, ALogP 4.38, HBA 7, HBD 1, PSA 80.01, QED 0.59
Compound (SMILES): CCOC(=O)c1c(-c2ccc(N(C)C)cc2)csc1N
InChIKey: YAZWNGDLKIJVLM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta (unknown origin) using CREBtide as substrate incubated for 1 hr measured every 2.5 mins by ADP Quest assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.39, ALogP 3.24, HBA 5, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CCOC(=O)c1c(-c2ccc3c(c2)OCO3)csc1N
InChIKey: WVUMZXGXSXTSDX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta in HEK293 cells assessed as TNF-induced NFkappaB activation incubated for 3 hrs prior to TNF induction measured after 5 hrs by bright-glo luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 291.33, ALogP 2.9, HBA 6, HBD 1, PSA 70.78, QED 0.88
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant VHR (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 294) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrometric analysis
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): O=C(NC1CCCCC1)C(Cc1ccccc1)n1c(=O)[nH]c2cc(Cl)ccc21
InChIKey: PYBNFOLOUUXRTM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antagonist activity at MDM2 (unknown origin)-p53 complex assessed as release of p53 by NMR spectroscopic analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.91, ALogP 4.22, HBA 3, HBD 2, PSA 66.89, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC)c(OS(=O)(=O)[O-])cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: HFRQXCHDKWDRKU-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of wild type recombinant human thrombin expressed in BHK cells using S2238 as substrate after overnight incubation at 25 degC
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 826.78, ALogP 7.13, HBA 17, HBD 1, PSA 228.07, QED 0.05
Compound (SMILES): O=C1OCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc21
InChIKey: HSTJKFDGUZMVEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 308.25, ALogP 3.95, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](N2CNc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YGWIAZMCWHFUNU-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine receptor 2A expressed in HEK293 cells after 90 mins
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 501.54, ALogP -0.5, HBA 11, HBD 7, PSA 195.19, QED 0.22
Compound (SMILES): C[C@H](NC[C@H](O)CP(=O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1.Cl
InChIKey: ZQCFHOVIXCJPLE-LINSIKMZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 520.2 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.31, ALogP 4.86, HBA 3, HBD 3, PSA 69.56, QED 0.54
Compound (SMILES): O=c1c2ccccc2sn1CCc1ccccc1
InChIKey: VUMUTUGUKRGYGW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL C201A mutant expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 242.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 255.34, ALogP 3.31, HBA 3, HBD 0, PSA 22, QED 0.7
Compound (SMILES): O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: SYCKPHBALHXMIR-ZROIWOOFSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 by Ca+2 release assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 342.35, ALogP 3.42, HBA 4, HBD 2, PSA 78.76, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: OVNIVCKVZJXFDK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.3, ALogP 2.75, HBA 5, HBD 2, PSA 105.84, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: YMINVJCQMHQVBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 373.75, ALogP 3.41, HBA 5, HBD 2, PSA 105.84, QED 0.73
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1
InChIKey: YEAMBSPSKUHTDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 457.06, ALogP 4.81, HBA 4, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: TZKQFDIFVZAYER-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12
InChIKey: NFUILGBRJQDWLM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1OC
InChIKey: YXPZMXSVNGLVQP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 448.23, ALogP 3.52, HBA 6, HBD 2, PSA 115.07, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(Cl)c1
InChIKey: OHKLHXMRSPNFAH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.64, ALogP 4.17, HBA 5, HBD 2, PSA 105.84, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cn1
InChIKey: FFRLOXKAKNBOMY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.19, ALogP 2.91, HBA 6, HBD 2, PSA 118.73, QED 0.67
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of methylstat acid
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1Cl
InChIKey: SEERTRJTWMFXIC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2Cc3ccc4ccccc4c3C2=O)CC1
InChIKey: YIIWKHZEONNJTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5-HT2B receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 443.59, ALogP 4.8, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2Cc3c(Cl)nc4ccccc4c3C2=O)CC1
InChIKey: UPKRQORUWZHUIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5-HT2B receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 479.02, ALogP 4.85, HBA 5, HBD 0, PSA 48.91, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: CUKWUWBLQQDQAC-VEQWQPCFSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 970.1, ALogP -2.33, HBA 13, HBD 14, PSA 406.34, QED 0.03
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)cc1
InChIKey: KIUXCHKRJQPHFK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: CKKUHARWBUXFAW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1
InChIKey: AGVJTKJACRWQPP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 6782 nM (pChEMBL 5.170000076293945)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: IOJVCHVCXVTROS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 4654 nM (pChEMBL 5.329999923706055)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): Clc1cc(Cl)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: FFJGYBJUQCZAAY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Brc1cc(Br)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: QDNBLKZVYODRLC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4cn[nH]c4c3)n2)cc1Cl
InChIKey: DKKAPUBGRWMMGK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: GIQDYWGEMOCDSN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 438.2, ALogP 5.4, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIKey: OFLIERYFTMBNIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to NT-647 labeled PLK1 polo-box domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) by microscale thermophoresis based fluorescence assay
Measurement: Kd = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 335.41, ALogP 1.46, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cccc3ccccc23)cc1
InChIKey: VXZRQQMOCBAJCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 340.45, ALogP 2.82, HBA 3, HBD 2, PSA 72.19, QED 0.68
Compound (SMILES): N#CCCN[C@H]1CC[C@H](n2nnc3cnc4[nH]ccc4c32)CC1
InChIKey: HFCJAKGWADMYJC-HAQNSBGRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 309.38, ALogP 2.29, HBA 6, HBD 2, PSA 95.21, QED 0.72
Compound (SMILES): CC1(n2nnc3cnc4[nH]ccc4c32)CCN(S(C)(=O)=O)CC1
InChIKey: AATBKSLPLAFVJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.41, ALogP 1.08, HBA 6, HBD 1, PSA 96.77, QED 0.76
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
InChIKey: COGIAVJREKAVDL-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 309.33, ALogP 1.38, HBA 6, HBD 1, PSA 103.49, QED 0.77
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey: DJNZZLZKAXGMMC-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to recombinant human N-terminal hexaHis-tagged BRDT expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 543.62, ALogP 3.41, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CC(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: HCNHNBLSNVSJTJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in human HeLa cells assessed as transcriptional activation measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.26, ALogP 3.25, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1
InChIKey: PVTFEAGMCGMRRS-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.32, ALogP 3.42, HBA 7, HBD 2, PSA 92.27, QED 0.62
Compound (SMILES): CNc1nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1
InChIKey: JXPKVUBSJSCTLI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 492.55, ALogP 2.22, HBA 8, HBD 2, PSA 89.52, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 370.41, ALogP 2.6, HBA 6, HBD 2, PSA 93.67, QED 0.69
Compound (SMILES): CN(C)CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: XCWUPAKUQSCUGQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 518.57, ALogP 2.15, HBA 11, HBD 0, PSA 93.9, QED 0.39
Compound (SMILES): Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: CYPHXCMPISHSDL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as reduction in NAD level after 48 hrs by mass spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.45, ALogP 2.82, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): Cl.c1ccc(Cc2nc3c(c(Nc4ccccc4)n2)CCNCC3)cc1
InChIKey: IOZJZCVAWDDUQC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): Cl.Fc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: RSGCACAPJKNVTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2A receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.43, ALogP 3.64, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): Cl.Clc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: QWIMGYUZKNAMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement from [3H]8-OH-DPAT from human recombinant 5HT-1A receptor expressed in HEK293 cells after 120 mins
Measurement: IC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 364.88, ALogP 4.15, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1.Cl
InChIKey: NFVRIUBTRSCFPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 360.46, ALogP 3.51, HBA 5, HBD 2, PSA 59.07, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1OC
InChIKey: WEHPOCNINSGWET-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Luminescence-Based Kinase Assay: IC50 values were determined using an in vitro luminescence-based kinase assay against aPKCζ to elucidate a pharmacophore. The IC50 values determined for isopropyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (also referred to as PKCl-diMeO, PKCζl-diMeO, or PKCzl3), and compounds described herein and illustrated in FIGS. 1, 3, and 7 are described in Table 1. The IC50 values were determined using an ADP Quest assay with 500 ng/ml aPKCζ, 10 μM CREBtide, and 10 μM ATP. In PKCζ kinase activity assays using 30 μM of candidate compound, PKCl-diMeO and the compounds illustrated in FIG. 7 resulted in a 55-100% inhibition in kinase activity.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 321.4, ALogP 3.58, HBA 6, HBD 1, PSA 70.78, QED 0.85
Compound (SMILES): COc1cccc(COC(=O)c2c(-c3ccc(OC)c(OC)c3)csc2N)c1
InChIKey: KUYKGKWALOSLME-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Luminescence-Based Kinase Assay: IC50 values were determined using an in vitro luminescence-based kinase assay against aPKCζ to elucidate a pharmacophore. The IC50 values determined for isopropyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate (also referred to as PKCl-diMeO, PKCζl-diMeO, or PKCzl3), and compounds described herein and illustrated in FIGS. 1, 3, and 7 are described in Table 1. The IC50 values were determined using an ADP Quest assay with 500 ng/ml aPKCζ, 10 μM CREBtide, and 10 μM ATP. In PKCζ kinase activity assays using 30 μM of candidate compound, PKCl-diMeO and the compounds illustrated in FIG. 7 resulted in a 55-100% inhibition in kinase activity.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.47, ALogP 4.38, HBA 7, HBD 1, PSA 80.01, QED 0.59
Compound (SMILES): CCOC(=O)c1c(-c2ccc(N(C)C)cc2)csc1N
InChIKey: YAZWNGDLKIJVLM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta in HEK293 cells assessed as TNF-induced NFkappaB activation incubated for 3 hrs prior to TNF induction measured after 5 hrs by bright-glo luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 290.39, ALogP 3.24, HBA 5, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase mu (SINGLE PROTEIN), Homo sapiens
UniProt: P28827
Assay: Inhibition of recombinant PTPmu (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Competitive inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by Dixon plot analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): O=C(NC1CCCCC1)C(Cc1ccccc1)n1c(=O)[nH]c2cc(Cl)ccc21
InChIKey: PYBNFOLOUUXRTM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) expressed in Escherichia coli BL21(DE3)
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 397.91, ALogP 4.22, HBA 3, HBD 2, PSA 66.89, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC)c(OS(=O)(=O)[O-])cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: HFRQXCHDKWDRKU-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of full-length human factor-11a-mediated S-2366 hydrolysis preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 826.78, ALogP 7.13, HBA 17, HBD 1, PSA 228.07, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](N2CNc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YGWIAZMCWHFUNU-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine receptor 2A expressed in HEK293 cells after 90 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 501.54, ALogP -0.5, HBA 11, HBD 7, PSA 195.19, QED 0.22
Compound (SMILES): O=c1c2ccccc2sn1CCc1ccccc1
InChIKey: VUMUTUGUKRGYGW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]anandamide as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 255.34, ALogP 3.31, HBA 3, HBD 0, PSA 22, QED 0.7
Compound (SMILES): O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: SYCKPHBALHXMIR-ZROIWOOFSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 5234.8 nM (pChEMBL 5.28000020980835)
Descriptors: MW 342.35, ALogP 3.42, HBA 4, HBD 2, PSA 78.76, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: OVNIVCKVZJXFDK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.3, ALogP 2.75, HBA 5, HBD 2, PSA 105.84, QED 0.76
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1
InChIKey: YEAMBSPSKUHTDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35 expressed in CHO cells after 90 mins by beta-arrestin recruitment assay
Measurement: EC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.06, ALogP 4.81, HBA 4, HBD 2, PSA 96.61, QED 0.59