lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1
InChIKey: WYSQFPDONBSMIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.4, ALogP 3.5, HBA 5, HBD 1, PSA 76.13, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(-n3cccn3)cc2)s1
InChIKey: QLEVPCMTGKFOAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.37, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2ccc(C(C)=O)cc2)s1
InChIKey: OZUSDWCWJBOURA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 274.35, ALogP 3.28, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: GOGGLHLMEJTXOK-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 408.51, ALogP 2, HBA 6, HBD 2, PSA 122.46, QED 0.8
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIKey: QYQCPRXWGNJKFL-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 426.5, ALogP 2.14, HBA 6, HBD 2, PSA 122.46, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIKey: YLEDQBBRVSCHOM-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 476.5, ALogP 3.02, HBA 6, HBD 2, PSA 122.46, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(-n2cccn2)cc1
InChIKey: CKUSCWLPGIBNJZ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 396.48, ALogP 2.79, HBA 6, HBD 2, PSA 106.14, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)Nc1nc2ccc(-c3cnc(N)c(C(F)(F)F)c3)cc2s1
InChIKey: BUYUSMTYAYHWLC-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant GST-tagged PI3K p110gamma by KinaseGlo assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.45, ALogP 3.44, HBA 6, HBD 3, PSA 127.23, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)no1
InChIKey: QZJWXISXKGWWBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 481.53, ALogP 3.11, HBA 8, HBD 3, PSA 143.29, QED 0.47
Compound (SMILES): Cc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIKey: UGXHPLJCSWLUIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.55, ALogP 3.51, HBA 7, HBD 2, PSA 114.46, QED 0.64
Compound (SMILES): CC(=O)c1ccc(-c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C)cc1
InChIKey: IUPXLLWDLOWEBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins by scintillation proximity assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 402.52, ALogP 3.75, HBA 5, HBD 3, PSA 100.19, QED 0.64
Compound (SMILES): CCn1nnc(CCNC(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)n1
InChIKey: WBQNJPBYOGNEQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 453.53, ALogP 2.03, HBA 9, HBD 2, PSA 131.76, QED 0.56
Compound (SMILES): COc1ccccc1/C=C/c1ccc(SC)cc1
InChIKey: XXFATDVGBODBIF-JXMROGBWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant CYP1B1 (unknown origin) expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by Lineweaver-Burk plot analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 256.37, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1cccc(/C=C/c2ccc(SC)cc2)c1
InChIKey: JTXKNDUHHPCMOX-VOTSOKGWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 256.37, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1ccc(/C=C/c2ccc(SC)cc2)cc1
InChIKey: IMVIEOQAHQYFHO-ONEGZZNKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 256.37, ALogP 4.59, HBA 2, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): COc1cccc(/C=C/c2ccc(SC)cc2)c1OC
InChIKey: RZSNGJCRQYZADQ-JXMROGBWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.4, ALogP 4.6, HBA 3, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2ccc(SC)cc2)c(OC)c1
InChIKey: SHXSOEOUJIGBKF-QPJJXVBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 286.4, ALogP 4.6, HBA 3, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): COc1ccc(OC)c(/C=C/c2ccc(SC)cc2)c1
InChIKey: QGHWGMTYOWUALR-QPJJXVBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.4, ALogP 4.6, HBA 3, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): COc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1
InChIKey: JTIBLQQIMZLSDG-SNAWJCMRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.4, ALogP 4.6, HBA 3, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2ccc(SC)cc2)c(OC)c1OC
InChIKey: KWNLJTCSUYYMAB-VMPITWQZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.42, ALogP 4.6, HBA 4, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/c1ccc(SC)cc1
InChIKey: DORXQBONJLBEDF-VMPITWQZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.42, ALogP 4.6, HBA 4, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): COc1cc(OC)c(/C=C/c2ccc(SC)cc2)c(OC)c1
InChIKey: DJYDKBJJZKBFLB-JXMROGBWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 316.42, ALogP 4.6, HBA 4, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): CSc1ccc(/C=C/c2ccccc2Cl)cc1
InChIKey: SJHQDZJOSGZGGT-RMKNXTFCSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 260.79, ALogP 5.23, HBA 1, HBD 0, PSA 0, QED 0.54
Compound (SMILES): COc1cccc(-n2cnc3sc4c(c3c2=O)CCCC4)c1
InChIKey: IEUWVPDNWQUZLW-UHFFFAOYSA-N
Target: Intracellular chorismate mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIC1
Assay: Inhibition of Mycobacterium tuberculosis chorismate mutase using chorismate substrate in dose response study by spectrophotometry
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.39, ALogP 3.33, HBA 5, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(sc3ncn(-c4cccc(C=O)c4)c(=O)c23)C1
InChIKey: QXKBINIHWUVADL-UHFFFAOYSA-N
Target: Intracellular chorismate mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIC1
Assay: Inhibition of Mycobacterium tuberculosis chorismate mutase using chorismate substrate in dose response study by spectrophotometry
Measurement: IC50 = 23880 nM (pChEMBL 4.619999885559082)
Descriptors: MW 411.48, ALogP 3.55, HBA 7, HBD 0, PSA 81.5, QED 0.6
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)NCc3cccc(F)c3F)c2)cn1
InChIKey: IIDOHMDZNWCTPR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.34, ALogP 2.27, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)NCc3ccc(F)cc3F)c2)cn1
InChIKey: RSSGAASKVVTZGX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 343.34, ALogP 2.27, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)NCc3cc(F)ccc3F)c2)cn1
InChIKey: SOTZRVONPWMIOA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 343.34, ALogP 2.27, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)NCc3cc(F)cc(F)c3)c2)cn1
InChIKey: JYQGBZGHUKXRAT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 343.34, ALogP 2.27, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)NCc3ccc(F)c(F)c3)c2)cn1
InChIKey: TZZQTSKYERXRJO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 343.34, ALogP 2.27, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)NCc3c(F)cccc3Cl)c2)cn1
InChIKey: DCVACXYSTGCSNN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.79, ALogP 2.79, HBA 5, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)NCc3c(F)ccc(Cl)c3F)c2)cn1
InChIKey: UFPXXTJUQGOMCT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 377.78, ALogP 2.93, HBA 5, HBD 2, PSA 85.83, QED 0.68
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)NCc3c(F)ccc(F)c3Cl)c2)cn1
InChIKey: UDZPKJGSUGBHMY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 377.78, ALogP 2.93, HBA 5, HBD 2, PSA 85.83, QED 0.68
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)NCc3c(F)ccc(Cl)c3Cl)c2)cn1
InChIKey: DRASYDDXQVRMQD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 394.24, ALogP 3.44, HBA 5, HBD 2, PSA 85.83, QED 0.66
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@H]3[C@H](O)C[C@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O)C[C@@]5(O)C=C4)O[C@@H]3C)O[C@H]2C)C=CC1=O
InChIKey: WMKADRZYNROIIJ-AZTVFSFNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 710.73, ALogP 1.59, HBA 14, HBD 5, PSA 215.58, QED 0.29
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1ccc(O)c2nc3cccc(O)c3nc12
InChIKey: KKTBUJKAFHLZPF-XNTDXEJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 10 mins before acetylthiocholine iodide substrate addition
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 348.45, ALogP 5.43, HBA 4, HBD 2, PSA 66.24, QED 0.48
Compound (SMILES): CC(=O)Oc1cccc2nc3c(OC(C)=O)ccc(C/C=C(\C)CCC=C(C)C)c3nc12
InChIKey: PCGWNGWRZPYWHR-SFQUDFHCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 10 mins before acetylthiocholine iodide substrate addition
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.52, ALogP 5.87, HBA 6, HBD 0, PSA 78.38, QED 0.2
Compound (SMILES): Oc1cccc2nc3c(O)cccc3nc12
InChIKey: JOXNFMAXWAPITK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 10 mins before acetylthiocholine iodide substrate addition
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 212.21, ALogP 2.19, HBA 4, HBD 2, PSA 66.24, QED 0.56
Compound (SMILES): Oc1ccc2nc3ccccc3nc2c1
InChIKey: RETSEGNZNUBJRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 10 mins before acetylthiocholine iodide substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 196.21, ALogP 2.49, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): CC(C)=CCc1cccc2nc3cccc(C(=O)O)c3nc12
InChIKey: WLQXISHGKXGNFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 10 mins before acetylthiocholine iodide substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.34, ALogP 3.99, HBA 3, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
InChIKey: CZNLTCTYLMYLHL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as enzyme-mediated metabolite formation using phenacetin as substrate incubated for 5 mins followed by NADPH addition measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.39, ALogP 4.26, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CC(NC(=O)c1cc(-c2cnn(C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: SJNLAUPYSAFIFO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 408.26, ALogP 4, HBA 5, HBD 2, PSA 85.83, QED 0.64
Compound (SMILES): CC(NC(=O)c1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: UAAGAPAGCIEIPW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 477.37, ALogP 4.39, HBA 6, HBD 3, PSA 97.86, QED 0.47
Compound (SMILES): CC(NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: BWCCBKUPFRNBAM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 478.36, ALogP 4.82, HBA 6, HBD 2, PSA 95.06, QED 0.51
Compound (SMILES): CC(NC(=O)c1cc(-c2ccc(N3CCOCC3)nc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: OMMPZQKKITXHSS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 490.37, ALogP 4.5, HBA 6, HBD 2, PSA 93.37, QED 0.51
Compound (SMILES): CC(NC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: YXLSVZWTQLJCDU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.31, ALogP 4.76, HBA 4, HBD 3, PSA 97.11, QED 0.49
Compound (SMILES): CC(NC(=O)c1cc(-c2cncnc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: YOBQOXCHFBBKMF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 406.25, ALogP 4.06, HBA 5, HBD 2, PSA 93.79, QED 0.64
Compound (SMILES): CC(NC(=O)c1cc(-c2ccc(OCC(=O)N3CCOCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: NPAZTJHAVXKSEN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 547.41, ALogP 4.51, HBA 6, HBD 2, PSA 106.78, QED 0.42
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: BWCCBKUPFRNBAM-LBPRGKRZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met incubated for 60 mins at spectrophotometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.36, ALogP 4.82, HBA 6, HBD 2, PSA 95.06, QED 0.51
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VMNVUJVEHZEIDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 326.35, ALogP 3.23, HBA 4, HBD 1, PSA 89.31, QED 0.5
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(F)cc1
InChIKey: XNPOFWWRLXGGEI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.35, ALogP 3.46, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: JKROEASKFSYUDV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.8, ALogP 3.98, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Br)cc1
InChIKey: DKKPQUFSNQFNET-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.25, ALogP 4.09, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: KEQCKEFNTDXKBN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.25, ALogP 4.63, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(C#N)cc1
InChIKey: SDKINESYISJNHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.37, ALogP 3.2, HBA 3, HBD 1, PSA 69.96, QED 0.86
Compound (SMILES): CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(C#N)cc1
InChIKey: QXOZMIUQRZZTIE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.81, ALogP 3.85, HBA 3, HBD 1, PSA 69.96, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NC(C(=O)c2ccc(C#N)cc2)C(C)C)cc1
InChIKey: MWEJPRYWFKNEQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.39, ALogP 3.2, HBA 4, HBD 1, PSA 79.19, QED 0.82
Compound (SMILES): CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)c1ccc(C#N)cc1
InChIKey: PHNSUXWWTIXLNZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.25, ALogP 4.5, HBA 3, HBD 1, PSA 69.96, QED 0.78
Compound (SMILES): CC(C)C(NC(=O)c1ccc(Cl)cc1F)C(=O)c1ccc(C#N)cc1
InChIKey: JGPICCTXSJGRDH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 358.8, ALogP 3.99, HBA 3, HBD 1, PSA 69.96, QED 0.82
Compound (SMILES): CC(C)C(NC(=O)c1cc(Cl)ccc1F)C(=O)c1ccc(C#N)cc1
InChIKey: LNRZVKYAWMXAPS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.8, ALogP 3.99, HBA 3, HBD 1, PSA 69.96, QED 0.82
Compound (SMILES): CC(C)C(NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1
InChIKey: GDCSGNPQQSANAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.81, ALogP 4.87, HBA 3, HBD 1, PSA 69.96, QED 0.72
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1
InChIKey: RFWQIWOJUKZICG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 374.36, ALogP 4.21, HBA 3, HBD 1, PSA 69.96, QED 0.8
Compound (SMILES): CC(C)C(NC(=O)c1cnoc1C(C)(C)C)C(=O)c1ccc(C#N)cc1
InChIKey: KUOPDXDRBGFUSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.42, ALogP 3.48, HBA 5, HBD 1, PSA 95.99, QED 0.83
Compound (SMILES): Cc1noc(-c2ccccc2)c1C(=O)NC(C(=O)c1ccc(C#N)cc1)C(C)C
InChIKey: FUKPSYBHXMJTPH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.44, ALogP 4.16, HBA 5, HBD 1, PSA 95.99, QED 0.64
Compound (SMILES): Cc1noc(C(C)C)c1C(=O)NC(C(=O)c1ccc(C#N)cc1)C(C)C
InChIKey: UXGWCMBTDPTQJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.42, ALogP 3.62, HBA 5, HBD 1, PSA 95.99, QED 0.8
Compound (SMILES): CC(C)C(NC(=O)c1cc2ccccc2n1C)C(=O)c1ccc(C#N)cc1
InChIKey: VPUPKQJXPYSPGR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.43, ALogP 3.69, HBA 4, HBD 1, PSA 74.89, QED 0.71
Compound (SMILES): CCCCCCCCCC(=O)NC(C(=O)c1ccc(C#N)cc1)C(C)C
InChIKey: JEZYRPUMEHJVEN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.51, ALogP 5.02, HBA 3, HBD 1, PSA 69.96, QED 0.42
Compound (SMILES): O=C1OC(O)C(c2ccc(C(=O)Nc3ccccc3)cc2)=C1Br
InChIKey: KASJRDOUXBGAAZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in IL-1beta-stimulated human A549 cells preincubated for 10 mins measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.19, ALogP 2.92, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): O=C1OC(O)C(c2ccc(C(=O)NCc3ccccc3)cc2)=C1Br
InChIKey: MHLSEOBJRKVUBP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 formation in IL-1beta-stimulated human A549 cells preincubated for 10 mins measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 388.22, ALogP 2.6, HBA 4, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): COc1cc2ccc(=O)oc2c(OC)c1OC/C=C(\C)CCC=C(C)C
InChIKey: GEBSUJHFARTCMC-RVDMUPIBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in human BMMSC cells assessed as promotion of adiponectin secretion by measuring increase in adiponectin level in presence of IDX medium by ELISA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.43, ALogP 4.88, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)nc(OC)n1
InChIKey: BKBZRXSPMLJDFI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [125I]MRS2500 from human P2Y1R expressed in Sf9 cell membrane
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.9, ALogP 3.59, HBA 7, HBD 3, PSA 131.54, QED 0.49
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)s1
InChIKey: UGIYRAGOOGZCKG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [125I]MRS2500 from human P2Y1R expressed in Sf9 cell membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 471.49, ALogP 4.56, HBA 6, HBD 3, PSA 113.08, QED 0.49
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1C
InChIKey: OBRLPOJMZUHYPW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [125I]MRS2500 from human P2Y1R expressed in Sf9 cell membrane
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 455.32, ALogP 5.04, HBA 5, HBD 3, PSA 113.33, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c1C
InChIKey: FBQITEBFDWXDJB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [125I]MRS2500 from human P2Y1R expressed in Sf9 cell membrane
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 420.88, ALogP 4.39, HBA 5, HBD 3, PSA 113.33, QED 0.57
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2)c1C
InChIKey: WLJLKVMOTTYQSF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [125I]MRS2500 from human P2Y1R expressed in Sf9 cell membrane
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 438.87, ALogP 4.53, HBA 5, HBD 3, PSA 113.33, QED 0.54
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)c1C
InChIKey: ZSQBRRZMEIGWGW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [125I]MRS2500 from human P2Y1R expressed in Sf9 cell membrane
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 422.41, ALogP 4.01, HBA 5, HBD 3, PSA 113.33, QED 0.57
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)c1C
InChIKey: HUGOAAMIZFWJGV-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [125I]MRS2500 from human P2Y1R expressed in Sf9 cell membrane
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 454.43, ALogP 4.76, HBA 5, HBD 3, PSA 113.33, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1C
InChIKey: ADSIMBINEFSANR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1R expressed in human 1321N1 cells assessed as inhibition of 2-MeSADP-induced increase in intracellular inositol phosphate generation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.49, ALogP 4.35, HBA 5, HBD 3, PSA 113.33, QED 0.57
Compound (SMILES): Cn1ncc2c([N+](=O)[O-])cccc21
InChIKey: FGSQGIYFGWQTRE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of nNOS in rat cerebellum homogenates assessed as reduction in conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 177.16, ALogP 1.48, HBA 4, HBD 0, PSA 60.96, QED 0.49
Compound (SMILES): Cn1cc2c([N+](=O)[O-])cccc2n1
InChIKey: NCSBJAWUBPTMRX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of nNOS in rat cerebellum homogenates assessed as reduction in conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 1.48, HBA 4, HBD 0, PSA 60.96, QED 0.49
Compound (SMILES): CCn1ncc2c([N+](=O)[O-])cccc21
InChIKey: OQZZNNUWJDOCBN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of nNOS in rat cerebellum homogenates assessed as reduction in conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 191.19, ALogP 1.96, HBA 4, HBD 0, PSA 60.96, QED 0.54
Compound (SMILES): CCn1cc2c([N+](=O)[O-])cccc2n1
InChIKey: YKDOSMVAWIRLKJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of nNOS in rat cerebellum homogenates assessed as reduction in conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.19, ALogP 1.96, HBA 4, HBD 0, PSA 60.96, QED 0.54
Compound (SMILES): Cn1ncc2c(Br)cccc21
InChIKey: AQUSISHVASVOBL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of nNOS in rat cerebellum homogenates assessed as reduction in conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.06, ALogP 2.34, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): Cn1cc2c(Br)cccc2n1
InChIKey: OFOZLGCQBJDWRJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of nNOS in rat cerebellum homogenates assessed as reduction in conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.06, ALogP 2.34, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): CCn1ncc2c(Br)cccc21
InChIKey: HBVGRZOFOCJQQN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of nNOS in rat cerebellum homogenates assessed as reduction in conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: IC50 = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 225.09, ALogP 2.82, HBA 2, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): CCn1cc2c(Br)cccc2n1
InChIKey: FACJNEOZDPXOIK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of nNOS in rat cerebellum homogenates assessed as reduction in conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.09, ALogP 2.82, HBA 2, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): N#Cc1cccc2[nH]ncc12
InChIKey: SBVHLMVTWNMOPU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of nNOS in rat cerebellum homogenates assessed as reduction in conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 143.15, ALogP 1.43, HBA 2, HBD 1, PSA 52.47, QED 0.61
Compound (SMILES): Cc1ccc(N2CC(c3nc(-c4cccc(Cl)c4)no3)CC2=O)cc1
InChIKey: DJZLJDGUYAGQIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.81, ALogP 4.22, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccc(Cl)cc1
InChIKey: VMPDRJKDAILQAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 374.23, ALogP 4.56, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): COc1ccc(N2CC(c3nc(-c4cccc(Cl)c4)no3)CC2=O)cc1
InChIKey: YPFJBDRTBYDSSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.81, ALogP 3.92, HBA 5, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): Cc1cccc(N2CC(c3nc(-c4cccc(Cl)c4)no3)CC2=O)c1
InChIKey: XTIBTHQFEFOGNS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 4.22, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1cccc(Cl)c1
InChIKey: UOFQETXIPKMWEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 4.56, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): COc1cccc(N2CC(c3nc(-c4cccc(Cl)c4)no3)CC2=O)c1
InChIKey: QYQJPFJLNUYYCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.81, ALogP 3.92, HBA 5, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): Cc1ccccc1N1CC(c2nc(-c3cccc(Cl)c3)no2)CC1=O
InChIKey: DTAYUTKRKXGTFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 4.22, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccccc1Cl
InChIKey: PDMFLZNGTOBPMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.23, ALogP 4.56, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccccc1F
InChIKey: DAGKBVYRNZNXPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.77, ALogP 4.05, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): COc1ccccc1N1CC(c2nc(-c3cccc(Cl)c3)no2)CC1=O
InChIKey: IOJYPCUXRDVJDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.81, ALogP 3.92, HBA 5, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccc(Cl)c(Cl)c1
InChIKey: YRTXJHRXGRMPOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 408.67, ALogP 5.22, HBA 4, HBD 0, PSA 59.23, QED 0.6
Compound (SMILES): Cc1ccc(N2CC(c3nc(-c4cccc(Cl)c4)no3)CC2=O)cc1C
InChIKey: GXCPDQPSBLIMLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 367.84, ALogP 4.53, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): O=C1CC(c2nc(-c3ccccc3)no2)CN1c1ccc(F)cc1
InChIKey: YIVVFSSKIBBKSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 323.33, ALogP 3.4, HBA 4, HBD 0, PSA 59.23, QED 0.74
Compound (SMILES): O=C1CC(c2nc(-c3cccc(F)c3)no2)CN1c1ccc(F)cc1
InChIKey: WBQQVQZWFWUFTP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 341.32, ALogP 3.54, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): COc1cccc(-c2noc(C3CC(=O)N(c4ccc(F)cc4)C3)n2)c1
InChIKey: DIFKNKWHLBSBSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.35, ALogP 3.4, HBA 5, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): O=C1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)CN1c1ccc(F)cc1
InChIKey: FWDLSFOLXLYANW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.32, ALogP 4.42, HBA 4, HBD 0, PSA 59.23, QED 0.62
Compound (SMILES): CC(C)C(NC(=O)N1CCc2ccccc2C1)C(=O)c1ccc(C#N)cc1
InChIKey: ICZZSPAOWPLMSA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.45, ALogP 3.53, HBA 3, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)N(C)C(C)(C)C)C(=O)c1ccc(C#N)cc1
InChIKey: OYCZSQKUKRDHOU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.42, ALogP 3.21, HBA 3, HBD 1, PSA 73.2, QED 0.87
Compound (SMILES): CC(C)C(NC(=O)N(C)C(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIKey: RAQSTFBWMXLVQS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.85, ALogP 3.99, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)NC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIKey: OPWGBOAEYGMIKX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.83, ALogP 3.65, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIKey: QNZKHXHWRNJPBD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.81, ALogP 4.07, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(C#N)cc1
InChIKey: LZAWPGLJCUXQOP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.37, ALogP 3.29, HBA 4, HBD 1, PSA 79.19, QED 0.87