lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cncc(CNc2ccccc2-c2nnc(Nc3ccc4c(c3)OCCO4)[nH]2)c1
InChIKey: LISLBLWPKSNBGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 400.44, ALogP 3.99, HBA 7, HBD 3, PSA 96.98, QED 0.45
Compound (SMILES): c1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)[nH]2)c(NCc2cnc[nH]2)c1
InChIKey: CKSBDQXXWMADNO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 389.42, ALogP 3.32, HBA 7, HBD 4, PSA 112.77, QED 0.4
Compound (SMILES): c1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)[nH]2)c(NCc2ccc3[nH]ncc3c2)c1
InChIKey: OTWOPLWNMUDINX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.48, ALogP 4.47, HBA 7, HBD 4, PSA 112.77, QED 0.31
Compound (SMILES): c1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)[nH]2)c(NCc2ccc3ncccc3c2)c1
InChIKey: QGJOSKYJJHSHNI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.5, ALogP 5.15, HBA 7, HBD 3, PSA 96.98, QED 0.33
Compound (SMILES): Nc1ncnn2c(C3CCC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
InChIKey: BHTAGACZYNRXNC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R in presence of 100 uM ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.47, ALogP 4.86, HBA 6, HBD 1, PSA 81.99, QED 0.47
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)ncnn32)C1
InChIKey: FILMJNHPVCSZTN-HMRCJKRNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of human IGF1R expressed in mouse NIH-3T3 cells after 2 hrs by luminometry
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.49, ALogP 4.22, HBA 7, HBD 2, PSA 102.22, QED 0.45
Compound (SMILES): Nc1ncnn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](N2CCN(C=O)CC2)C1
InChIKey: RDFZVFFSXWGAKR-ZRZAMGCNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of human IGF1R expressed in mouse NIH-3T3 cells after 2 hrs by luminometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 504.6, ALogP 3.61, HBA 8, HBD 1, PSA 105.54, QED 0.36
Compound (SMILES): Nc1ncnn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1C[C@@H](N2CCN(C=O)CC2)C1
InChIKey: GVHNKGKLBRLAOO-OYRHEFFESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of human IGF1R expressed in mouse NIH-3T3 cells after 2 hrs by luminometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 522.59, ALogP 3.75, HBA 8, HBD 1, PSA 105.54, QED 0.35
Compound (SMILES): CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)ncnn43)C2)CC1
InChIKey: CAXBBGZEJPMNQW-ZRZAMGCNSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of human IGF1R expressed in mouse NIH-3T3 cells after 2 hrs by luminometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.62, ALogP 4.08, HBA 8, HBD 1, PSA 88.47, QED 0.41
Compound (SMILES): CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4F)c4c(N)ncnn43)C2)CC1
InChIKey: RTGPQVHYQAWJEV-OYRHEFFESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of human IGF1R expressed in mouse NIH-3T3 cells after 2 hrs by luminometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 508.61, ALogP 4.22, HBA 8, HBD 1, PSA 88.47, QED 0.39
Compound (SMILES): N#Cc1ccccc1N1CCN(C(=O)COCc2ccccc2)CC1
InChIKey: LTPGKAICNBCBPT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 receptor expressed in HEK293 cells assessed as glutamate-induced calcium fluorescence by Fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.41, ALogP 2.42, HBA 4, HBD 0, PSA 56.57, QED 0.84
Compound (SMILES): O=C(N1CCN(c2ccccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: JBJOHLQFCPGVFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation at rat mGluR5 receptor
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 325.46, ALogP 2.95, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)COCc2ccccc2)CC1
InChIKey: NGGCMDAFRSVWRR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 receptor expressed in HEK293 cells assessed as glutamate-induced calcium fluorescence by Fluo-4/AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 1.82, HBA 5, HBD 0, PSA 69.46, QED 0.83
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2nccs2)CC1
InChIKey: HRBXYFQZJNUCLM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 receptor expressed in HEK293 cells assessed as glutamate-induced calcium fluorescence by Fluo-4/AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.41, ALogP 2.01, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: KYRPXYOYOAPBRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 receptor expressed in HEK293 cells assessed as glutamate-induced calcium fluorescence by Fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 311.38, ALogP 1.95, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: GUOCKTYMCJDPRB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 receptor expressed in HEK293 cells assessed as glutamate-induced calcium fluorescence by Fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 379.38, ALogP 2.97, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(C(=O)COCc2ccccc2)CC1
InChIKey: LNZIUFFHKAZRAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 receptor expressed in HEK293 cells assessed as glutamate-induced calcium fluorescence by Fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 340.42, ALogP 2.56, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1N1CCN(C(=O)COCc2ccccc2)CC1
InChIKey: AXXDRLJMHXYFJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 receptor expressed in HEK293 cells assessed as glutamate-induced calcium fluorescence by Fluo-4/AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.43, ALogP 2.34, HBA 5, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: DMNVIYPPINZEFA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 receptor expressed in HEK293 cells assessed as glutamate-induced calcium fluorescence by Fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 355.39, ALogP 2.46, HBA 5, HBD 0, PSA 75.92, QED 0.59
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: FBPBBJPWSLSFSW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 receptor expressed in HEK293 cells assessed as glutamate-induced calcium fluorescence by Fluo-4/AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 3.16, HBA 5, HBD 0, PSA 45.67, QED 0.69
Compound (SMILES): O=C(N1CCN(c2nccs2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: CXTMBWBHTXAOFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation at rat mGluR5 receptor
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 331.49, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: VQABXXYIDMPKKB-DDHOLCJHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 333.42, ALogP 0.92, HBA 8, HBD 3, PSA 110.08, QED 0.57
Compound (SMILES): CCCC/C=C/c1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: UONIWMUCKYCQKH-GXDOZBQNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 335.43, ALogP 1.58, HBA 8, HBD 3, PSA 110.08, QED 0.71
Compound (SMILES): CCCCC#Cc1nc2c(N)ncnc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: FATRRHZCCXPNJR-DDHOLCJHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.42, ALogP 0.92, HBA 8, HBD 3, PSA 110.08, QED 0.57
Compound (SMILES): CCCC/C=C/c1nc2c(N)ncnc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: RHUKZCSJKNZBOF-GXDOZBQNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 335.43, ALogP 1.58, HBA 8, HBD 3, PSA 110.08, QED 0.71
Compound (SMILES): CCN(c1ccc(C(C)C)c(OC(C)C)c1)c1ccc(C(=O)O)cn1
InChIKey: YHELAIIDVSNOPG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 342.44, ALogP 4.85, HBA 4, HBD 1, PSA 62.66, QED 0.78
Compound (SMILES): CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c1ccc(C(=O)O)cn1
InChIKey: JUCWZKDTWSKUAW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 356.47, ALogP 5.1, HBA 4, HBD 1, PSA 62.66, QED 0.71
Compound (SMILES): CCN(c1ccc(C(C)C)c(OCC2CC2)c1)c1ccc(C(=O)O)cn1
InChIKey: HXRVJXWCLPGNFN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 354.45, ALogP 4.85, HBA 4, HBD 1, PSA 62.66, QED 0.73
Compound (SMILES): C=C(C)COc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C
InChIKey: LHTMWLGZSLLTJO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.45, ALogP 5.02, HBA 4, HBD 1, PSA 62.66, QED 0.67
Compound (SMILES): CCN(c1ccc(C(C)C)c(OCC=C(C)C)c1)c1ccc(C(=O)O)cn1
InChIKey: ZFMKKDMGOUQPSI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.48, ALogP 5.41, HBA 4, HBD 1, PSA 62.66, QED 0.63
Compound (SMILES): CCN(c1ccc(C(C)C)c(OCC(F)(F)F)c1)c1ccc(C(=O)O)cn1
InChIKey: QXBNNRJSNPJLQQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.38, ALogP 5, HBA 4, HBD 1, PSA 62.66, QED 0.73
Compound (SMILES): CCCOc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C
InChIKey: YAOLHBZSNTZZQF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 342.44, ALogP 4.85, HBA 4, HBD 1, PSA 62.66, QED 0.74
Compound (SMILES): CCCCOc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C
InChIKey: OXMXBFYUIPKYSJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 356.47, ALogP 5.24, HBA 4, HBD 1, PSA 62.66, QED 0.62
Compound (SMILES): CCCCCOc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C
InChIKey: JRBXGVGBWIDBDC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 370.49, ALogP 5.63, HBA 4, HBD 1, PSA 62.66, QED 0.55
Compound (SMILES): CCCCCCOc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C
InChIKey: HEAMJYJLLJSPHL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 384.52, ALogP 6.02, HBA 4, HBD 1, PSA 62.66, QED 0.48
Compound (SMILES): CCN(c1ccc(C(C)C)c(OCc2ccccc2)c1)c1ccc(C(=O)O)cn1
InChIKey: HFXCUSNNASYKOR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.48, ALogP 5.64, HBA 4, HBD 1, PSA 62.66, QED 0.54
Compound (SMILES): CCN(c1ccc(C(C)C)c(OCCc2ccccc2)c1)c1ccc(C(=O)O)cn1
InChIKey: UGFGGMRMQKAECJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 404.51, ALogP 5.68, HBA 4, HBD 1, PSA 62.66, QED 0.5
Compound (SMILES): CCN(c1ccc(C(C)C)c(OCCCc2ccccc2)c1)c1ccc(C(=O)O)cn1
InChIKey: NSJIEKPNKVMLGM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 418.54, ALogP 6.07, HBA 4, HBD 1, PSA 62.66, QED 0.4
Compound (SMILES): O=C(O)CNC(=O)c1nc2ccccc2[nH]1
InChIKey: AOYABLNMLSETKS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.2, ALogP 0.38, HBA 3, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): O=C(O)CNC(=O)c1nc2cc(Br)ccc2[nH]1
InChIKey: UZHHUMFTUGJCHL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.1, ALogP 1.14, HBA 3, HBD 3, PSA 95.08, QED 0.79
Compound (SMILES): O=C(O)CNC(=O)c1nc2cc(F)ccc2[nH]1
InChIKey: WQOOGTHNFWNORH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.19, ALogP 0.52, HBA 3, HBD 3, PSA 95.08, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCC(=O)O)nc2c1
InChIKey: BDMNOZPSEFOSLQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 249.23, ALogP 0.39, HBA 4, HBD 3, PSA 104.31, QED 0.73
Compound (SMILES): O=C(O)CNC(=O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1
InChIKey: GICPFCJRNMHBHY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.19, ALogP 2.41, HBA 3, HBD 3, PSA 95.08, QED 0.74
Compound (SMILES): C[C@H](NC(=O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)O
InChIKey: JTAQLMRPSOWRBB-BYPYZUCNSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.22, ALogP 2.8, HBA 3, HBD 3, PSA 95.08, QED 0.73
Compound (SMILES): C[C@@H](NC(=O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)O
InChIKey: JTAQLMRPSOWRBB-SCSAIBSYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.22, ALogP 2.8, HBA 3, HBD 3, PSA 95.08, QED 0.73
Compound (SMILES): O=C(O)c1cnn(-c2nc3ccccc3[nH]2)c1
InChIKey: MAFPBDKXQKJAPP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 228.21, ALogP 1.45, HBA 4, HBD 2, PSA 83.8, QED 0.69
Compound (SMILES): O=C(O)c1cnn(-c2nc3cc(Br)ccc3[nH]2)c1
InChIKey: YWPJDMRWXCDCMU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.11, ALogP 2.21, HBA 4, HBD 2, PSA 83.8, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(-n3cc(C(=O)O)cn3)nc2c1
InChIKey: CBVUKTUATPEIOW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 258.24, ALogP 1.46, HBA 5, HBD 2, PSA 93.03, QED 0.74
Compound (SMILES): O=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)ccc3[nH]2)c1
InChIKey: GYUSYTTYVRWNIY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 312.21, ALogP 2.35, HBA 5, HBD 2, PSA 93.03, QED 0.77
Compound (SMILES): O=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1
InChIKey: PYWMNDHHEJYSFX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.1, ALogP 3.11, HBA 5, HBD 2, PSA 93.03, QED 0.72
Compound (SMILES): O=C(O)c1cnn(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1
InChIKey: UIQBWHCJBOIWNK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Enzyme Activity Assay: The PHD2181-417 polypeptide (3 μg) was pre-incubated for 30 minutes with test compound prior to assessing the enzymatic activity of the polypeptide. The PHD enzymatic assay was then performed by transferring the purified PHD2181-417 polypeptide (3 μg) mixture with compound to 0.5 ml of reaction mixture containing the following: synthetic HIF-1α peptide comprising residues [KNPFSTGDTDLDLEMLAPYIPMDDDFQLRSFDQLS] (10 μM, California Peptide Research Inc., Napa, Calif.), and [5-14C]-2-oxoglutaric acid (50 mCi/mmol, Moravek Chemicals, Brea, Calif.) in reaction buffer (40 mM Tris-HCl, pH 7.5, 0.4 mg/ml catalase, 0.5 mM DTT, 1 mM ascorbate) for 10 minutes in the presence of compound. The reaction was stopped by addition of 50 μl of 70 mM H3PO4 and 50 μl of 500 mM NaH2PO4, pH 3.2. Detection of [14C]-succinic acid was achieved by separating from [5-14C]-2-oxoglutaric acid by incubating the reaction mixture with 100 μl of 0.16 M DNP prepared in 30% perchloric acid. Next, 50 μl of unlabeled 20 mM 2-oxoglutaric acid/20 mM succinic acid, serving as carrier for the radioactivity, was added to the mixture, and was allowed to proceed for 30 minutes at room temperature. The reaction was then incubated with 50 μl of 1 M 2-oxoglutaric acid for 30 additional minutes at room temperature to precipitate the excess DNP. The reaction was then centrifuged at 2800×g for 10 minutes at room temperature to separate [14C]-succinic acid in the supernatant from the precipitated [14C]-dinitrophenylhydrazone. Fractions of the supernatant (400 μl) were counted using a beta counter (Beckman Coulter, Fullerton, Calif.). Inhibition of PHD2181-417 activity was measured as a decrease in [14C]-succinic acid production. The IC50 values were estimated by fitting the data to a three-parameter logistic function using GraphPad Prism, version 4.02 (Graph Pad Software, San Diego, Calif.). IC50 values up to 10 μM were quantified otherwise were noted as >10 μM. All compounds were diluted at 10 mM in 100% DMSO (w/v) and tested from 10 μM to 3 nM at half-log serial dilutions, with a final concentration of 2% DMSO (w/v) in the assay.
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 330.65, ALogP 3.12, HBA 4, HBD 2, PSA 83.8, QED 0.76
Compound (SMILES): O=C(O)c1cnn(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1
InChIKey: OTYMTMJAFGWNSU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.2, ALogP 2.6, HBA 4, HBD 2, PSA 83.8, QED 0.71
Compound (SMILES): Cc1nc(C(=O)O)cc(-c2ccc(F)cc2)c1CN
InChIKey: TUOJEDMYQJQONA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 260.27, ALogP 2.35, HBA 3, HBD 2, PSA 76.21, QED 0.89
Compound (SMILES): Cc1nc(C(=O)O)cc(-c2ccc(F)cc2F)c1CN
InChIKey: QUOJWSXVHSZYQI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.26, ALogP 2.49, HBA 3, HBD 2, PSA 76.21, QED 0.9
Compound (SMILES): Cc1nc(C(N)=O)cc(-c2ccc(Cl)cc2Cl)c1C#N
InChIKey: ZDLKXFGWFXHOQZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.15, ALogP 3.33, HBA 3, HBD 1, PSA 79.77, QED 0.92
Compound (SMILES): CNC(=O)c1cc(-c2ccc(Cl)cc2Cl)c(C#N)c(C)n1
InChIKey: RRSGBFQSQKFTRY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.18, ALogP 3.6, HBA 3, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): Cc1nc(C(N)=O)cc(-c2ccccc2F)c1CN
InChIKey: CDARHJJWAGOSCY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.28, ALogP 1.75, HBA 3, HBD 2, PSA 82, QED 0.88
Compound (SMILES): Cc1nc(C(=O)NC2CC2)cc(-c2ccccc2F)c1CN
InChIKey: YDWISPCYYGCIHW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.35, ALogP 2.55, HBA 3, HBD 2, PSA 68.01, QED 0.91
Compound (SMILES): Cc1nc(C(=O)N2CCCC2)cc(-c2ccccc2F)c1CN
InChIKey: RHRMFJFCSJPGAQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.38, ALogP 2.89, HBA 3, HBD 1, PSA 59.22, QED 0.95
Compound (SMILES): Cc1nc(C(=O)NC2CC2)cc(-c2ccc(F)cc2)c1CN
InChIKey: HVHXQLIIIIFNJD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.35, ALogP 2.55, HBA 3, HBD 2, PSA 68.01, QED 0.91
Compound (SMILES): Cc1nc(C(=O)N2CCCC2)cc(-c2ccc(F)cc2)c1CN
InChIKey: HRXLRMFHWWQGLS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.38, ALogP 2.89, HBA 3, HBD 1, PSA 59.22, QED 0.95
Compound (SMILES): Cc1nc(C(=O)N2CCOCC2)cc(-c2ccc(F)cc2)c1CN
InChIKey: MJWYTEITVFTIRJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.38, ALogP 2.13, HBA 4, HBD 1, PSA 68.45, QED 0.94
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)c(CN)c(C)n2)CC1
InChIKey: XUVHZYWRBXRGMV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 399.47, ALogP 3.07, HBA 5, HBD 1, PSA 85.52, QED 0.78
Compound (SMILES): Cc1nc(C(=O)NC2CC2)cc(-c2ccc(F)cc2F)c1CN
InChIKey: UKGGQFQSHIXLML-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 317.34, ALogP 2.69, HBA 3, HBD 2, PSA 68.01, QED 0.91
Compound (SMILES): COC(=O)CNC(=O)c1cc(-c2ccc(F)cc2F)c(CN)c(C)n1
InChIKey: XZNIUQDMIJFEES-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.34, ALogP 1.7, HBA 5, HBD 2, PSA 94.31, QED 0.8
Compound (SMILES): Cc1nc(C(=O)N2CCCC2)cc(-c2ccc(F)cc2F)c1CN
InChIKey: KPJHRZOPIFNJSW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.37, ALogP 3.03, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): Cc1nc(C(=O)N2CCOCC2)cc(-c2ccc(F)cc2F)c1CN
InChIKey: JGTXNWPJDYHLGC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.37, ALogP 2.27, HBA 4, HBD 1, PSA 68.45, QED 0.92
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3F)c(CN)c(C)n2)no1
InChIKey: QKUNDPMYLQLBAM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 358.35, ALogP 3.34, HBA 5, HBD 2, PSA 94.04, QED 0.75
Compound (SMILES): CNC(=O)c1cc(-c2ccc(Cl)cc2)c(CN)c(C)n1
InChIKey: OJJRHYXVBJPKPY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.77, ALogP 2.53, HBA 3, HBD 2, PSA 68.01, QED 0.91
Compound (SMILES): Cc1nc(C(N)=O)cc(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: BGHWWRPGJFRNLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 310.18, ALogP 2.92, HBA 3, HBD 2, PSA 82, QED 0.91
Compound (SMILES): CNC(=O)c1cc(-c2ccc(Cl)cc2Cl)c(CN)c(C)n1
InChIKey: MPDLLXPMFBZBOA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 324.21, ALogP 3.18, HBA 3, HBD 2, PSA 68.01, QED 0.91
Compound (SMILES): Cc1nc(C(=O)NC2CC2)cc(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: IAQISNVRWOWSKD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.25, ALogP 3.71, HBA 3, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): Cc1nc(C(=O)N2CCCC2)cc(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: NDYGAWNZKYHXHD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 364.28, ALogP 4.06, HBA 3, HBD 1, PSA 59.22, QED 0.89
Compound (SMILES): Cc1nc(C(=O)N2CCOCC2)cc(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: IYOVGROBTLWLGQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.28, ALogP 3.29, HBA 4, HBD 1, PSA 68.45, QED 0.89
Compound (SMILES): Cc1nc(C(=O)NCC(N)=O)cc(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: MVCSVKGDWCMNLO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.24, ALogP 2.04, HBA 4, HBD 3, PSA 111.1, QED 0.75
Compound (SMILES): Cc1nc(C(=O)NCC#N)cc(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: GWFVXNYRMACYQP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.22, ALogP 3.08, HBA 4, HBD 2, PSA 91.8, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CC3)nc(C)c2CN)cc1
InChIKey: UYLAALLXBOBSPB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.39, ALogP 2.42, HBA 4, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCC3)nc(C)c2CN)cc1
InChIKey: SWOGUHQEJJCLNE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.41, ALogP 2.76, HBA 4, HBD 1, PSA 68.45, QED 0.94
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCOCC3)nc(C)c2CN)cc1
InChIKey: LFSKYWXQFJMSRJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.41, ALogP 2, HBA 5, HBD 1, PSA 77.68, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)nc(C)c2CN)cc1
InChIKey: GWTAEZPFUNDLNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.33, ALogP 4.76, HBA 4, HBD 2, PSA 77.24, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(C)on3)nc(C)c2CN)cc1
InChIKey: QMHDAHSSZRQLPQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.39, ALogP 3.07, HBA 6, HBD 2, PSA 103.27, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CC[C@@H](N)C3)nc(C)c2CN)cc1
InChIKey: WSLJQIQJVUKIDR-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.43, ALogP 1.7, HBA 5, HBD 2, PSA 94.47, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCC(N)CC3)nc(C)c2CN)cc1
InChIKey: MLETZXUZFPFJJP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA chromogenic substrate cleavage for 16 mins preincubated with compound for 10 mins before addition of chromogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.45, ALogP 2.09, HBA 5, HBD 2, PSA 94.47, QED 0.88
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2)cc1
InChIKey: QTSAUVQZNADEKS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 256.3, ALogP 3.28, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: YDRSPUMUIIHFDU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 332.4, ALogP 4.95, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: RJIGUHHUXAXYRM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 348.4, ALogP 5.08, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccccc2)cc1
InChIKey: XSJPYCVLPLDEIV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.4, ALogP 4.95, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2Oc2ccccc2)cc1
InChIKey: JOKNYDGDJBLSHN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.4, ALogP 5.08, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(-c3ccccc3)c2)cc1
InChIKey: MGJFEYSWQNHPIL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 332.4, ALogP 4.95, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: BWNUDKFBKGPSBH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 348.4, ALogP 5.08, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): Cc1ccc(Oc2cccc(COc3ccc(CCC(=O)O)cc3)c2)cc1
InChIKey: YGTXIDYNUWGONS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.43, ALogP 5.38, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): Cc1cccc(Oc2cccc(COc3ccc(CCC(=O)O)cc3)c2)c1
InChIKey: QVFXJBNJZWNSGZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 362.43, ALogP 5.38, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): Cc1ccccc1Oc1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: VYRBIEVJQDCNPP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 362.43, ALogP 5.38, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): Cc1cccc(C)c1Oc1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: LVEBWTURJCJOLX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 376.45, ALogP 5.69, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): Cc1ccc(-c2cccc(COc3ccc(CCC(=O)O)cc3)c2)cc1
InChIKey: QQNHBEDJECFHJR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1cccc(-c2cccc(COc3ccc(CCC(=O)O)cc3)c2)c1
InChIKey: CORIYVIBVYLGKQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: UYOFBWPHHSPSSM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1cccc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: YWDUHBPOESMJAK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 359.47, ALogP 5.6, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): Cc1cccc(C)c1-c1cccc(CN(C)c2ccc(CCC(=O)O)cc2)c1
InChIKey: SUKYFRQIUSAPDC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 373.5, ALogP 5.62, HBA 2, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): Cc1cccc(C)c1-c1cccc(CCc2ccc(CCC(=O)O)cc2)c1
InChIKey: NGIRMRBISULAII-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 358.48, ALogP 5.77, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): Cc1cccc(C)c1-c1cccc(CSc2ccc(CCC(=O)O)cc2)c1
InChIKey: HVVDJDNHJLLYIJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 376.52, ALogP 6.28, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CC(F)C(=O)O)cc2)c1
InChIKey: FXHPDLDFBDUXRW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.44, ALogP 5.51, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CC(C)C(=O)O)cc2)c1
InChIKey: UQJDMJJXUXTBQX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 374.48, ALogP 5.81, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(C(C)CC(=O)O)cc2)c1
InChIKey: BBONBXQNPVADJZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 374.48, ALogP 6.13, HBA 2, HBD 1, PSA 46.53, QED 0.54