lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(NS(=O)(=O)c2cccc3ccccc23)sc2c1CCCC2
InChIKey: UYFKQTDDSFYPTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.48, ALogP 4.45, HBA 4, HBD 1, PSA 69.96, QED 0.74
Compound (SMILES): N#Cc1c(NC(=O)Nc2cccc3ccccc23)sc2c1CCCC2
InChIKey: PICUWCVSFHKLSC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 5.3, HBA 3, HBD 2, PSA 64.92, QED 0.66
Compound (SMILES): N#Cc1c(NC(=O)NC2CCCC2)sc2c1CCCC2
InChIKey: OLXKHUCPMYCFSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.4, ALogP 3.56, HBA 3, HBD 2, PSA 64.92, QED 0.87
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2sc3c(c2C#N)CCCC3)c1
InChIKey: WZBDFWIGCTVBBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.45, ALogP 3.61, HBA 4, HBD 1, PSA 69.96, QED 0.93
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCCC1)C2
InChIKey: PRZGSWGFNRYBIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant full length JNK1alpha1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.61, ALogP 4.79, HBA 5, HBD 1, PSA 76.44, QED 0.58
Compound (SMILES): CN(C)CC(=O)N1CCc2c(sc(NC(=O)c3cccc4ccccc34)c2C#N)C1
InChIKey: LSFGNMVMIPYOAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant full length JNK1alpha1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 3.47, HBA 5, HBD 1, PSA 76.44, QED 0.7
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: HEOQTGAUGMPJQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant full length JNK1alpha1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 4.77, HBA 5, HBD 1, PSA 90.27, QED 0.46
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)C1CC1
InChIKey: KTBZRPANEUUZDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant full length JNK1alpha1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.71, HBA 4, HBD 1, PSA 73.2, QED 0.69
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)c1cc[nH]n1
InChIKey: OHRSFHHDQNOOGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant full length JNK1alpha1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.49, ALogP 4.34, HBA 5, HBD 2, PSA 101.88, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCc3c2sc(NC(=O)c2cccc4ccccc24)c3C#N)cc1
InChIKey: KEHNOKLRUPVAGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant full length JNK1alpha1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 5.38, HBA 6, HBD 1, PSA 90.27, QED 0.4
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2Cc1cccnc1
InChIKey: KVMVRGICOLXABJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant full length JNK1alpha1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.53, ALogP 5.37, HBA 5, HBD 1, PSA 69.02, QED 0.48
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2S(=O)(=O)c1ccccc1
InChIKey: WUNOOYDRKZKVLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant full length JNK1alpha1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 5.17, HBA 5, HBD 1, PSA 90.27, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UUIVGJHXTSUZJO-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 420.47, ALogP 1.95, HBA 6, HBD 4, PSA 112.58, QED 0.36
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: MVYIZSZGFKGROM-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.56, ALogP 3.81, HBA 7, HBD 3, PSA 130.09, QED 0.35
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: USWCXSQNRBBDGE-PKOBYXMFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 406.44, ALogP 2.16, HBA 6, HBD 4, PSA 112.58, QED 0.38
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: CXBWDVDCCWRTQK-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 504.59, ALogP 3.6, HBA 6, HBD 3, PSA 120.86, QED 0.36
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XIFKHHXNMFGMBU-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 404.47, ALogP 1.96, HBA 5, HBD 4, PSA 103.35, QED 0.38
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VKZVNFAGQVZFTI-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 418.5, ALogP 2.3, HBA 5, HBD 3, PSA 94.56, QED 0.44
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(CC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VMWZNZVYBAZMKQ-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.58, ALogP 3.33, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(CC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: KEGZCMGJDRKBBL-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 474.61, ALogP 3.72, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: YIIFUMKWGPMPET-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 442.52, ALogP 2.3, HBA 5, HBD 3, PSA 94.56, QED 0.31
Compound (SMILES): CC#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: LBHPINDOHXBHHL-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.55, ALogP 2.69, HBA 5, HBD 3, PSA 94.56, QED 0.3
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JRRSWIJDZJXIAR-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 488.59, ALogP 3.24, HBA 5, HBD 3, PSA 111.63, QED 0.38
Compound (SMILES): CCCCS(=O)(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: XDSDBWPXGOPPFL-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 524.64, ALogP 2.8, HBA 6, HBD 3, PSA 128.7, QED 0.29
Compound (SMILES): COC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: ZASAXMMLZWOHBG-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 462.51, ALogP 2.44, HBA 6, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)NC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: IBWSLBQVCNZYSS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 433.51, ALogP 3.31, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): Cc1cc(Cc2cccc(C(=O)N[C@@H]3COC[C@@H]3C(=O)NO)c2)c2ccccc2n1
InChIKey: UNCGRKPTWVECFJ-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.45, ALogP 2.38, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NMHJSIJTDAPUMQ-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.48, ALogP 2.77, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: CKGRNUKOQHVJOB-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 403.48, ALogP 3.54, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2cc(C(F)(F)F)nc3ccccc23)cc1
InChIKey: RGJDIXGJLGTWJM-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 473.45, ALogP 3.48, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CCc1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: IFJDXKMPVPOSFC-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 433.51, ALogP 3.03, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CC(C)c1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OXYLZBTXCBUSJH-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 447.54, ALogP 3.59, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2cc(N3CCOCC3)nc3ccccc23)cc1
InChIKey: ZVPKXROCOKUPBT-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 490.56, ALogP 2.3, HBA 7, HBD 3, PSA 113.02, QED 0.36
Compound (SMILES): CN(C)c1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NNFVDZPMKBJSBI-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.52, ALogP 2.53, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2cc(C3CC3)nc3ccccc23)cc1
InChIKey: JKAWMUJNISILHP-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 445.52, ALogP 3.34, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): Cc1cnc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: XKRVFVOPYXCFOD-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 419.48, ALogP 2.77, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): Cc1nc2ccccc2c(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c1C
InChIKey: XZEHDMODAFCGLX-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 433.51, ALogP 3.08, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): CCc1c(C)nc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: GQIOUHRIPZEFMT-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 447.54, ALogP 3.34, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c3c(nc4ccccc24)CCC3)cc1
InChIKey: PXOOBCXHHRLMFT-XUZZJYLKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 445.52, ALogP 2.95, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c3c(nc4ccccc24)COC3)cc1
InChIKey: VCLBYIDCEBFPME-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 447.49, ALogP 2.5, HBA 6, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c3c(nc4ccccc24)OCC3)cc1
InChIKey: MFRQARGKGNZAFB-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 447.49, ALogP 2.4, HBA 6, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): NCc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: YKPADUDRSOXMQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 326.62, ALogP 4.14, HBA 2, HBD 1, PSA 35.25, QED 0.92
Compound (SMILES): CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: ORVDFXFQIBURPI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.68, ALogP 4.79, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): Oc1ccc([C@@H]2CCc3cc(O)ccc3O2)cc1
InChIKey: PULOCCRMJJNDDU-AWEZNQCLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 242.27, ALogP 3.16, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CN(C)Cc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: GNJMHFOKSMUCQM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.68, ALogP 4.74, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCC[C@H]32)cc1
InChIKey: SHUMXHZGMOYSRM-FRQCXROJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 296.37, ALogP 4.51, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1
InChIKey: IXTYIAPVUSDHLB-SQGPQFPESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 310.39, ALogP 4.9, HBA 3, HBD 2, PSA 49.69, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)[C@H]1CCC[C@H]1[C@@H](c1ccccc1)O2
InChIKey: XJXOQXSHVJMJAL-HDMKZQKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 266.34, ALogP 4.41, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): Oc1cccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)c1
InChIKey: LMFHDCLCGCICJP-HDMKZQKVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): CCN(CC)Cc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: WVXRYEWVSGIEJA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.73, ALogP 5.52, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Oc1ccc([C@H]2Oc3ccccc3[C@H]3CCC[C@H]32)cc1
InChIKey: KUGZPMBUEPNCPY-QGPMSJSTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 266.34, ALogP 4.41, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): Oc1ccc([C@H]2Oc3cccc(O)c3[C@H]3CCC[C@H]32)cc1
InChIKey: FSYFYSFYUHBIHE-PMUMKWKESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): Oc1ccc([C@H]2Oc3cc(O)ccc3[C@H]3CCC[C@H]32)cc1
InChIKey: LMUNODOQEZZWLA-QGPMSJSTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 282.34, ALogP 4.12, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): CCO[C@H](Cc1ccc(CCC(OC(=S)NCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: SEKXQBPSFURDHT-FXDYGKIASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 477.63, ALogP 5.48, HBA 4, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(OC(=S)NCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: SEKXQBPSFURDHT-AMVUTOCUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.63, ALogP 5.48, HBA 4, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(OC(=S)Nc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: GBGKGYNUQBUPJV-BBMPLOMVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 463.6, ALogP 5.81, HBA 4, HBD 2, PSA 67.79, QED 0.35
Compound (SMILES): CCO[C@H](Cc1ccc(CCC(OC(=S)NCCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: ANDWFMXOLLQHHC-SSYAZFEXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 491.65, ALogP 5.53, HBA 4, HBD 2, PSA 67.79, QED 0.31
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(OC(=S)NCCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: ANDWFMXOLLQHHC-GEVKEYJPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 491.65, ALogP 5.53, HBA 4, HBD 2, PSA 67.79, QED 0.31
Compound (SMILES): CCO[C@H](Cc1ccc(CCC(OC(=S)NCc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1)C(=O)O
InChIKey: RJBMVGPWWMWGNI-YPJJGMIRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 533.73, ALogP 6.78, HBA 4, HBD 2, PSA 67.79, QED 0.25
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(OC(=S)NCc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1)C(=O)O
InChIKey: RJBMVGPWWMWGNI-XIJSCUBXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 533.73, ALogP 6.78, HBA 4, HBD 2, PSA 67.79, QED 0.25
Compound (SMILES): CCNC(=S)OC(CCc1ccc(C[C@H](OCC)C(=O)O)cc1)c1ccccc1
InChIKey: ZOHQSCNHRHDDJA-LBAQZLPGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 415.56, ALogP 4.3, HBA 4, HBD 2, PSA 67.79, QED 0.53
Compound (SMILES): CCCNC(=S)OC(CCc1ccc(C[C@H](OCC)C(=O)O)cc1)c1ccccc1
InChIKey: YPMQGWDAIMUHGN-KEKNWZKVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 429.58, ALogP 4.69, HBA 4, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): CCCCNC(=S)OC(CCc1ccc(C[C@H](OCC)C(=O)O)cc1)c1ccccc1
InChIKey: JFTBKMDJSWUJRO-WCSIJFPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 443.61, ALogP 5.08, HBA 4, HBD 2, PSA 67.79, QED 0.33
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(OC(=S)NCC2CCCCC2)c2ccccc2)cc1)C(=O)O
InChIKey: RGZOJUIBEVPUBK-AMVUTOCUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 483.67, ALogP 5.86, HBA 4, HBD 2, PSA 67.79, QED 0.37
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(O)c2ccccc2)cc1)C(=O)O
InChIKey: HFOVQASTMIIFQS-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 328.41, ALogP 3.39, HBA 3, HBD 2, PSA 66.76, QED 0.74
Compound (SMILES): CCO[C@@H](Cc1ccc(CCC(OC(=O)NCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: LLUHFZCVLVLENB-AMVUTOCUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 461.56, ALogP 5.32, HBA 4, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): CCO[C@@H](Cc1ccc(CCCOC(=S)NCc2ccccc2)cc1)C(=O)O
InChIKey: USPTZSXVIKAREO-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 401.53, ALogP 3.74, HBA 4, HBD 2, PSA 67.79, QED 0.44
Compound (SMILES): CCO[C@@H](Cc1ccc(OCC(OC(=S)NCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIKey: DZAUZMTZRSMYAI-SKCDSABHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in CV1 cells by GAL4 transactivation assay after 24 hrs
Measurement: EC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 479.6, ALogP 4.93, HBA 5, HBD 2, PSA 77.02, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccccn1
InChIKey: JGXHIVBAKQWZHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.79, ALogP 3.43, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1cccnc1
InChIKey: UWOUZWGUADFEJS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.79, ALogP 3.43, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccncc1
InChIKey: RDCNEJGSOLCHQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 326.79, ALogP 3.43, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CC1C=C2OCOC2=C(CCn2nccc2C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SWFNWUPRJMPYDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 4.36, HBA 5, HBD 1, PSA 65.38, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccc(F)c(F)c1
InChIKey: NYXWBCCABNTOHP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.78, ALogP 4.31, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): COc1ccc(CCn2nccc2C(=O)Nc2ccc(Cl)cc2)cc1OC
InChIKey: JPFXCNWNCKMRRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 4.05, HBA 5, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1cnoc1
InChIKey: VNEZUFFYPVNFQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.75, ALogP 3.02, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1noc2ccccc12
InChIKey: JNVJONNEWQUJDS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.17, HBA 5, HBD 1, PSA 72.95, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1c[nH]cn1
InChIKey: GLBKHCBIGFSSDN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.76, ALogP 2.75, HBA 4, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccnn1CCc1ccncc1
InChIKey: ZAMPINLTBPKGEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 360.34, ALogP 3.79, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): CCc1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1
InChIKey: SWHBXSXTFLWDOB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 320.4, ALogP 3.34, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccnn1CCc1ccncc1
InChIKey: PPTQGESVTYQYST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 376.34, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)c1ccnn1CCc1ccncc1
InChIKey: JPYJLCWJVPPQLC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 376.34, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)Cl)c1)c1ccnn1CCc1ccncc1
InChIKey: ZYNVSINHORTDLH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.79, ALogP 3.94, HBA 5, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1
InChIKey: AGXYJGOJFCYJET-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 348.45, ALogP 4.07, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1
InChIKey: MXTUGQFJAIVHPO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 334.42, ALogP 3.9, HBA 4, HBD 1, PSA 59.81, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1ccnn1CCc1ccncc1
InChIKey: ZQMOJOUXEQJPKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 368.44, ALogP 4.44, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnn1CCc1ccncc1
InChIKey: UJTNKVJVBJAUGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 4.57, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccnn1CCc1ccncc1
InChIKey: XWEDFPBVINMQJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 4.35, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccnn1CCc1ccncc1
InChIKey: UXBBSNXOJUJAHD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 343.39, ALogP 3.32, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccnn1CCc1ccncc1
InChIKey: PHQCLGWHZXXATF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.65, HBA 5, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)c1ccnn1CCc1ccncc1
InChIKey: INNPANJJWBVKGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.65, HBA 5, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccnn1CCc1ccncc1
InChIKey: DJJYHZWDFKFCCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.78, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1ccnn1CCc1ccncc1
InChIKey: LMEHSVKTVLMKTO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.78, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccnn1CCc1ccncc1
InChIKey: WTMHZXCWPPHFNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.23, ALogP 4.08, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1OC
InChIKey: WWNRAVJSUQOMKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 352.39, ALogP 2.79, HBA 6, HBD 1, PSA 78.27, QED 0.71
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)n(CCc2ccncc2)n1
InChIKey: JLBOPYOYNAUDRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 340.81, ALogP 3.73, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n(CCc2ccncc2)n1
InChIKey: DSQXDCOUMXLWBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.37, ALogP 3.98, HBA 5, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): Cc1nn(CCc2ccncc2)c(C(=O)Nc2ccc(Cl)cc2)c1C
InChIKey: QXAAHBYYWKTSEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.84, ALogP 4.04, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): Cc1nn(CCc2ccncc2)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1C
InChIKey: PLMVMDVXAIKLJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.39, ALogP 4.29, HBA 5, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2n1CCc1ccncc1
InChIKey: ZTPQSJRVUNOPLR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.86, ALogP 5.18, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2ccccc2n1CCc1ccncc1
InChIKey: CADQDVLTKKUDEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.41, ALogP 5.43, HBA 4, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nccn1CCc1ccncc1
InChIKey: OFWSGBWSZRZVNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 326.79, ALogP 3.43, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nccn1CCc1ccncc1
InChIKey: WYMKZFJEWIGFNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 360.34, ALogP 3.79, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nccn1CCc1ccncc1
InChIKey: GZHVVLBJMXPWOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.34, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): CCCCCCC1(c2ccc(-c3cc(C)cc(C)c3)c(O)c2)CC1
InChIKey: UWSRGZKDCQTRNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 322.49, ALogP 6.68, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): CCCCCCC1(c2ccc(-c3cc(C)cc(C)c3)c(O)c2)CCCC1
InChIKey: BPDUKOOBZHBPTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 350.55, ALogP 7.46, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): CN(Cc1ccccc1)Cc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: ZUOWRTNMBWVLDP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 430.77, ALogP 6.31, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CCCCCCC1(c2ccc(-c3cc(C)cc(C)c3)c(O)c2)CCCCC1
InChIKey: FQXHXCCEMXXMEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 364.57, ALogP 7.85, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2nccn2CCc2ccncc2)cc1
InChIKey: IEXXSKYIEAIGJM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 348.45, ALogP 4.07, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): Clc1ccc(COc2ccc(Br)cc2CN2CCCC2)cc1
InChIKey: FIIVPUQAOXHOJD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.71, ALogP 5.28, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1nccn1CCc1ccncc1
InChIKey: OKBDLJGOXQKXRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 394.78, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): Clc1ccc(COc2ccc(Br)cc2CN2CCOCC2)cc1
InChIKey: JUKUHNUKMFGLIK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5/CD4 expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.71, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nc2ccccc2n1CCc1ccncc1
InChIKey: RFZRAPHBUCHNTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.85, ALogP 4.58, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): COC(=O)C(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: RNYZUXUUYUNVSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 298.38, ALogP 4.13, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nc2ccccc2n1CCc1ccncc1
InChIKey: VLLMKJWVQDJUPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.4, ALogP 4.82, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): Clc1ccc(COc2ccc(Br)cc2CN2CCNCC2)cc1
InChIKey: LNRVEHHAKRFSJX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.73, ALogP 4.09, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1nc2ccccc2n1CCc1ccncc1
InChIKey: JLJQXGIPZWPNBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.84, ALogP 5.6, HBA 4, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): COC(=O)CCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
InChIKey: MEQFGAHLVVEHPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from cloned human CB1 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 326.44, ALogP 4.91, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): CCN1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: RLROVNONCYRVPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.78, ALogP 4.82, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nnnn1CCc1ccncc1
InChIKey: LDKBYKZJBJZJKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 328.76, ALogP 2.22, HBA 6, HBD 1, PSA 85.59, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nnnn1CCc1ccncc1
InChIKey: ZASYBODFQONKMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.32, ALogP 2.58, HBA 6, HBD 1, PSA 85.59, QED 0.75
Compound (SMILES): O=C1CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1
InChIKey: IRHTWLKWBXJAQQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 receptor expressed in HEK293 cells co-expressing CD4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.72, ALogP 4.85, HBA 3, HBD 0, PSA 29.54, QED 0.71