lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=Cc1c(-c2cccc3cc[nH]c23)cc2c(c1C)NC(C)(C)[C@H](O)[C@H]2C
InChIKey: PIYPSTIVNHVVBW-RCDICMHDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity relative to Dexamethasone
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 346.47, ALogP 5.45, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): C[C@H]1c2c(Cl)c(-c3cccc4cc[nH]c34)cc(F)c2NC(C)(C)[C@@H]1O
InChIKey: LLXFDJBUWABDDG-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity relative to Dexamethasone
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.84, ALogP 5.3, HBA 2, HBD 3, PSA 48.05, QED 0.55
Compound (SMILES): C[C@H]1c2cc(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O
InChIKey: FXAJZMRVNZSWPK-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity relative to Dexamethasone
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 342.39, ALogP 4.78, HBA 2, HBD 3, PSA 48.05, QED 0.6
Compound (SMILES): C[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O
InChIKey: XRYJPXTUVITKHR-ZRNGKTOUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity relative to Dexamethasone
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 360.38, ALogP 4.92, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): C[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(Cl)c2NC(C)(C)[C@@H]1O
InChIKey: OKAULKUIKJJWBO-ZRNGKTOUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity relative to Dexamethasone
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 376.83, ALogP 5.44, HBA 2, HBD 3, PSA 48.05, QED 0.5
Compound (SMILES): C[C@H]1c2c(cc(Cl)c(-c3cccc4cc[nH]c34)c2Cl)NC(C)(C)[C@@H]1O
InChIKey: YGMLWTSGRUHJEE-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity relative to Dexamethasone
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 375.3, ALogP 5.81, HBA 2, HBD 3, PSA 48.05, QED 0.5
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1O
InChIKey: KEOBSGVCNPPEQR-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in african green monkey CV1 cells transfected with luciferase gene linked to MMTV promoter assessed as induction of luciferase transactivation activity relative to Dexamethasone
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 342.39, ALogP 4.78, HBA 2, HBD 3, PSA 48.05, QED 0.6
Compound (SMILES): c1cnc2nc(-c3ccc4[nH]ncc4c3)cn2c1
InChIKey: CPGKMMMSMJKHDL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 235.25, ALogP 2.27, HBA 4, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): c1ccc(-c2c(-c3ccc4[nH]ncc4c3)nc3ncccn23)cc1
InChIKey: KSDORXSBAJOQKH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 311.35, ALogP 3.94, HBA 4, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: LYYSRRLDPCPRDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 215.28, ALogP 2.99, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Nc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: IHKNEMYSHFRMOS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): CCNc1nc(-c2ccc3[nH]ncc3c2)cs1
InChIKey: PYHCYHNXLIEWSB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 244.32, ALogP 3.12, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): c1ccc(Nc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: CTJAMSGCMYAVCZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.37, ALogP 4.43, HBA 4, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): c1ccc(CNc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: QVWKRMXAYICTFS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki > 5450 nM (pChEMBL 5.263999938964844)
Descriptors: MW 306.39, ALogP 4.3, HBA 4, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): c1ccc(CCNc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1
InChIKey: CULJEMIZFZIMCZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 320.42, ALogP 4.34, HBA 4, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): c1ccc(Nc2nc(-c3ccc4[nH]ncc4c3)c(-c3ccccc3)s2)cc1
InChIKey: TYVWUBVBBNANOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 368.46, ALogP 6.1, HBA 4, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): c1ccc(CNc2nc(-c3ccc4[nH]ncc4c3)c(-c3ccccc3)s2)cc1
InChIKey: YJSIMMVEIYLSHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 382.49, ALogP 5.97, HBA 4, HBD 2, PSA 53.6, QED 0.39
Compound (SMILES): c1ccn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2c1
InChIKey: GJTDOHMDTQOMGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki = 2307 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.42, ALogP 4.62, HBA 4, HBD 2, PSA 58.01, QED 0.58
Compound (SMILES): c1cnc2nc(-c3ccc4[nH]ncc4c3)c(NC3CCCCC3)n2c1
InChIKey: CALAEFSQWBJMDU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 332.41, ALogP 4.02, HBA 5, HBD 2, PSA 70.9, QED 0.59
Compound (SMILES): CC(C)Nc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12
InChIKey: DYSRECIVMDGUQU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 292.35, ALogP 3.09, HBA 5, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): CCCCNc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12
InChIKey: ZAOAKWGRHJIYTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 306.37, ALogP 3.48, HBA 5, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): Clc1ccc(Nc2c(-c3ccc4[nH]ncc4c3)nc3ncccn23)cc1
InChIKey: SENUIYRNLCTXDG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 360.81, ALogP 4.67, HBA 5, HBD 2, PSA 70.9, QED 0.49
Compound (SMILES): c1cn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2s1
InChIKey: HENXDAXZQIPSPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki = 1292 nM (pChEMBL 5.889999866485596)
Descriptors: MW 337.45, ALogP 4.68, HBA 5, HBD 2, PSA 58.01, QED 0.57
Compound (SMILES): CN(C)CCn1cnc(-c2ccc(F)cc2)c1-c1ccc2[nH]ncc2c1
InChIKey: BMFRTFUXTDHARJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki > 5450 nM (pChEMBL 5.263999938964844)
Descriptors: MW 349.41, ALogP 3.79, HBA 4, HBD 1, PSA 49.74, QED 0.6
Compound (SMILES): Fc1ccc(-c2ncn(CCN3CCOCC3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: RVPSPMYVDLPRIK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki > 5450 nM (pChEMBL 5.263999938964844)
Descriptors: MW 391.45, ALogP 3.56, HBA 5, HBD 1, PSA 58.97, QED 0.57
Compound (SMILES): Fc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: HLFSCVDUUVJVCD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki > 5450 nM (pChEMBL 5.263999938964844)
Descriptors: MW 405.48, ALogP 3.95, HBA 5, HBD 1, PSA 58.97, QED 0.53
Compound (SMILES): Fc1ccc(-c2ncn(C3CCN(Cc4ccccc4)C3)c2-c2ccc3[nH]ncc3c2)cc1
InChIKey: PJNPAVYZHHPABL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki > 5450 nM (pChEMBL 5.263999938964844)
Descriptors: MW 437.52, ALogP 5.68, HBA 4, HBD 1, PSA 49.74, QED 0.38
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: DGLDUQZIRFLLRH-QVWWMRLHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human cloned NK2 receptor
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 564.56, ALogP 6.04, HBA 3, HBD 1, PSA 52.65, QED 0.36
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCN(S(=O)(=O)N(C)C)CC1
InChIKey: JEZKKPXWSVQUPH-NBGIEHNGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human cloned NK2 receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 557.52, ALogP 3.47, HBA 4, HBD 0, PSA 64.17, QED 0.5
Compound (SMILES): O=C1NC(=O)c2cc(C#Cc3ccccc3)ccc21
InChIKey: RTUKPSOCDCOAMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 247.25, ALogP 1.97, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): O=C1CCOc2cc(C#Cc3ccccc3)ccc21
InChIKey: DEJKPJRVYDIZTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 248.28, ALogP 3.05, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): O=C1NCc2cc(C#Cc3ccccc3)ccc21
InChIKey: CMSWIWJBEZTKAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 233.27, ALogP 2.33, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): O=C1NCCc2cc(C#Cc3ccccc3)ccc21
InChIKey: BOVJHNHRQNCDEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 247.3, ALogP 2.37, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): O=C1CCOc2cc(OCc3cccc(Cl)c3)ccc21
InChIKey: OTBSGUYCPXCRBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 35.26 nM (pChEMBL 7.449999809265137)
Descriptors: MW 288.73, ALogP 3.88, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): O=C1CCOc2cc(OCc3cccc(F)c3)ccc21
InChIKey: BITVMUKEYJGEDS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 52.65 nM (pChEMBL 7.28000020980835)
Descriptors: MW 272.27, ALogP 3.37, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): Cc1cccc(COc2ccc3c(c2)OCCC3=O)c1
InChIKey: DWCHXBLBFRYLBN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 51.37 nM (pChEMBL 7.289999961853027)
Descriptors: MW 268.31, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): O=C1CCOc2cc(OCc3ccc(F)cc3)ccc21
InChIKey: NQSKQOBQOSSMQQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 272.27, ALogP 3.37, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): O=C1CCOc2cc(COc3ccccc3)ccc21
InChIKey: LOURISIOISPYCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of human mGlu7 receptor expressed in HEK293 cells by fluorescent Ca2+ assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.28, ALogP 3.23, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): O=C(Oc1ccc2c(c1)OCCC2=O)c1ccccc1
InChIKey: NBOAWMUWUXJPTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Positive allosteric modulation of human mGlu8 receptor expressed in HEK293 cells by fluorescent Ca2+ assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.87, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): COc1ccc2cc([C@](O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: FJJLMFGGWNDUMR-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 3.46, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): CC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: HVVULDASPWETLY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.38, ALogP 3.66, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: AXNQQSNSHKSLDU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP 3.41, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CNC(=O)Nc1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: UARNBGAVALRVSI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 338.41, ALogP 3.21, HBA 3, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): COC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: RRHVEQWMOKQMRJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.38, ALogP 3.24, HBA 4, HBD 2, PSA 75.21, QED 0.72
Compound (SMILES): CC(C)C(O)(c1ccc2cc(C(N)=O)ccc2c1)c1c[nH]cn1
InChIKey: TYNRBNIVUWDJAR-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 309.37, ALogP 2.55, HBA 3, HBD 3, PSA 92, QED 0.69
Compound (SMILES): CNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: XEYZCKZMDNQROP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 assessed as conversion of testosterone into 6-hydroxytestosterone after 30 mins by HPLC analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.4, ALogP 2.81, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CCNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: JYTGSYXSDJJCCR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 337.42, ALogP 3.2, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CCCNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: GICBPQGKGLLFIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 351.45, ALogP 3.59, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): CC(C)NC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: XVSPNIQMNAPNKK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 351.45, ALogP 3.59, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): CNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1Cl
InChIKey: APPKRPXUNINZJS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.84, ALogP 3.47, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1C
InChIKey: AMRRJPLOMQHTQO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 3.12, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CNC(=O)c1cc2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2cc1C
InChIKey: OQFYRLCZKWVBHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 337.42, ALogP 3.12, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CC(C)C(O)(c1ccc2c3c(ccc2c1)C(=O)NC3)c1c[nH]cn1
InChIKey: JJPKQUVDOTUNRO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 321.38, ALogP 2.7, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(C)C(O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1c[nH]cn1
InChIKey: UCYQUZAJMGMKEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(C)C(O)(c1ccc2cc3c(cc2c1)CNC3=O)c1c[nH]cn1
InChIKey: RTMHSNZDMYWGTC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 2.7, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(C)C(O)(c1ccc2cc3c(cc2c1)CN(C)C3=O)c1c[nH]cn1
InChIKey: LQWYAFZMARIARA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(C)[C@](O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1c[nH]cn1
InChIKey: UCYQUZAJMGMKEU-FQEVSTJZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(C)[C@@](O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1c[nH]cn1
InChIKey: UCYQUZAJMGMKEU-HXUWFJFHSA-N
Target: Cytochrome P450c11B3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64546
Assay: Inhibition of 11-hydroxylase activity in Sprague-Dawley rat adrenal gland
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(=O)c1nccc2c1[nH]c1ccccc12
InChIKey: NXZSUJKPVSDFNF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 2.92, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BXWYQMPOVCJLIS-NOLJZWGESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 431.48, ALogP 2.73, HBA 5, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1
InChIKey: PYXREBXMIVNEAI-FQELHTAISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 408.51, ALogP 3.71, HBA 3, HBD 1, PSA 63.4, QED 0.79
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccccc1C(F)(F)F
InChIKey: AAMGFBVEDVRXBV-WIBUTAKZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 476.51, ALogP 4.73, HBA 3, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccc(C#N)c1
InChIKey: JBPOWPBJAYCLOX-ZWDAVXSWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 69000 nM (pChEMBL 4.160999774932861)
Descriptors: MW 433.52, ALogP 3.59, HBA 4, HBD 1, PSA 87.19, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(C#N)cc1
InChIKey: HQBZXJJJLPCUFA-ZWDAVXSWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.52, ALogP 3.59, HBA 4, HBD 1, PSA 87.19, QED 0.75
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FGSQZCONGXWKQY-CFCCAZDESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 423.53, ALogP 3.3, HBA 4, HBD 2, PSA 89.42, QED 0.7
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: FFZPNDJBLXYDHE-SOIKWTOOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.51, ALogP 4.61, HBA 4, HBD 1, PSA 72.63, QED 0.57
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccc(C(N)=O)c1
InChIKey: FWKVIWIXXGHRSD-CFCCAZDESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 451.54, ALogP 2.81, HBA 4, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(C(N)=O)cc1
InChIKey: IPNXBEZLTRGXIE-CFCCAZDESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 451.54, ALogP 2.81, HBA 4, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(F)cc1F
InChIKey: PHMVETVDLLQURM-YXKFXFPPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 444.49, ALogP 3.99, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2cnco2)cc1
InChIKey: JDYTXELXHKVAIL-AYPBNUJASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 475.56, ALogP 4.37, HBA 5, HBD 1, PSA 89.43, QED 0.55
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(-c2csnn2)cc1
InChIKey: LFMOFKVNOWMXMZ-YIFZBPKDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.62, ALogP 4.23, HBA 6, HBD 1, PSA 89.18, QED 0.53
Compound (SMILES): O=C(O)CCNCCCc1ccc(OCCCCCc2ccccc2)cc1
InChIKey: LXQCLILJSSCULX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as intracellular calcium levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.48
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2C)C1
InChIKey: NMYCPGLFRHGTSV-ASASOQJESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 481.6, ALogP 4.56, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC(C)[C@]1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](N[C@@H]2CCOC[C@@H]2C)C1
InChIKey: NMYCPGLFRHGTSV-VUHNXCBZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 481.6, ALogP 4.56, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: DNPRHSLKGYTIJX-GUAAGHCTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.63, ALogP 4.95, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
InChIKey: VBMPRCMEFUCQPO-SJHORNLWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497.6, ALogP 3.94, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: MMFPYPNUFANCKT-ZSTWQFLISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIKey: DQWSENNLMPJNRJ-WHLIWEHUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 498.59, ALogP 3.34, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIKey: YJGRIVQJUHTIGN-KCESLBEFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of labeled MIP-1beta from human CCR5 receptor
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 499.58, ALogP 2.73, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): Cc1[nH]ncc1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: LAMNDLIMRMDCDY-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 412.51, ALogP 2.75, HBA 4, HBD 2, PSA 92.08, QED 0.76
Compound (SMILES): Cn1cnc(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: SGRADAQTYSAZBP-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.51, ALogP 2.45, HBA 5, HBD 1, PSA 81.22, QED 0.79
Compound (SMILES): Cc1oncc1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: SQGLJTKBJURTAA-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.49, ALogP 3.01, HBA 5, HBD 1, PSA 89.43, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)s1
InChIKey: BRLHTCYEDPONCO-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 486.61, ALogP 3.44, HBA 6, HBD 2, PSA 105.39, QED 0.62
Compound (SMILES): CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1cccnc1
InChIKey: SVWPUHXARPXPOH-WIBUTAKZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.5, ALogP 3.11, HBA 4, HBD 1, PSA 76.29, QED 0.8
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: JLHWRIRKEBHAQS-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.52, ALogP 3.32, HBA 5, HBD 1, PSA 89.43, QED 0.76
Compound (SMILES): CCN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1c(C)noc1C
InChIKey: YANSIERJWDUHRY-XFQXTVEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.54, ALogP 3.71, HBA 5, HBD 1, PSA 89.43, QED 0.71
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: PYOJZIDWXSXEQM-QFZRFWILSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.62, ALogP 4.89, HBA 5, HBD 1, PSA 89.43, QED 0.47
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XCWPEJRDJHVUNU-OZOXKJRCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.57, ALogP 5.03, HBA 5, HBD 1, PSA 89.43, QED 0.47
Compound (SMILES): CCN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(C)(=O)=O
InChIKey: HTQUXMHARCVJED-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.47, ALogP 2.67, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GJFPOKRDCKMHQY-NQSCKRDGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.54, ALogP 3.86, HBA 3, HBD 1, PSA 63.4, QED 0.74
Compound (SMILES): CS(=O)(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: WBUYZLAIVPLMAB-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.49, ALogP 4, HBA 3, HBD 1, PSA 63.4, QED 0.62
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: ONALMBFBMOZHSN-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 2.87, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: ONALMBFBMOZHSN-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 310.39, ALogP 2.87, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(C)C(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: UADBUNNUDNCSNG-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.44, ALogP 3.51, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CN(C(=O)C(C)(C)C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XUVZILXTMHUZNS-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.47, ALogP 3.9, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CN(C(=O)CCN)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NRZHABHJABWKHC-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.43, ALogP 2.2, HBA 3, HBD 2, PSA 72.35, QED 0.83
Compound (SMILES): CN(C(=O)CCC(=O)O)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: LURBQPNARFKMJP-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.42, ALogP 2.72, HBA 3, HBD 2, PSA 83.63, QED 0.78
Compound (SMILES): CN(C(=O)c1cccnc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: OPHYBCBINOHLIH-LXGCGDOSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.45, ALogP 3.56, HBA 3, HBD 1, PSA 59.22, QED 0.87
Compound (SMILES): CN(C(=O)c1csnn1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NDODKZUMWUDXJB-DJSGYFEHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 380.46, ALogP 3.02, HBA 5, HBD 1, PSA 72.11, QED 0.87
Compound (SMILES): CN(C(=O)c1ccno1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: IDGAWOHGRIKCMX-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.41, ALogP 3.15, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): CN(C(=O)c1c[nH]c2ccccc12)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: UBQLHRIDEPRNOO-YBOAYWMSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 411.5, ALogP 4.65, HBA 2, HBD 2, PSA 62.12, QED 0.64
Compound (SMILES): Cc1noc(C)c1C(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GZZJGNXXRICIGM-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 391.46, ALogP 3.77, HBA 4, HBD 1, PSA 72.36, QED 0.84
Compound (SMILES): Cn1ccc(C(=O)N(C)[C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)n1
InChIKey: GKRYDWZPJSMUJG-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.45, ALogP 2.9, HBA 4, HBD 1, PSA 64.15, QED 0.87
Compound (SMILES): CCN(C(C)=O)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: HBNPZSOWWHBCOH-MZMPZRCHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.42, ALogP 3.26, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CC(=O)N(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XQDSNDVAQICDHA-JMUQELJHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.49, ALogP 4.44, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): CC(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: XJOZSTAKOGCPHX-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.44, ALogP 4.58, HBA 2, HBD 1, PSA 46.33, QED 0.67
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCC(F)(F)C2)CC1
InChIKey: GBJJZFBVFIXPDI-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 344.4, ALogP 3.73, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCC(F)(F)C2)CC1
InChIKey: GBJJZFBVFIXPDI-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.4, ALogP 3.73, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIKey: DMNMXJKWEZEVSV-ISTRZQFTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.44, ALogP 3.52, HBA 5, HBD 1, PSA 59.97, QED 0.76
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIKey: DMNMXJKWEZEVSV-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.44, ALogP 3.52, HBA 5, HBD 1, PSA 59.97, QED 0.76
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCCCC2)CC1
InChIKey: UBUHLLTVKBEOMA-DKSSEZFCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 322.44, ALogP 3.88, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCCCC2)CC1
InChIKey: UBUHLLTVKBEOMA-LSBZLQRGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 322.44, ALogP 3.88, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): NC(=O)C1CCCN([C@H]2CC[C@@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-AWZJZPIZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)C1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-UPFHGQHHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)[C@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-AGGDQXJMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)[C@@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: FBQPVRNOIUERMB-BCXHYRKLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.47, ALogP 2.59, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): NC(=O)O[C@@H]1CCCN([C@H]2CC[C@H]([C@H](N)Cc3cc(F)ccc3F)CC2)C1
InChIKey: VQWNDNUDIOMNPV-VVHMCBODSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 381.47, ALogP 2.95, HBA 4, HBD 2, PSA 81.58, QED 0.82
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCC[C@@H](O)C2)CC1
InChIKey: RMXOUPIDCOTMSF-VVHMCBODSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 338.44, ALogP 2.85, HBA 3, HBD 2, PSA 49.49, QED 0.89
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](NCCCC(F)(F)F)CC1
InChIKey: KZDLVPSWMDBGSX-SRCQZFHVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 364.4, ALogP 4.33, HBA 2, HBD 2, PSA 38.05, QED 0.56
Compound (SMILES): CN(Cc1ccc(C#N)cc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: NATRUDIFDYPBSP-JMUQELJHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.49, ALogP 4.4, HBA 3, HBD 1, PSA 53.05, QED 0.8
Compound (SMILES): CN(Cc1cccc(C#N)c1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: HYRVBUOVRJKNRT-JMUQELJHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.49, ALogP 4.4, HBA 3, HBD 1, PSA 53.05, QED 0.8
Compound (SMILES): CCN(Cc1ccccc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: QUWKQLILDNQOAB-JMUQELJHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 372.5, ALogP 4.92, HBA 2, HBD 1, PSA 29.26, QED 0.75
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N(CCCC(F)(F)F)Cc2ccccc2)CC1
InChIKey: SBALHHSRJPLVIC-ZFJSRUIDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 6.24, HBA 2, HBD 1, PSA 29.26, QED 0.45
Compound (SMILES): CC(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: GHJQMOHMNJXRSC-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.33, ALogP 2.09, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CS(=O)(=O)N1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIKey: QFYSNXQHVXXSSR-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 318.39, ALogP 1.51, HBA 3, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccccn2)CC1
InChIKey: JLLYEEBXCMXDOK-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2cccnc2)CC1
InChIKey: OQPAUPGYUAEVCV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccncc2)CC1
InChIKey: BDKLBVJOAHIRMK-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 317.38, ALogP 3.15, HBA 3, HBD 1, PSA 42.15, QED 0.94
Compound (SMILES): N#Cc1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: FUAFKUHWQPVRHZ-LJQANCHMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 342.39, ALogP 3.02, HBA 4, HBD 1, PSA 65.94, QED 0.93
Compound (SMILES): Cc1ccc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c(C)n1
InChIKey: OEBLNQRBMMRVDK-LJQANCHMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 345.44, ALogP 3.76, HBA 3, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ccc(F)nc2)CC1
InChIKey: QQVUXENLUIUCMJ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 335.37, ALogP 3.29, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CCOC(=O)c1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: WORSZPDWEGVQNR-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 389.45, ALogP 3.32, HBA 5, HBD 1, PSA 68.45, QED 0.77
Compound (SMILES): NOC(=O)c1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIKey: FGSRUDZYLYKIIO-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 376.41, ALogP 2.18, HBA 6, HBD 2, PSA 94.47, QED 0.78
Compound (SMILES): N[C@H](Cc1cc(F)ccc1F)C1CCN(c2ncccn2)CC1
InChIKey: AXNVOZYZWQKYNZ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 318.37, ALogP 2.54, HBA 4, HBD 1, PSA 55.04, QED 0.94