lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2F)C1=O)c1ccccc1
InChIKey: UIDYYYMYPYUWNE-UEWHNOOISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 637.47, ALogP 8.18, HBA 3, HBD 1, PSA 49.41, QED 0.16
Compound (SMILES): C[C@@H](NC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1
InChIKey: BIHOXSFRMNVXGX-BPADPFCFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 619.48, ALogP 8.04, HBA 3, HBD 1, PSA 49.41, QED 0.2
Compound (SMILES): C[C@@H](NC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2cccnc2)C1=O)c1ccccc1
InChIKey: KQYDPVOKMJJFAX-QYWNIODHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 552.47, ALogP 6.42, HBA 4, HBD 1, PSA 62.3, QED 0.26
Compound (SMILES): C[C@@H](NC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O)c1ccccc1
InChIKey: VNRNRYHDZHHYIZ-DMDVIOLWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by fluorescence polarization binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 569.5, ALogP 6.11, HBA 5, HBD 1, PSA 67.23, QED 0.23
Compound (SMILES): Cl.N=C(N)Nc1cccc(C(=O)c2ccc(NC(=N)Nc3ccccc3)cc2)c1
InChIKey: BNPHEOBDZPHZAF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.43, ALogP 3.68, HBA 3, HBD 6, PSA 126.88, QED 0.23
Compound (SMILES): Cl.N=C(N)Nc1cccc(Cc2ccc(NC(=N)Nc3ccccc3)cc2)c1
InChIKey: WEGADVXTSJKCEF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.45, ALogP 4.04, HBA 2, HBD 6, PSA 109.81, QED 0.31
Compound (SMILES): Cl.N=C(N)Nc1cccc(Nc2ccc(NC(=N)Nc3ccccc3)cc2)c1
InChIKey: QLVBDLFRVXEZHN-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.44, ALogP 4.19, HBA 3, HBD 7, PSA 121.84, QED 0.27
Compound (SMILES): Cl.N=C(N)Nc1ccc(Oc2cccc(NC(=N)Nc3ccccc3)c2)cc1
InChIKey: GDLKLCDUZGZKJG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.42, ALogP 4.24, HBA 3, HBD 6, PSA 119.04, QED 0.3
Compound (SMILES): Cl.N=C(N)Nc1ccc(Cc2cccc(NC(=N)Nc3ccccc3)c2)cc1
InChIKey: ZSBJZWDEEGONBX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.45, ALogP 4.04, HBA 2, HBD 6, PSA 109.81, QED 0.31
Compound (SMILES): Cl.N=C(N)Nc1cccc(Oc2ccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: LTCVKSXOTRNRIJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.86, ALogP 5.92, HBA 3, HBD 6, PSA 119.04, QED 0.21
Compound (SMILES): Cl.N=C(N)Nc1cccc(C(=O)c2ccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: PRXGYKRAAPDJRG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.87, ALogP 5.35, HBA 3, HBD 6, PSA 126.88, QED 0.17
Compound (SMILES): Cl.N=C(N)Nc1cccc(Cc2ccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: YSULIOJJTDWRCW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.89, ALogP 5.71, HBA 2, HBD 6, PSA 109.81, QED 0.22
Compound (SMILES): Cl.N=C(N)Nc1cccc(Nc2ccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: MATBQXDQQCLDGG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.88, ALogP 5.87, HBA 3, HBD 7, PSA 121.84, QED 0.19
Compound (SMILES): Cl.N=C(N)Nc1ccc(Oc2cccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1
InChIKey: QJVIHNWOKNXJGR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.86, ALogP 5.92, HBA 3, HBD 6, PSA 119.04, QED 0.21
Compound (SMILES): Cl.N=C(N)Nc1ccc(Cc2cccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc1
InChIKey: JFKMNZBPIYBHTL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.89, ALogP 5.71, HBA 2, HBD 6, PSA 109.81, QED 0.22
Compound (SMILES): CC(=O)Nc1cccc(Oc2ccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.Cl
InChIKey: YTYJKENVZMMTBN-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.86, ALogP 6.57, HBA 3, HBD 4, PSA 86.24, QED 0.26
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc(NC(=N)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.Cl
InChIKey: YYJJZOWBYXBMBO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human recombinant casein kinase-1 delta using casein as substrate after 60 mins by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.88, ALogP 6.52, HBA 3, HBD 5, PSA 89.04, QED 0.22
Compound (SMILES): O=C(c1cnccc1Oc1cccc2ccccc12)N1CCN(C2CC2)c2ccccc21
InChIKey: GIKLKUKUHWEEDL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 421.5, ALogP 5.66, HBA 4, HBD 0, PSA 45.67, QED 0.43
Compound (SMILES): O=C(c1cnccc1Oc1ccc2ccccc2c1)N1CCN(C2CC2)c2ccccc21
InChIKey: QFEORMHUMOYISV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 421.5, ALogP 5.66, HBA 4, HBD 0, PSA 45.67, QED 0.43
Compound (SMILES): O=C(c1cnccc1Oc1cccc2ncccc12)N1CCN(C2CC2)c2ccccc21
InChIKey: PROWSSANIATLQT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.49, ALogP 5.05, HBA 5, HBD 0, PSA 58.56, QED 0.46
Compound (SMILES): O=C(c1cnccc1Oc1ccc2ncccc2c1)N1CCN(C2CC2)c2ccccc21
InChIKey: AXZYYCXRZMBVEK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 422.49, ALogP 5.05, HBA 5, HBD 0, PSA 58.56, QED 0.46
Compound (SMILES): O=C(c1cnccc1Oc1ccc2cccnc2c1)N1CCN(C2CC2)c2ccccc21
InChIKey: GEMAUICASOBLMZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 422.49, ALogP 5.05, HBA 5, HBD 0, PSA 58.56, QED 0.46
Compound (SMILES): O=C(c1cnccc1Oc1cccc2cccnc12)N1CCN(C2CC2)c2ccccc21
InChIKey: LZCOGQJCRULDJL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 422.49, ALogP 5.05, HBA 5, HBD 0, PSA 58.56, QED 0.46
Compound (SMILES): O=C(c1cnccc1Oc1ccc2occc2c1)N1CCN(C2CC2)c2ccccc21
InChIKey: KYBOAWZHMHJXLA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 411.46, ALogP 5.25, HBA 5, HBD 0, PSA 58.81, QED 0.46
Compound (SMILES): O=C(c1cnccc1Oc1ccc2ccoc2c1)N1CCN(C2CC2)c2ccccc21
InChIKey: FKSIHABGGOIYDY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.46, ALogP 5.25, HBA 5, HBD 0, PSA 58.81, QED 0.46
Compound (SMILES): O=C(c1cnccc1Oc1ccc2[nH]ccc2c1)N1CCN(C2CC2)c2ccccc21
InChIKey: KFXAELCMIDEFKA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.48, ALogP 4.98, HBA 4, HBD 1, PSA 61.46, QED 0.52
Compound (SMILES): O=C(c1cnccc1Oc1cccc2[nH]ccc12)N1CCN(C2CC2)c2ccccc21
InChIKey: HHDLXTVOLZUNEX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 410.48, ALogP 4.98, HBA 4, HBD 1, PSA 61.46, QED 0.52
Compound (SMILES): O=C(c1cnccc1Oc1ccc2cc[nH]c2c1)N1CCN(C2CC2)c2ccccc21
InChIKey: GRIJEJYICDLSBY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 410.48, ALogP 4.98, HBA 4, HBD 1, PSA 61.46, QED 0.52
Compound (SMILES): O=C(c1cnccc1Oc1ccc2sccc2c1)N1CCN(C2CC2)c2ccccc21
InChIKey: ISPYSTMOLGIFAH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.53, ALogP 5.72, HBA 5, HBD 0, PSA 45.67, QED 0.42
Compound (SMILES): O=C(c1cnccc1Oc1ccc2ncsc2c1)N1CCN(C2CC2)c2ccccc21
InChIKey: VHUOGBXOCIUGBI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.52, ALogP 5.11, HBA 6, HBD 0, PSA 58.56, QED 0.45
Compound (SMILES): Cc1noc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: QEXDHLVQFHJZIJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 426.48, ALogP 4.95, HBA 6, HBD 0, PSA 71.7, QED 0.46
Compound (SMILES): Cc1noc2cc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)ccc12
InChIKey: KHTHVXWNAFSBLT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.48, ALogP 4.95, HBA 6, HBD 0, PSA 71.7, QED 0.46
Compound (SMILES): O=C(c1cnccc1Oc1cc2ccoc2cc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: UYMILKMRNOZXPJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 445.91, ALogP 5.9, HBA 5, HBD 0, PSA 58.81, QED 0.39
Compound (SMILES): Cc1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: XSQWZZWJHWYIQW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 425.49, ALogP 5.56, HBA 5, HBD 0, PSA 58.81, QED 0.43
Compound (SMILES): Cc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: GKWPRSMFTMKLCV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 459.93, ALogP 6.21, HBA 5, HBD 0, PSA 58.81, QED 0.36
Compound (SMILES): Cc1c(Br)oc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: MXKPEBZFAPYPGB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 538.83, ALogP 6.97, HBA 5, HBD 0, PSA 58.81, QED 0.28
Compound (SMILES): CCOC(=O)c1oc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2c1C
InChIKey: QMYRFJVIMVNOLH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 532, ALogP 6.39, HBA 7, HBD 0, PSA 85.11, QED 0.27
Compound (SMILES): CCOC(=O)c1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: UBILEIIMFLCVCE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 517.97, ALogP 6.08, HBA 7, HBD 0, PSA 85.11, QED 0.29
Compound (SMILES): CCOC(=O)Cc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: ZHJLEBSYCYGBOQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 532, ALogP 6.01, HBA 7, HBD 0, PSA 85.11, QED 0.27
Compound (SMILES): COC(=O)CCc1coc2cc(Cl)c(C(=O)Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: QYYBCTHIUVFMLW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 560.01, ALogP 5.44, HBA 8, HBD 0, PSA 102.18, QED 0.28
Compound (SMILES): Cc1c(C(=O)O)oc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: MEVXQVCFUKETIW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 503.94, ALogP 5.91, HBA 6, HBD 1, PSA 96.11, QED 0.36
Compound (SMILES): O=C(O)c1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: BDBNGUKQXJYWDD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter gene activity incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 1673 nM (pChEMBL 5.78000020980835)
Descriptors: MW 489.92, ALogP 5.6, HBA 6, HBD 1, PSA 96.11, QED 0.39
Compound (SMILES): O=C(O)Cc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: SGNWXKVSGHHLMZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 503.94, ALogP 5.53, HBA 6, HBD 1, PSA 96.11, QED 0.37
Compound (SMILES): O=C(O)CCc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: FDNYQWLSNDFHBJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 517.97, ALogP 5.92, HBA 6, HBD 1, PSA 96.11, QED 0.32
Compound (SMILES): CCOC(=O)CNC(=O)c1oc2cc(Cl)c(C(=O)Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2c1C
InChIKey: XDFHPGCORBLBSQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 617.06, ALogP 4.93, HBA 9, HBD 1, PSA 131.28, QED 0.27
Compound (SMILES): CCOC(=O)CNC(=O)c1coc2cc(Cl)c(C(=O)Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: VVMFKQLKBLLYLF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 1405 nM (pChEMBL 5.849999904632568)
Descriptors: MW 603.03, ALogP 4.62, HBA 9, HBD 1, PSA 131.28, QED 0.29
Compound (SMILES): CCOC(=O)CNC(=O)Cc1coc2cc(Cl)c(C(=O)Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: ZTZXQRSNEBZXKU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 617.06, ALogP 4.55, HBA 9, HBD 1, PSA 131.28, QED 0.27
Compound (SMILES): CCOC(=O)CNC(=O)CCc1coc2cc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: TXNMICNSUCYSEA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 603.08, ALogP 5.51, HBA 8, HBD 1, PSA 114.21, QED 0.24
Compound (SMILES): CCOC(=O)/C=C/c1oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c2c1C
InChIKey: PTIUNFXQKYZPGH-OUKQBFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 558.03, ALogP 6.79, HBA 7, HBD 0, PSA 85.11, QED 0.18
Compound (SMILES): Cc1c(/C=C/C(=O)O)oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c12
InChIKey: HJNONGVGWPNBLK-ZHACJKMWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 529.98, ALogP 6.31, HBA 6, HBD 1, PSA 96.11, QED 0.29
Compound (SMILES): CCOC(=O)CNC(=O)/C=C/c1oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c2c1C
InChIKey: DVOYPVCTWZIMAA-OUKQBFOZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 615.09, ALogP 5.9, HBA 8, HBD 1, PSA 114.21, QED 0.18
Compound (SMILES): Cc1c(/C=C/C(=O)NCC(=O)O)oc2ccc(Cl)c(C(=O)Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c12
InChIKey: BYPOYJAQQHIBLX-ZHACJKMWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 615.04, ALogP 4.85, HBA 8, HBD 2, PSA 142.28, QED 0.21
Compound (SMILES): CCOC(=O)CCc1oc2ccc(Cl)c(C(=O)Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c2c1C
InChIKey: XMQDPHTYQDWLIH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 588.06, ALogP 6.13, HBA 8, HBD 0, PSA 102.18, QED 0.23
Compound (SMILES): Cc1c(CCC(=O)O)oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c12
InChIKey: KBEYTIZTXJACDD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 532, ALogP 6.23, HBA 6, HBD 1, PSA 96.11, QED 0.3
Compound (SMILES): CCOC(=O)CNC(=O)CCc1oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)c2c1C
InChIKey: LCPHXJRRBBZJNX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells co-expressing CRE after 5.5 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 617.1, ALogP 5.82, HBA 8, HBD 1, PSA 114.21, QED 0.22
Compound (SMILES): CC(=O)c1cccc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIKey: XRCCAWIVHSMHBA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 413.48, ALogP 4.71, HBA 5, HBD 0, PSA 62.74, QED 0.57
Compound (SMILES): CC(=O)c1cc(C(=O)N2CCN(C3CC3)c3ccccc32)ccc1O
InChIKey: GMOSTTPZYSNDNW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 336.39, ALogP 3.22, HBA 4, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): Nc1ccc([As]2SCCCS2)cc1
InChIKey: WONBTYJJKXSAKA-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of NADPH-reduced rat recombinant TrxR1 U498C mutant after 30 mins by DTNB assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.26
Compound (SMILES): Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4ccccc34)CC2)c1Cl
InChIKey: KWKHIGHWODXAGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by medium-throughput electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.86, ALogP 2.63, HBA 5, HBD 2, PSA 83.02, QED 0.73
Compound (SMILES): Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4ccc(F)cc34)CC2)c1Cl
InChIKey: OVCWYLSZCSCZNM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by medium-throughput electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.85, ALogP 2.77, HBA 5, HBD 2, PSA 83.02, QED 0.7
Compound (SMILES): Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4cc(F)c(F)cc34)CC2)c1Cl
InChIKey: CMHZDKUUIPYIMT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by medium-throughput electrophysiology
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.83, ALogP 2.91, HBA 5, HBD 2, PSA 83.02, QED 0.68
Compound (SMILES): Cn1ncc(C(=O)N2CCC(Nc3cc(=O)n(C)c4ccccc34)CC2)c1Cl
InChIKey: OTFKACWWNOIMJP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by medium-throughput electrophysiology
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 399.88, ALogP 2.64, HBA 6, HBD 1, PSA 72.16, QED 0.73
Compound (SMILES): CCc1ccc2nc(C(=O)Nc3c(F)cc(-c4cccc(F)c4)cc3F)c(C)c(O)c2c1
InChIKey: OUDDPBLNYDNLHS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM CqD
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 436.43, ALogP 6.15, HBA 3, HBD 2, PSA 62.22, QED 0.4
Compound (SMILES): COc1ccc2nc(C(=O)Nc3c(F)cc(-c4cccc(F)c4)cc3F)c(C)c(O)c2c1
InChIKey: GRPASKXGJGFMFC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM CqD
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 438.4, ALogP 5.59, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): Cc1c(C(=O)Nc2c(F)cc(-c3cccc(F)c3)cc2F)nc2ccc(C(F)(F)F)cc2c1O
InChIKey: GDBSNSQTZNQACY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM CqD
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 476.38, ALogP 6.6, HBA 3, HBD 2, PSA 62.22, QED 0.33
Compound (SMILES): COc1ccc2nc(C(=O)Nc3ccc(-c4ccccc4)cc3)c(C)c(O)c2c1
InChIKey: DVCKQODDQPQUJW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM CqD
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.44, ALogP 5.18, HBA 4, HBD 2, PSA 71.45, QED 0.51
Compound (SMILES): Cc1c(C(=O)Nc2c(F)cc(-c3cccc(F)c3)cc2F)nc2ccc(F)cc2c1C(=O)O
InChIKey: YGYJTFAKZFFOTK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM CqD
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 454.38, ALogP 5.72, HBA 3, HBD 2, PSA 79.29, QED 0.39
Compound (SMILES): CCOc1ccc2nc(C(=O)Nc3c(F)cc(-c4cccc(F)c4)cc3F)c(C)c(C(=O)O)c2c1
InChIKey: WDGMZRXEWWIPJI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM CqD
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 480.44, ALogP 5.98, HBA 4, HBD 2, PSA 88.52, QED 0.35
Compound (SMILES): Cc1c(C(=O)Nc2c(F)cc(-c3cccc(F)c3)cc2F)nc2ccc(OC(F)(F)F)cc2c1C(=O)O
InChIKey: VHGXXFIVXJSEOW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM CqD
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 520.39, ALogP 6.48, HBA 4, HBD 2, PSA 88.52, QED 0.29
Compound (SMILES): Cc1c(C(=O)Nc2c(F)cc(-c3cccc(F)c3)cc2F)nc2ccc(C(F)(F)F)cc2c1C(=O)O
InChIKey: KHNPWHWAWVGWNO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM CqD
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 504.39, ALogP 6.6, HBA 3, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): COc1ccc2nc(C(=O)Nc3ccc(-c4ccccc4)cc3)c(C)c(C(=O)O)c2c1
InChIKey: ZAPPKMCYVLJQMH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH activity after 20 mins by DCIP dye based colorimetric analysis in presence of 1 mM L-dihydroorotate and 1 mM CqD
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.45, ALogP 5.17, HBA 4, HBD 2, PSA 88.52, QED 0.47
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)c(F)c5)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: FPBYLFNVVGRAHD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 9.16 nM (pChEMBL 8.039999961853027)
Descriptors: MW 675.66, ALogP 5.66, HBA 10, HBD 1, PSA 117.04, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(Cl)cc5Cl)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: ILBWPLNUEWTSFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 9.95 nM (pChEMBL 8)
Descriptors: MW 720.63, ALogP 8.09, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5OC(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: CIPWVHJQNZNVAN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 736.72, ALogP 6.2, HBA 11, HBD 1, PSA 120.28, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: FRFNHPYRKFRMMZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 691.68, ALogP 7.16, HBA 9, HBD 1, PSA 107.81, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: HRQBMMWXFQEHJT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 705.71, ALogP 7.56, HBA 9, HBD 1, PSA 107.81, QED 0.11
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: FVPKNPIIGGEJGZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 9.28 nM (pChEMBL 8.029999732971191)
Descriptors: MW 639.68, ALogP 5.38, HBA 10, HBD 1, PSA 117.04, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: JYBQEMYHVMILOJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 707.68, ALogP 6.4, HBA 10, HBD 1, PSA 117.04, QED 0.12
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ncc2cccnc2c1O
InChIKey: YZTWHZCMZKCCGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase strand transfer activity
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 313.74, ALogP 2.92, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): O=C(O)c1ncc2cccnc2c1O
InChIKey: YKJPPGSOGMPOFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase strand transfer activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 190.16, ALogP 1.03, HBA 4, HBD 2, PSA 83.31, QED 0.7
Compound (SMILES): O=c1nc(NCc2ccc(F)cc2)c2cccnc2n1O
InChIKey: QPNOEGBSXXIMET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase-H activity using dATP, dCTP, dTTP, [8-3H(N)]-dGTP, oligo1, oligo 2, oligo 3 as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.27, ALogP 1.78, HBA 6, HBD 2, PSA 80.04, QED 0.72
Compound (SMILES): O=c1nc(N2CCC(F)(F)CC2)c2cccnc2n1O
InChIKey: VDQWLTLUVHHVOT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase-H activity using dATP, dCTP, dTTP, [8-3H(N)]-dGTP, oligo1, oligo 2, oligo 3 as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.25, ALogP 1.26, HBA 6, HBD 1, PSA 71.25, QED 0.8
Compound (SMILES): O=c1nc(NCC2CC2)c2cccnc2n1O
InChIKey: PFHIEVVRQBULPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase-H activity using dATP, dCTP, dTTP, [8-3H(N)]-dGTP, oligo1, oligo 2, oligo 3 as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 232.24, ALogP 0.85, HBA 6, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): O=c1nc(Nc2ccc(-c3ccccc3)cc2)c2cccnc2n1O
InChIKey: QBNKYOGPJCZQJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase-H activity using dATP, dCTP, dTTP, [8-3H(N)]-dGTP, oligo1, oligo 2, oligo 3 as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 330.35, ALogP 3.44, HBA 6, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): O=c1nc(NCc2ccc(-c3ccccc3)cc2)c2cccnc2n1O
InChIKey: GOMPLGAZPKQGFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase-H activity using dATP, dCTP, dTTP, [8-3H(N)]-dGTP, oligo1, oligo 2, oligo 3 as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.37, ALogP 3.31, HBA 6, HBD 2, PSA 80.04, QED 0.56
Compound (SMILES): O=c1nc(Nc2ccc(-c3ccncc3)cc2)c2cccnc2n1O
InChIKey: RBBQDQBGBIQGNX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase-H activity using dATP, dCTP, dTTP, [8-3H(N)]-dGTP, oligo1, oligo 2, oligo 3 as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.34, ALogP 2.83, HBA 7, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): O=c1nc(NCc2ccc(-c3ccncc3)cc2)c2cccnc2n1O
InChIKey: NLHRGNLKJDMJQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase-H activity using dATP, dCTP, dTTP, [8-3H(N)]-dGTP, oligo1, oligo 2, oligo 3 as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.36, ALogP 2.7, HBA 7, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): O=c1nc(Nc2ccc(N3CCOCC3)cc2)c2cccnc2n1O
InChIKey: ULTNGVGRGIEWKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase-H activity using dATP, dCTP, dTTP, [8-3H(N)]-dGTP, oligo1, oligo 2, oligo 3 as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.36, ALogP 1.61, HBA 8, HBD 2, PSA 92.51, QED 0.7
Compound (SMILES): O=c1nc(NCc2ccc(N3CCOCC3)cc2)c2cccnc2n1O
InChIKey: ALEYJQARMFFVHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase-H activity using dATP, dCTP, dTTP, [8-3H(N)]-dGTP, oligo1, oligo 2, oligo 3 as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.38, ALogP 1.48, HBA 8, HBD 2, PSA 92.51, QED 0.69
Compound (SMILES): O=c1nc(Nc2ccc(CN3CCOCC3)cc2)c2cccnc2n1O
InChIKey: ZOZVLRPEAUKARW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase-H activity using dATP, dCTP, dTTP, [8-3H(N)]-dGTP, oligo1, oligo 2, oligo 3 as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.38, ALogP 1.6, HBA 8, HBD 2, PSA 92.51, QED 0.69
Compound (SMILES): O=c1nc(NCc2cccc(N3CCOCC3)c2)c2cccnc2n1O
InChIKey: PXFMYFODOYELKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase-H activity using dATP, dCTP, dTTP, [8-3H(N)]-dGTP, oligo1, oligo 2, oligo 3 as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.38, ALogP 1.48, HBA 8, HBD 2, PSA 92.51, QED 0.69
Compound (SMILES): O=c1nc(NCc2cccc(CN3CCOCC3)c2)c2cccnc2n1O
InChIKey: APETULCFKFPUGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase-H activity using dATP, dCTP, dTTP, [8-3H(N)]-dGTP, oligo1, oligo 2, oligo 3 as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.41, ALogP 1.47, HBA 8, HBD 2, PSA 92.51, QED 0.66
Compound (SMILES): O=C1NCC(O)Cn2c1c(I)c1ccccc12
InChIKey: CIFXBRUONHOMEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 342.14, ALogP 1.35, HBA 3, HBD 2, PSA 54.26, QED 0.71
Compound (SMILES): COc1cccc2c1c(I)c1n2CC(O)CNC1=O
InChIKey: SCZLYUFOKXSISG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins incubation by scintillation counting analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 372.16, ALogP 1.36, HBA 4, HBD 2, PSA 63.49, QED 0.74
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(Br)cc2)ccc1O
InChIKey: VWWJBLDOSAHQNF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.25, ALogP 2.51, HBA 4, HBD 4, PSA 72.72, QED 0.57
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2)ccc1O
InChIKey: PXTHHNZHJUBWKP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.39, ALogP 4.67, HBA 5, HBD 5, PSA 84.75, QED 0.28
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(NCc3ccc4ccccc4c3)cc2)ccc1O
InChIKey: VJLYLTVVZYETOF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.56, ALogP 4.52, HBA 5, HBD 5, PSA 84.75, QED 0.23
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(N3CCC(c4ccccc4)CC3)cc2)ccc1O
InChIKey: SEDNZGDHRYJVMY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.59, ALogP 4.13, HBA 5, HBD 4, PSA 75.96, QED 0.37
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(N3CCC(Cc4ccccc4)CC3)cc2)ccc1O
InChIKey: RJLSMWJFQOFTBK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.62, ALogP 4.21, HBA 5, HBD 4, PSA 75.96, QED 0.34
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(N3CCC(CCCc4ccccc4)CC3)cc2)ccc1O
InChIKey: SJGIZJRZCRFGGT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 488.67, ALogP 4.99, HBA 5, HBD 4, PSA 75.96, QED 0.27
Compound (SMILES): O=C(c1ccccc1)C1CCN(c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)CC1
InChIKey: NQEZYRSRLINRNS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 474.6, ALogP 3.85, HBA 6, HBD 4, PSA 93.03, QED 0.26
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(N3CCN(c4ccccc4)CC3)cc2)ccc1O
InChIKey: GRABPNBVFQHUCW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.58, ALogP 3.08, HBA 6, HBD 4, PSA 79.2, QED 0.38
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(CCNCC(O)c4ccc(O)c(CO)c4)cc3)CC2)cc1
InChIKey: BQJCFOKTLIWDCH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.63, ALogP 3.08, HBA 7, HBD 4, PSA 88.43, QED 0.31
Compound (SMILES): CC(=O)N1CCN(c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)CC1
InChIKey: MKUIFVPLFPZYAW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 1.42, HBA 6, HBD 4, PSA 96.27, QED 0.49