lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=O)N(NC(=O)c1ccccc1)C(C)(C)C
InChIKey: AYLKNFWSAOQHIN-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 310.4, ALogP 3.58, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCc1ccccc1C(=O)N(NC(=O)c1ccccc1)C(C)(C)C
InChIKey: ZTRFLUQOXMKABJ-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 324.42, ALogP 3.83, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: LJLPDLHRHNGALA-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 365.26, ALogP 4.58, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1Cl)C(=O)c1ccccc1Cl
InChIKey: XYKDBVSVTYPSCQ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 365.26, ALogP 4.58, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1Br)C(=O)c1ccccc1Cl
InChIKey: XOMSSWCTXPZCIF-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 409.71, ALogP 4.69, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1I)C(=O)c1ccccc1Cl
InChIKey: PUHBZYAKYDZFIB-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 456.71, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CC(C)(C)N(NC(=O)c1cccc(F)c1)C(=O)c1ccccc1Cl
InChIKey: SISYMEZDIREZLL-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 348.81, ALogP 4.06, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)(C)N(NC(=O)c1cccc(Br)c1)C(=O)c1ccccc1Cl
InChIKey: DIXZEXNHMDGSHS-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.71, ALogP 4.69, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(C)(C)N(NC(=O)c1cccc(C#N)c1)C(=O)c1ccccc1Cl
InChIKey: UZDVKFJSAQWCIC-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 355.83, ALogP 3.8, HBA 3, HBD 1, PSA 73.2, QED 0.83
Compound (SMILES): Cc1cccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)c1
InChIKey: RDWXMEGZBSTSGK-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 344.84, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): COc1cccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)c1
InChIKey: QBTZIYVDZIURSE-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 360.84, ALogP 3.93, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(F)cc1)C(=O)c1ccccc1Cl
InChIKey: LJOYGVJNQBYUDA-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.81, ALogP 4.06, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: QEIZHWRVSXPSIZ-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 365.26, ALogP 4.58, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F
InChIKey: KVDJTXBXMWJJEF-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 396.72, ALogP 4.75, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCN1CC(C)OC(C)C1
InChIKey: YTOPFCCWCSOHFV-UHFFFAOYSA-N
Target: Sterol-8,7-isomerase (SINGLE PROTEIN), Zea mays
UniProt: Q2TU57
Assay: Inhibition of Zea mays (maize) delta8,delta7-sterol isomerase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.53, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)c1cccnc1Cl
InChIKey: MPNXSZJPSVBLHP-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): CCc1ccccc1NC(=O)c1cccnc1Cl
InChIKey: ORHDFPYUDCGMAQ-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 260.72, ALogP 3.55, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1cccnc1Cl
InChIKey: OCUKHFMCVBCCFV-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.75, ALogP 4.11, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccnc1Cl
InChIKey: YEXNJEZEIRVNPW-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 276.72, ALogP 3.39, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): C=C(C)c1ccccc1NC(=O)c1cccnc1Cl
InChIKey: OBSNVMFTMVDDPA-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 272.74, ALogP 4.02, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCOc1c(NC(=O)c2cccnc2Cl)cccc1C(C)C
InChIKey: VJPDSRYNWOMJSG-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 318.8, ALogP 4.51, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): CCc1c(C)cccc1NC(=O)c1cccnc1Cl
InChIKey: HQPFVMMBRDYFSO-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 274.75, ALogP 3.86, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C(Nc1cccc2c1CCC2)c1cccnc1Cl
InChIKey: QVALPYUMLFFXNJ-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.74, ALogP 3.48, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC1CCc2cccc(NC(=O)c3cccnc3Cl)c21
InChIKey: WXMYXPGJUFJAIO-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 286.76, ALogP 4.04, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC1Cc2cccc(NC(=O)c3cccnc3Cl)c2C1
InChIKey: SEQGNTGNNGRSBK-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.76, ALogP 3.72, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC1(C)CCc2c(NC(=O)c3cccnc3Cl)cccc21
InChIKey: JWAMPRHAFCNLIK-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 300.79, ALogP 4.21, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCC1CC(C)(CC)c2cccc(NC(=O)c3cccnc3Cl)c21
InChIKey: RMJYIGSZMFOADY-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 342.87, ALogP 5.55, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CC1SCc2cccc(NC(=O)c3cccnc3Cl)c21
InChIKey: JLOBCZQFIWDRQY-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 304.8, ALogP 4.3, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CC1OCc2cccc(NC(=O)c3cccnc3Cl)c21
InChIKey: PVKHUDFVZPKASV-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.73, ALogP 3.58, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC1OC(C)(C)c2cccc(NC(=O)c3cccnc3Cl)c21
InChIKey: FWTDUWVWBRWYEJ-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 316.79, ALogP 4.31, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): O=C(Nc1cccc2c1OCC2)c1cccnc1Cl
InChIKey: IIVULFWMWXTCGA-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 274.71, ALogP 2.92, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC1(C)Cc2cccc(NC(=O)c3cccnc3Cl)c2O1
InChIKey: FPCDXEYXKVHFCI-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 302.76, ALogP 3.7, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CCCCC1(CC)Cc2cccc(NC(=O)c3cccnc3Cl)c2O1
InChIKey: HPUQRJJMMNTYMD-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 358.87, ALogP 5.26, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1oc2cccc(NC(=O)c3cccnc3Cl)c2c1C
InChIKey: CXWUBLVLBMCKTQ-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 300.75, ALogP 4.35, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): CC1Oc2cccc(NC(=O)c3cccnc3Cl)c2C1C
InChIKey: WLTHNMQPJKWOGQ-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 302.76, ALogP 3.87, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC1(C)CCc2cccc(NC(=O)c3cccnc3Cl)c2O1
InChIKey: GSEVCIKMSORWJT-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 316.79, ALogP 4.09, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCC1(CC)CCc2cccc(NC(=O)c3cccnc3Cl)c2O1
InChIKey: YOXKQTDYIFBFAG-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 344.84, ALogP 4.87, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCC1(C)Oc2c(NC(=O)c3cccnc3Cl)cccc2C(C)O1
InChIKey: ZYNSABAKIVOKFP-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit Rieske, mitochondrial (SINGLE PROTEIN), Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)
UniProt: G2YM83
Assay: Inhibition of Botryotinia fuckeliana succinate dehydrogenase by DCPIP-based spectrophotometric assay
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 346.81, ALogP 4.58, HBA 4, HBD 1, PSA 60.45, QED 0.83
Compound (SMILES): C1=C(c2cccnc2)NCC1
InChIKey: VSECEWAIAJHRGJ-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]alpha-bungarotoxin from nAChR in Musca domestica (house fly) head membrane after 60 min by scintillation counting
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 146.19, ALogP 1.42, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): C#CCOc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIKey: SKHORAKBOXLMHT-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays (maize) seed after 5 min by Dixon plot analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 339.2, ALogP 4.21, HBA 3, HBD 0, PSA 27.05, QED 0.78
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1c1ccccc1
InChIKey: QBGQIMOGHUXVKB-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Oryza sativa subsp. japonica
UniProt: Q9AR38
Assay: Inhibition of protoporphyrinogen-9 oxidase in Echinochloa esculenta seed after 5 min by Dixon plot analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 227.26, ALogP 2.43, HBA 2, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1c1ccccc1F
InChIKey: PINAKBXFAZUJBZ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Oryza sativa subsp. japonica
UniProt: Q9AR38
Assay: Inhibition of protoporphyrinogen-9 oxidase in Echinochloa esculenta seed after 5 min by Dixon plot analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 245.25, ALogP 2.57, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): C#CCN1C(=O)COc2ccc(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIKey: MZRQAUFRLWLFIR-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Oryza sativa subsp. japonica
UniProt: Q9AR38
Assay: Inhibition of protoporphyrinogen-9 oxidase in Echinochloa esculenta seed after 5 min by Dixon plot analysis
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 336.35, ALogP 1.79, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(I)cc1)C(=O)c1ccccc1Cl
InChIKey: XVGIYJFMSOEXKP-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 456.71, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): c1cncc(CN2CCCCC2)c1
InChIKey: ZAHGBBWQTOLMRX-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]alpha-bungarotoxin from nAChR in Musca domestica (house fly) head membrane after 60 min by scintillation counting
Measurement: Ki = 67600 nM (pChEMBL 4.170000076293945)
Descriptors: MW 176.26, ALogP 2.07, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CCOc1ccccc1Cn1nc(OC)oc1=O
InChIKey: GDDSQKOBPGFWOR-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]alpha-bungarotoxin from nAChR in Musca domestica (house fly) head membrane after 60 min by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 250.25, ALogP 1.29, HBA 6, HBD 0, PSA 66.49, QED 0.8
Compound (SMILES): CCC[C@H]1CCCCN1
InChIKey: NDNUANOUGZGEPO-QMMMGPOBSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Torpedo californica
UniProt: P02710
Assay: Displacement of [3H]PCP from nAChR in Torpedo nobiliana electric organs membranes in presence of 100 uM carbachol by scintillation counting method
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 127.23, ALogP 1.93, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): C#CC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: ONNQFZOZHDEENE-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays (maize) seed after 5 min by Dixon plot analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 347.77, ALogP 3.62, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): O=c1[nH][nH]c(=S)n1-c1ccc(Br)cc1
InChIKey: DBGGWRJBRWVTKQ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 272.13, ALogP 1.99, HBA 3, HBD 2, PSA 53.58, QED 0.78
Compound (SMILES): Cn1c(=O)n(-c2ccc(Br)cc2)c(=O)n1C
InChIKey: LUEUCEQLAUIXCL-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 284.11, ALogP 0.64, HBA 5, HBD 0, PSA 48.93, QED 0.77
Compound (SMILES): Cn1c(=O)n(-c2ccc(Br)cc2)c(=S)n1C
InChIKey: KMXVVYBZPIHOLM-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 300.18, ALogP 2.01, HBA 5, HBD 0, PSA 31.86, QED 0.75
Compound (SMILES): Cn1c(=S)n(-c2ccc(Br)cc2)c(=S)n1C
InChIKey: GTNZCENUJTWFLN-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.25, ALogP 3.38, HBA 5, HBD 0, PSA 14.79, QED 0.75
Compound (SMILES): CCn1c(=O)n(-c2ccc(Br)cc2)c(=O)n1CC
InChIKey: GNJNUIHMDCDQPZ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 312.17, ALogP 1.6, HBA 5, HBD 0, PSA 48.93, QED 0.86
Compound (SMILES): CCn1c(=O)n(-c2ccc(Br)cc2)c(=S)n1CC
InChIKey: KSIRXJLLZQUPPW-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 328.24, ALogP 2.97, HBA 5, HBD 0, PSA 31.86, QED 0.81
Compound (SMILES): CCn1c(=S)n(-c2ccc(Br)cc2)c(=S)n1CC
InChIKey: XPBKCPHVZPXRJU-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 344.3, ALogP 4.34, HBA 5, HBD 0, PSA 14.79, QED 0.77
Compound (SMILES): CCCn1c(=O)n(-c2ccc(Br)cc2)c(=S)n1CCC
InChIKey: VVHYJOBKXROBRX-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 356.29, ALogP 3.75, HBA 5, HBD 0, PSA 31.86, QED 0.76
Compound (SMILES): Cn1c(=O)s/c(=N\c2ccc(Br)cc2)n1C
InChIKey: OCOQQWUDKHLFIE-XFXZXTDPSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 300.18, ALogP 1.78, HBA 5, HBD 0, PSA 39.29, QED 0.79
Compound (SMILES): Cn1c(=S)s/c(=N\c2ccc(Br)cc2)n1C
InChIKey: VWILMLOPRDSTLW-XFXZXTDPSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.25, ALogP 3.15, HBA 5, HBD 0, PSA 22.22, QED 0.74
Compound (SMILES): CCn1c(=O)s/c(=N\c2ccc(Br)cc2)n1CC
InChIKey: NRKMBTVXUXCNAA-KAMYIIQDSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 328.24, ALogP 2.75, HBA 5, HBD 0, PSA 39.29, QED 0.85
Compound (SMILES): CCn1c(=S)s/c(=N\c2ccc(Br)cc2)n1CC
InChIKey: NJRBUPKWLQUDOC-KAMYIIQDSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 344.3, ALogP 4.12, HBA 5, HBD 0, PSA 22.22, QED 0.77
Compound (SMILES): S=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCC2
InChIKey: CMSFZVSAFKVXCD-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 328.26, ALogP 3.71, HBA 5, HBD 0, PSA 14.79, QED 0.74
Compound (SMILES): S=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCCCC2
InChIKey: CUZOSVZQNXULTO-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 356.31, ALogP 4.49, HBA 5, HBD 0, PSA 14.79, QED 0.7
Compound (SMILES): CCNc1nc(NCC)nc(-c2ccccc2)n1
InChIKey: JORVMOGILHGALE-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Cichorium intybus
UniProt: Q9SPL6
Assay: Inhibition of photosystem-mediated photosynthetic electron transport in Scenedesmus acutus assessed as reduction of oxygen evolution
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 243.31, ALogP 2.4, HBA 5, HBD 2, PSA 62.73, QED 0.84
Compound (SMILES): CCNc1nc(C)nc(NCC)n1
InChIKey: BLJHSTKKPDGEHP-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosystem-mediated photosynthetic electron transport in Spinacia oleracea (spinach) leaf thylakoid assessed as reduction of oxygen evolution
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 181.24, ALogP 1.04, HBA 5, HBD 2, PSA 62.73, QED 0.73
Compound (SMILES): CCNc1nc(NCC)nc(C(Cl)(Cl)Cl)n1
InChIKey: LWVNTGBZUZCBDW-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosystem-mediated photosynthetic electron transport in Spinacia oleracea (spinach) leaf thylakoid assessed as reduction of oxygen evolution
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 284.58, ALogP 2.56, HBA 5, HBD 2, PSA 62.73, QED 0.83
Compound (SMILES): CCNc1nc(NCC)nc(C(F)(F)F)n1
InChIKey: VLKWQQFBFMQSNA-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosystem-mediated photosynthetic electron transport in Spinacia oleracea (spinach) leaf thylakoid assessed as reduction of oxygen evolution
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 235.21, ALogP 1.75, HBA 5, HBD 2, PSA 62.73, QED 0.83
Compound (SMILES): CCN(CC)CCOc1ccc(C)cc1
InChIKey: FKNYTRBBGNUNOX-UHFFFAOYSA-N
Target: Lycopene beta-cyclase (SINGLE PROTEIN), Pantoea ananas
UniProt: P21687
Assay: Inhibition of Pantoea ananatis lycopene cyclase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 207.32, ALogP 2.72, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CCCCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: KFPAKOVKYAAIGL-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR2
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 386.92, ALogP 5.27, HBA 2, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: JDCPUULEWGMMGW-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR2
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.92, ALogP 5.22, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)c1ccccc1Cl
InChIKey: WMMVFXUSYMACFO-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR2
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 408.91, ALogP 3.33, HBA 4, HBD 1, PSA 83.55, QED 0.79
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1Cl
InChIKey: VHFPPNOCTTYTFK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR2
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.81, ALogP 4.94, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1Cl
InChIKey: RNBWAEDCPRUHDB-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR2
Assay: Displacement of [3H]PonA from ecdysone receptor in Spodoptera frugiperda (fall armyworm) Sf-9 cells after 30 min by liquid scintillation counting
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 375.81, ALogP 3.83, HBA 4, HBD 1, PSA 92.55, QED 0.65
Compound (SMILES): CCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: BZKRSLKTDUIIEO-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 367.23, ALogP 4.74, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: NKPZBBDRVLRTLX-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II in Spinacia oleracea (spinach) chloroplasts assessed as reduction of photosynthetic electron transport
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 401.68, ALogP 5.4, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): CCCCNc1nc(C)nc(C(=O)OCC)n1
InChIKey: WMEQVRMLJVGITH-UHFFFAOYSA-N
Target: Chloroplast thylakoid membrane protein (psbA) (SINGLE PROTEIN), Chenopodium album
UniProt: Q31945
Assay: Inhibition of photosynthetic electron transport protein complex in wild type Chenopodium album thylakoid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 1.57, HBA 6, HBD 1, PSA 77, QED 0.6
Compound (SMILES): CCOC(=O)c1nc(C)nc(NC(C)CC)n1
InChIKey: IRZGQHAUKORUSD-UHFFFAOYSA-N
Target: Chloroplast thylakoid membrane protein (psbA) (SINGLE PROTEIN), Chenopodium album
UniProt: Q31945
Assay: Inhibition of photosynthetic electron transport protein complex in wild type Chenopodium album thylakoid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 1.57, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): COC(=O)c1nc(C)nc(NCc2ccccc2)n1
InChIKey: ZQWVDWRLJSOXOR-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport protein complex in Spinacia oleracea (spinach) leaf thylakoid
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 258.28, ALogP 1.58, HBA 6, HBD 1, PSA 77, QED 0.84
Compound (SMILES): CCOC(=O)c1nc(C)nc(NCc2ccccc2)n1
InChIKey: OHFHTXCGUVTUDP-UHFFFAOYSA-N
Target: Chloroplast thylakoid membrane protein (psbA) (SINGLE PROTEIN), Chenopodium album
UniProt: Q31945
Assay: Inhibition of photosynthetic electron transport protein complex in atrazine-resistant Chenopodium album thylakoid
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 272.31, ALogP 1.97, HBA 6, HBD 1, PSA 77, QED 0.84
Compound (SMILES): CCOC(=O)c1nc(C)nc(NC(C)C)n1
InChIKey: GLOMTRBMMQBJNB-UHFFFAOYSA-N
Target: Chloroplast thylakoid membrane protein (psbA) (SINGLE PROTEIN), Chenopodium album
UniProt: Q31945
Assay: Inhibition of photosynthetic electron transport protein complex in atrazine-resistant Chenopodium album thylakoid
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 224.26, ALogP 1.18, HBA 6, HBD 1, PSA 77, QED 0.77
Compound (SMILES): C#CCNc1nc(C)nc(C(=O)OCC)n1
InChIKey: FOWJGJHBAARDSH-UHFFFAOYSA-N
Target: Chloroplast thylakoid membrane protein (psbA) (SINGLE PROTEIN), Chenopodium album
UniProt: Q31945
Assay: Inhibition of photosynthetic electron transport protein complex in atrazine-resistant Chenopodium album thylakoid
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.23, ALogP 0.4, HBA 6, HBD 1, PSA 77, QED 0.58
Compound (SMILES): Cc1ccc(-c2n[nH]c(=S)n2N)cc1
InChIKey: MXONMXJEHNDQPJ-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.27, ALogP 1.63, HBA 4, HBD 2, PSA 59.63, QED 0.55
Compound (SMILES): Nn1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIKey: OBKJAIJYUZQJFR-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.69, ALogP 1.97, HBA 4, HBD 2, PSA 59.63, QED 0.58
Compound (SMILES): Nn1c(-c2cccc(F)c2)n[nH]c1=S
InChIKey: KLVHRIFSTZCJCS-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 210.24, ALogP 1.46, HBA 4, HBD 2, PSA 59.63, QED 0.55
Compound (SMILES): Cc1cccc(-c2n[nH]c(=S)n2N)c1
InChIKey: IVNCIEVZGZDKTH-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 206.27, ALogP 1.63, HBA 4, HBD 2, PSA 59.63, QED 0.55
Compound (SMILES): Nn1c(-c2cccc(Cl)c2)n[nH]c1=S
InChIKey: HATVJWDMJSXPDC-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 226.69, ALogP 1.97, HBA 4, HBD 2, PSA 59.63, QED 0.58
Compound (SMILES): Nn1c(-c2cccs2)n[nH]c1=S
InChIKey: KLQXTJFVYRRYOC-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 198.28, ALogP 1.38, HBA 5, HBD 2, PSA 59.63, QED 0.54
Compound (SMILES): Nn1c(-c2ccccc2Cl)n[nH]c1=S
InChIKey: LCHRECYVKFDKAP-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.69, ALogP 1.97, HBA 4, HBD 2, PSA 59.63, QED 0.58
Compound (SMILES): Nn1c(-c2ccccn2)n[nH]c1=S
InChIKey: QBQOSTNDZHXSKB-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 193.24, ALogP 0.72, HBA 5, HBD 2, PSA 72.52, QED 0.52
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)c(Cl)c1
InChIKey: FRLLOFWBBYUDAN-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]imidacloprid from Musca domestica (house fly)-head membrane nAChR
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 290.11, ALogP 1.34, HBA 3, HBD 1, PSA 83.66, QED 0.52
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)c(Br)c1
InChIKey: SYMPEVQAJKXDTI-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]imidacloprid from Musca domestica (house fly)-head membrane nAChR
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 334.56, ALogP 1.45, HBA 3, HBD 1, PSA 83.66, QED 0.51
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)c(I)c1
InChIKey: ARTXOKALKYDCFO-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]imidacloprid from Musca domestica (house fly)-head membrane nAChR
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.56, ALogP 1.29, HBA 3, HBD 1, PSA 83.66, QED 0.37
Compound (SMILES): COc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl
InChIKey: ULUYZUCREVJCJA-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]imidacloprid from Musca domestica (house fly)-head membrane nAChR
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 285.69, ALogP 0.7, HBA 4, HBD 1, PSA 92.89, QED 0.5
Compound (SMILES): C#CC#CCCCC/C=C/C(=O)NCC(C)C
InChIKey: YKYOIMJLSMZUBA-VAWYXSNFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in HEK293-EBNA cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 231.34, ALogP 2.51, HBA 1, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): Cc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl
InChIKey: ZQWXQVGEFHMWBM-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]imidacloprid from Musca domestica (house fly)-head membrane nAChR
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 269.69, ALogP 1, HBA 3, HBD 1, PSA 83.66, QED 0.5
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)c(-c2ccccc2)c1
InChIKey: MUPHCSPQJDQVNT-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]imidacloprid from Musca domestica (house fly)-head membrane nAChR
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 331.76, ALogP 2.35, HBA 3, HBD 1, PSA 83.66, QED 0.53
Compound (SMILES): N#Cc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl
InChIKey: XNMRXBUOPWDAFP-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]imidacloprid from Musca domestica (house fly)-head membrane nAChR
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 280.68, ALogP 0.56, HBA 4, HBD 1, PSA 107.45, QED 0.49
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)c([N+](=O)[O-])c1
InChIKey: CXXGDPNBMSXXBY-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]imidacloprid from Musca domestica (house fly)-head membrane nAChR
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 300.66, ALogP 0.6, HBA 5, HBD 1, PSA 126.8, QED 0.49
Compound (SMILES): CN/C(=C\[N+](=O)[O-])NCc1ccc(Cl)nc1
InChIKey: HVEUAXZJMGUHAT-RMKNXTFCSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Agonist activity at Periplaneta americana (American cockroach) nAChR in terminal abdominal ganglion assessed as assessed as inward current by tight-seal whole cell patch clamp method
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 242.67, ALogP 1.12, HBA 5, HBD 2, PSA 80.09, QED 0.46
Compound (SMILES): CN/C(=C\[N+](=O)[O-])NCc1cnc(Cl)s1
InChIKey: DKFULOKWTZHCNC-GQCTYLIASA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Agonist activity at Periplaneta americana (American cockroach) nAChR in terminal abdominal ganglion assessed as assessed as inward current by tight-seal whole cell patch clamp method
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 248.69, ALogP 1.18, HBA 6, HBD 2, PSA 80.09, QED 0.6
Compound (SMILES): CN(C)C(=O)OC(c1cnccc1C(F)(F)F)c1cccc2ccccc12
InChIKey: INABRMVVKWVYMD-UHFFFAOYSA-N
Target: Obtusifoliol 14-alpha demethylase (SINGLE PROTEIN), Sorghum bicolor
UniProt: P93846
Assay: Binding affinity to Sorghum halepense (Johnson grass) CYP51 expressed in Escherichia coli by UV-visible spectrophotometry
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.36, ALogP 5.04, HBA 3, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): Cc1ccncc1C(OC(=O)N(C)C)c1cccc2ccccc12
InChIKey: JZDVXFOWUOXONJ-UHFFFAOYSA-N
Target: Obtusifoliol 14-alpha demethylase (SINGLE PROTEIN), Sorghum bicolor
UniProt: P93846
Assay: Binding affinity to Sorghum halepense (Johnson grass) CYP51 expressed in Escherichia coli by UV-visible spectrophotometry
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 320.39, ALogP 4.33, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): O=C(OC(c1cnccc1C(F)(F)F)c1cccc2ccccc12)n1ccnc1
InChIKey: XRASZTOQYUIVKJ-UHFFFAOYSA-N
Target: Obtusifoliol 14-alpha demethylase (SINGLE PROTEIN), Sorghum bicolor
UniProt: P93846
Assay: Binding affinity to Sorghum halepense (Johnson grass) CYP51 expressed in Escherichia coli by UV-visible spectrophotometry
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 397.36, ALogP 5.22, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): CN(C)C(=O)OC(c1cnccc1C(F)(F)F)c1ccc2c3c(cccc13)CC2
InChIKey: HLPIZFMHQWIZDK-UHFFFAOYSA-N
Target: Obtusifoliol 14-alpha demethylase (SINGLE PROTEIN), Sorghum bicolor
UniProt: P93846
Assay: Binding affinity to Sorghum halepense (Johnson grass) CYP51 expressed in Escherichia coli by UV-visible spectrophotometry
Measurement: Kd = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 400.4, ALogP 5.14, HBA 3, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): COc1ccccc1/C=C1\CCN=C1c1cccnc1
InChIKey: NJLLIGFQOUQQSZ-SDNWHVSQSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.37, HBA 3, HBD 0, PSA 34.48, QED 0.85
Compound (SMILES): Fc1ccc(/C=C2\CCN=C2c2cccnc2)cc1
InChIKey: DLSJUCAKPIVFSN-JLHYYAGUSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.29, ALogP 3.5, HBA 2, HBD 0, PSA 25.25, QED 0.8
Compound (SMILES): Clc1ccc(/C=C2\CCN=C2c2cccnc2)cc1
InChIKey: CWASKDHMTJIDOV-JLHYYAGUSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.75, ALogP 4.01, HBA 2, HBD 0, PSA 25.25, QED 0.81
Compound (SMILES): N#Cc1ccc(/C=C2\CCN=C2c2cccnc2)cc1
InChIKey: YTTCMLMVLHKUKR-XNTDXEJSSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 3.23, HBA 3, HBD 0, PSA 49.04, QED 0.83
Compound (SMILES): CN(C)c1ccc(/C=C2\CCN=C2c2cccnc2)cc1
InChIKey: MBQYGNKWDUYWGR-NTCAYCPXSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 277.37, ALogP 3.42, HBA 3, HBD 0, PSA 28.49, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\CCN=C2c2cccnc2)cc1
InChIKey: NIUISXMKWGHQOB-NWMDFGRSSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 303.41, ALogP 3.98, HBA 3, HBD 0, PSA 28.49, QED 0.85
Compound (SMILES): C(=C/c1ccccc1)\C=C1/CCN=C1c1cccnc1
InChIKey: NDUABLOLCNWROE-SDQFYIDFSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.34, ALogP 3.91, HBA 2, HBD 0, PSA 25.25, QED 0.82