lovingscience/chembl-v37-raw-activities huggingface dataset:
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 wild type Chenopodium album thylakoid
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 220.23, ALogP 0.4, HBA 6, HBD 1, PSA 77, QED 0.58
Compound (SMILES): C#CC#CCCCC/C=C/C(=O)NCC(C)C
InChIKey: YKYOIMJLSMZUBA-VAWYXSNFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in HEK293 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): COc1cc(OC)n2nc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)nc2n1
InChIKey: VGHPMIFEKOFHHQ-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR7 (wild radish) 
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 418.26, ALogP 2.56, HBA 8, HBD 1, PSA 107.71, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)[C@H]3[C@@H]2O)C1=O
InChIKey: UWSYUCZPPVXEKW-MHUJPXPPSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of DGKalpha in human erythrocytes using OAG as substrate preincubated for 1 min followed by OAG addition and measured after 8 mins in presence of [gamma-32P]ATP
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 532.67, ALogP 3.82, HBA 8, HBD 2, PSA 119.36, QED 0.39
Compound (SMILES): C/C=C(\C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)[C@H]3[C@@H]2O)C1=O
InChIKey: CGFWCZMBHASRBJ-CCZFOCGKSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of DGKalpha in human erythrocytes using OAG as substrate preincubated for 1 min followed by OAG addition and measured after 8 mins in presence of [gamma-32P]ATP
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 530.66, ALogP 3.74, HBA 8, HBD 2, PSA 119.36, QED 0.31
Compound (SMILES): CC(C)CS(=O)(=O)c1cccc(OS(C)(=O)=O)c1
InChIKey: ZDTAUHDUCQQJIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of Musca domestica (house fly) NAIDM head acetylcholinesterase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 292.38, ALogP 1.45, HBA 5, HBD 0, PSA 77.51, QED 0.77
Compound (SMILES): CC(C)C[S+]([O-])c1cccc(OS(C)(=O)=O)c1
InChIKey: KSSSWPMKQXBJNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Bos taurus (bovine) erythrocytes acetylcholinesterase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 276.38, ALogP 1.79, HBA 4, HBD 0, PSA 66.43, QED 0.61
Compound (SMILES): CC(C)CS(=O)(=O)c1ccnc(OS(C)(=O)=O)c1
InChIKey: IZHJHCQWQFERPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Bos taurus (bovine) erythrocytes acetylcholinesterase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.37, ALogP 0.85, HBA 6, HBD 0, PSA 90.4, QED 0.75
Compound (SMILES): CC(C)CS(=O)(=O)c1nc(OS(C)(=O)=O)cs1
InChIKey: VMFPETLDGPXOHU-UHFFFAOYSA-N
Target: Ace-orthologous acetylcholinesterase (SINGLE PROTEIN), Nephotettix cincticeps
UniProt: Q9NJH6
Assay: Inhibition of drug-susceptible Nephotettix cincticeps Ageo (green rice leafhopper) acetylcholinesterase
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 299.4, ALogP 0.91, HBA 7, HBD 0, PSA 90.4, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)NC(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: NXNWPCHOVFXSTI-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 351.49, ALogP 4.89, HBA 2, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): Cc1cc(C)cc(C(=O)C2(NC(=O)C(F)(F)F)CCCCC2)c1
InChIKey: JFSJOICPVBZVOH-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 327.35, ALogP 3.87, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1ccc(NC2CC(C)N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc32)cc1
InChIKey: IOWNGZFGTXBYQO-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Aedes aegypti
UniProt: Q9GSG8
Assay: Agonist activity at Aedes aegypti ecdysone receptor expressed in mammalian cells by reporter gene assay
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 404.94, ALogP 6.55, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): Cc1ccc(NC2CC(C)N(C(=O)c3ccc(C)cc3)c3ccc(C)cc32)cc1
InChIKey: CJZKOPDDNLGIFG-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Aedes aegypti
UniProt: Q9GSG8
Assay: Agonist activity at Aedes aegypti ecdysone receptor expressed in mammalian cells by reporter gene assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.52, ALogP 6.2, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CC1CC(Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccc(Cl)cc1
InChIKey: WTBVRUDVERRJSI-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 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 412.87, ALogP 6.21, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1C(F)(F)F
InChIKey: BHSQODKUEYDLIS-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 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 364.37, ALogP 4.29, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1F)C(=O)c1ccccc1Cl
InChIKey: IDPSJFMXNSAMMF-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 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.81, ALogP 4.06, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)NN(C(=O)c1ccccc1Cl)C(C)(C)C
InChIKey: AGKKEYBHKKSJSF-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 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 344.84, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)(C)N(NC(=O)c1cccc(Cl)c1)C(=O)c1ccccc1Cl
InChIKey: YVAIPWQNMHDDIV-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 = 309.03 nM (pChEMBL 6.510000228881836)
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)c1ccc(Br)cc1)C(=O)c1ccccc1Cl
InChIKey: ZRDWAFJNMTVKIX-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster Kc cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 409.71, ALogP 4.69, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CCCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: ZESHJUIZOWZVPB-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 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 372.9, ALogP 4.88, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(C)c1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: BESRNNXBPJIRJI-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 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 372.9, ALogP 5.05, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: HZWPVJBGHRJKJJ-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 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 360.84, ALogP 3.93, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2ccccc2)C(C)(C)C)cc1
InChIKey: ZJOWBUQITMZDKJ-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 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 324.42, ALogP 3.83, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCOc1ccccc1C(=O)N(NC(=O)c1ccc(CC)cc1)C(C)(C)C
InChIKey: NPXDFDFFVQHAGH-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.48, ALogP 4.23, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cc1cc(C)c(Cl)c(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1
InChIKey: SHJGYGDSHYNHFN-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.87, ALogP 4.54, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): Cc1cc(C)cc(C(=O)C2(NC(=O)c3ccc4c(c3C)CCCO4)CCCCC2)c1
InChIKey: WWFFMUFUVAQRMJ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 405.54, ALogP 5.25, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(C#N)cc1)C(=O)c1ccccc1Cl
InChIKey: NUWZEFGBNQLRTH-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 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 355.83, ALogP 3.8, HBA 3, HBD 1, PSA 73.2, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: CDBUBDOIZDUJLX-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 344.84, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: PYGCFNZDSHYQIS-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 358.87, ALogP 4.49, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1
InChIKey: WMVHARKWMABWRW-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 354.45, ALogP 3.9, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1F
InChIKey: KPBKAGVIPGPRAK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 314.36, ALogP 3.41, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1Br
InChIKey: VWUXTQITZZGXTQ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 375.27, ALogP 4.03, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1I
InChIKey: APOKTNFWHFJVHX-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 422.27, ALogP 3.88, HBA 2, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: LXCJEBDJFVKIAM-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 341.37, ALogP 3.18, HBA 4, HBD 1, PSA 92.55, QED 0.69
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(F)cc1)C(=O)c1ccccc1Cl
InChIKey: LJOYGVJNQBYUDA-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 = 51.29 nM (pChEMBL 7.289999961853027)
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 (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 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 365.26, ALogP 4.58, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCN1CC(C)OC(C)C1
InChIKey: YTOPFCCWCSOHFV-UHFFFAOYSA-N
Target: Delta(14)-sterol reductase (SINGLE PROTEIN), Zea mays
UniProt: B4FS76
Assay: Inhibition of Zea mays (maize) microsomal delta 8,14-steroid 14-reductase using delta 8,14-cholestadienol as substrate after 90 min by GC analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.53, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(I)cc1)C(=O)c1ccccc1Cl
InChIKey: XVGIYJFMSOEXKP-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.71, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CCOC(=O)c1nc(C)nc(NCc2ccccc2)n1
InChIKey: OHFHTXCGUVTUDP-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 = 13182.57 nM (pChEMBL 4.880000114440918)
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: 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 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 224.26, ALogP 1.18, HBA 6, HBD 1, PSA 77, QED 0.77
Compound (SMILES): COc1cc(OC)n2nc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)nc2n1
InChIKey: VGHPMIFEKOFHHQ-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS Ala122Tyr mutant in ALS-herbicide-resistant Raphanus raphanistrum WARR30 (wild radish) expressing ALS Ala122Tyr mutant
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 418.26, ALogP 2.56, HBA 8, HBD 1, PSA 107.71, QED 0.68
Compound (SMILES): CCc1ccc(C(=O)NC(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: NXNWPCHOVFXSTI-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.49, ALogP 4.89, HBA 2, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): Cc1cc(C)cc(C(=O)C2(NC(=O)C(F)(F)F)CCCCC2)c1
InChIKey: JFSJOICPVBZVOH-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 < 100000 nM (pChEMBL 4)
Descriptors: MW 327.35, ALogP 3.87, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1ccc(NC2CC(C)N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc32)cc1
InChIKey: IOWNGZFGTXBYQO-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.94, ALogP 6.55, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): Cc1ccc(NC2CC(C)N(C(=O)c3ccc(C)cc3)c3ccc(C)cc32)cc1
InChIKey: CJZKOPDDNLGIFG-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 6.2, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CC1CC(Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccc(Cl)cc1
InChIKey: WTBVRUDVERRJSI-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.87, ALogP 6.21, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1C(F)(F)F
InChIKey: BHSQODKUEYDLIS-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.37, ALogP 4.29, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1F)C(=O)c1ccccc1Cl
InChIKey: IDPSJFMXNSAMMF-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 348.81, ALogP 4.06, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)NN(C(=O)c1ccccc1Cl)C(C)(C)C
InChIKey: AGKKEYBHKKSJSF-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 344.84, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)(C)N(NC(=O)c1cccc(Cl)c1)C(=O)c1ccccc1Cl
InChIKey: YVAIPWQNMHDDIV-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 = 1202.26 nM (pChEMBL 5.920000076293945)
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)c1ccc(Br)cc1)C(=O)c1ccccc1Cl
InChIKey: ZRDWAFJNMTVKIX-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 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 409.71, ALogP 4.69, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CCCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: ZESHJUIZOWZVPB-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 372.9, ALogP 4.88, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(C)c1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: BESRNNXBPJIRJI-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 372.9, ALogP 5.05, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: HZWPVJBGHRJKJJ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.84, ALogP 3.93, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2ccccc2)C(C)(C)C)cc1
InChIKey: ZJOWBUQITMZDKJ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 324.42, ALogP 3.83, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: CDBUBDOIZDUJLX-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 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 344.84, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: PYGCFNZDSHYQIS-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 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.87, ALogP 4.49, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1C(F)(F)F
InChIKey: BHSQODKUEYDLIS-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 364.37, ALogP 4.29, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)(C)N(NC(=O)c1cccc(Cl)c1)C(=O)c1ccccc1Cl
InChIKey: YVAIPWQNMHDDIV-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 = 154.88 nM (pChEMBL 6.809999942779541)
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)c1ccc(Br)cc1)C(=O)c1ccccc1Cl
InChIKey: ZRDWAFJNMTVKIX-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 409.71, ALogP 4.69, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CCCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: ZESHJUIZOWZVPB-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 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.9, ALogP 4.88, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(C)c1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: BESRNNXBPJIRJI-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 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.9, ALogP 5.05, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: HZWPVJBGHRJKJJ-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 = 61.66 nM (pChEMBL 7.210000038146973)
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)c1cccc(Cl)c1)C(=O)c1ccccc1Cl
InChIKey: YVAIPWQNMHDDIV-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
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)c1ccc(Br)cc1)C(=O)c1ccccc1Cl
InChIKey: ZRDWAFJNMTVKIX-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 = 20.42 nM (pChEMBL 7.690000057220459)
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)c1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1Cl
InChIKey: DDPUNGNZNRSVAQ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster Kc cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.91, ALogP 5.59, HBA 2, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): CC(=O)c1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: ZGTOBXPHEGBCOS-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster Kc cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.85, ALogP 4.13, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CC(C)(C)N(NC(=O)c1c(F)cccc1F)C(=O)c1ccccc1Cl
InChIKey: RNDUSDUGMOKDRL-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster Kc cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.8, ALogP 4.2, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: IWYDWHLYOHODPO-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.39, ALogP 3.63, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: CDBUBDOIZDUJLX-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 344.84, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: PYGCFNZDSHYQIS-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 358.87, ALogP 4.49, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1F
InChIKey: KPBKAGVIPGPRAK-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 314.36, ALogP 3.41, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1Br
InChIKey: VWUXTQITZZGXTQ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.27, ALogP 4.03, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1I
InChIKey: APOKTNFWHFJVHX-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 422.27, ALogP 3.88, HBA 2, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: LXCJEBDJFVKIAM-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster B2 cells assessed as reduction in cell density
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.37, ALogP 3.18, HBA 4, HBD 1, PSA 92.55, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)N(NC(=O)c1ccccc1)C(C)(C)C
InChIKey: AYLKNFWSAOQHIN-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
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): CC(C)(C)N(NC(=O)c1ccccc1Cl)C(=O)c1ccccc1Cl
InChIKey: XYKDBVSVTYPSCQ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
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): CCCCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: KFPAKOVKYAAIGL-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
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: Q8MWR1
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: Q8MWR1
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: Q8MWR1
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: Q8MWR1
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): CC1CC(Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccc(Cl)cc1
InChIKey: WTBVRUDVERRJSI-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Aedes aegypti
UniProt: P49880
Assay: Agonist activity at Aedes aegypti ecdysone receptor expressed in mammalian cells by reporter gene assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.87, ALogP 6.21, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1Cl
InChIKey: DDPUNGNZNRSVAQ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
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 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 406.91, ALogP 5.59, HBA 2, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): CC(=O)c1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: ZGTOBXPHEGBCOS-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Spodoptera frugiperda
UniProt: Q8MWR1
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 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 372.85, ALogP 4.13, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cccc3ccccc23)C(C)(C)C)cc1
InChIKey: ZWMFZYFOLFXETA-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 374.48, ALogP 4.99, HBA 2, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)C2CC=CCC2)C(C)(C)C)cc1
InChIKey: FSBGPDWQIFCUGJ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.46, ALogP 3.88, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCCCCCC(=O)NN(C(=O)c1ccccc1Cl)C(C)(C)C
InChIKey: DRTPIQPHIFZFNM-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.88, ALogP 4.58, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCCCCC(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIKey: QEVLRKKDPFKKNL-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.46, ALogP 4.16, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)CCC(C)C)C(C)(C)C)c1
InChIKey: JKCXDAURXMZAKW-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.46, ALogP 4.01, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCCCN(NC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: JPCINQVIGWHSIZ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 3.27, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CC(C)CN(NC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: QMTKSVAVRGIHOB-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 3.13, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(NN(C(=O)c1ccccc1)C1CCCCC1)c1ccccc1
InChIKey: QNTKMJGJEUWGLG-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 3.81, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(NN(CC1CCCCC1)C(=O)c1ccccc1)c1ccccc1
InChIKey: QLFORKOADGIJGQ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 4.05, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(C#N)cc1)C(=O)c1ccccc1Cl
InChIKey: NUWZEFGBNQLRTH-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 355.83, ALogP 3.8, HBA 3, HBD 1, PSA 73.2, QED 0.83
Compound (SMILES): CC(C)(C)N(NC(=O)c1cccc(Cl)c1Cl)C(=O)c1ccccc1Cl
InChIKey: OQJGHOJKYUGBFU-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 399.7, ALogP 5.23, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)c1C
InChIKey: JTHVQDOREUEMBU-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 358.87, ALogP 4.54, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): COc1cccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)c1C
InChIKey: PIEYNDWUOMEKNW-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 374.87, ALogP 4.24, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1C
InChIKey: DQXWHYDKDDYWRB-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 358.87, ALogP 4.54, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: JVFOOYPQMZNPHZ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.45, ALogP 4.2, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCOc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIKey: PWJQXNCIMVWGQX-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 382.5, ALogP 4.6, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CCc1ccccc1C(=O)N(NC(=O)c1ccccc1)C(C)(C)C
InChIKey: ZTRFLUQOXMKABJ-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 97723.72 nM (pChEMBL 4.010000228881836)
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)c1ccccc1Br)C(=O)c1ccccc1Cl
InChIKey: XOMSSWCTXPZCIF-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 60255.96 nM (pChEMBL 4.21999979019165)
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 (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 87096.36 nM (pChEMBL 4.059999942779541)
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 (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
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 (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 13182.57 nM (pChEMBL 4.880000114440918)
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 (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 355.83, ALogP 3.8, HBA 3, HBD 1, PSA 73.2, QED 0.83
Compound (SMILES): COc1cccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)c1
InChIKey: QBTZIYVDZIURSE-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 72443.6 nM (pChEMBL 4.139999866485596)
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 (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 37153.52 nM (pChEMBL 4.429999828338623)
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 (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 81283.05 nM (pChEMBL 4.090000152587891)
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)c1ccc(I)cc1)C(=O)c1ccccc1Cl
InChIKey: XVGIYJFMSOEXKP-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 456.71, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.53