lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Br)cc2s1
InChIKey: KPIODNBWQITZAG-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 479.33, ALogP 3.76, HBA 9, HBD 0, PSA 79.01, QED 0.4
Compound (SMILES): C=CCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Br)cc2s1
InChIKey: FZGUTZCFXWESIK-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 12780 nM (pChEMBL 4.889999866485596)
Descriptors: MW 433.3, ALogP 4.39, HBA 7, HBD 0, PSA 52.71, QED 0.44
Compound (SMILES): Cc1nn(-c2cc3nc(SCCC(=O)O)sc3cc2F)c(=O)n1C(F)F
InChIKey: QWZASQBFOAIFBY-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 404.4, ALogP 3.05, HBA 8, HBD 1, PSA 90.01, QED 0.64
Compound (SMILES): Cc1nn(-c2cc3nc(SC(C)C(=O)O)sc3cc2F)c(=O)n1C(F)F
InChIKey: OAWQIZBRGAPTIT-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.4, ALogP 3.05, HBA 8, HBD 1, PSA 90.01, QED 0.66
Compound (SMILES): Cc1nn(-c2cc3nc(SCC(=O)O)sc3cc2F)c(=O)n1C(F)F
InChIKey: FJVZRGNWLSBJRY-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.37, ALogP 2.66, HBA 8, HBD 1, PSA 90.01, QED 0.67
Compound (SMILES): CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1
InChIKey: ZTCXDRVSCJAIBD-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 362.81, ALogP 3.72, HBA 7, HBD 0, PSA 52.71, QED 0.67
Compound (SMILES): CCCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1
InChIKey: VZRPQDQXRPULCG-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.87, ALogP 4.5, HBA 7, HBD 0, PSA 52.71, QED 0.6
Compound (SMILES): C=CCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1
InChIKey: ONKOIPMBWOELBT-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 388.85, ALogP 4.28, HBA 7, HBD 0, PSA 52.71, QED 0.48
Compound (SMILES): CCCCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1
InChIKey: UGPPDXIBZIPNOD-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 404.9, ALogP 4.89, HBA 7, HBD 0, PSA 52.71, QED 0.43
Compound (SMILES): COC(=O)CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1
InChIKey: YGEUTMZQHDBYEQ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 15180 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.85, ALogP 3.27, HBA 9, HBD 0, PSA 79.01, QED 0.47
Compound (SMILES): CCOC(=O)C(C)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1
InChIKey: OHACCMNOCKGYOU-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 448.9, ALogP 4.04, HBA 9, HBD 0, PSA 79.01, QED 0.42
Compound (SMILES): CCOC(=O)CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1
InChIKey: JOJHPMLIMNADIK-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 434.88, ALogP 3.66, HBA 9, HBD 0, PSA 79.01, QED 0.43
Compound (SMILES): CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIKey: AYHHQWWTDIFPCB-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 346.36, ALogP 3.21, HBA 7, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): CCCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIKey: FVYIJFNOALHYID-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.41, ALogP 3.99, HBA 7, HBD 0, PSA 52.71, QED 0.63
Compound (SMILES): C=CCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIKey: QXXUMGXJBXOWIR-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.4, ALogP 3.76, HBA 7, HBD 0, PSA 52.71, QED 0.51
Compound (SMILES): CCCCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIKey: YTTCDIQBJDTVMB-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 388.44, ALogP 4.38, HBA 7, HBD 0, PSA 52.71, QED 0.46
Compound (SMILES): CCOC(=O)CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIKey: GXKSSFBYPVAECK-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 418.42, ALogP 3.14, HBA 9, HBD 0, PSA 79.01, QED 0.45
Compound (SMILES): CCOC(=O)C(C)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIKey: MLNCRMHCUGKDEY-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.45, ALogP 3.53, HBA 9, HBD 0, PSA 79.01, QED 0.44
Compound (SMILES): COC(=O)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIKey: VSHQJYJNLVGTBL-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 390.37, ALogP 3.34, HBA 9, HBD 0, PSA 79.01, QED 0.5
Compound (SMILES): CC(C)CSc1nc(OS(C)(=O)=O)cs1
InChIKey: VUKQRTDWIZJXSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Bos taurus (bovine) erythrocytes acetylcholinesterase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 267.4, ALogP 2.23, HBA 6, HBD 0, PSA 56.26, QED 0.6
Compound (SMILES): CC(C)CS(=O)(=O)c1cccc(OS(C)(=O)=O)c1
InChIKey: ZDTAUHDUCQQJIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Bos taurus (bovine) erythrocytes acetylcholinesterase
Measurement: IC50 = 1000 nM (pChEMBL 6)
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), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of Musca domestica (house fly) NAIDM head acetylcholinesterase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of Musca domestica (house fly) NAIDM head acetylcholinesterase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of Musca domestica (house fly) NAIDM head acetylcholinesterase
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 299.4, ALogP 0.91, HBA 7, HBD 0, PSA 90.4, QED 0.75
Compound (SMILES): CCC(CC)(NC(=O)c1ccc2c(c1C)CCCO2)C(=O)c1cc(C)cc(C)c1
InChIKey: UPOFHUGBBSWKSH-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 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 393.53, ALogP 5.11, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CCc1ccc(C(=O)NC(CC)(CC)C(=O)c2cc(C)cc(C)c2)cc1
InChIKey: NOPSQZLYKMXQNR-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 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 351.49, ALogP 5.04, HBA 2, HBD 1, PSA 46.17, QED 0.71
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: Antagonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells assessed as tebufenozide-induced effect treated 24 hr before tebufenozide challenge measured after 24 hr by luciferase reporter gene assay
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
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: Antagonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells assessed as tebufenozide-induced effect treated 24 hr before tebufenozide challenge measured after 24 hr by luciferase reporter gene assay
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 327.35, ALogP 3.87, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1ccc(N(C(=O)c2ccc(Cl)cc2)C2CC(C)N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc32)cc1
InChIKey: KKFIHBYZXIPSHA-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Antagonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells assessed as tebufenozide-induced effect treated 24 hr before tebufenozide challenge measured after 24 hr by luciferase reporter gene assay
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 543.49, ALogP 8.44, HBA 2, HBD 0, PSA 40.62, QED 0.26
Compound (SMILES): Cc1ccc(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: IYUZMNYQASZUFK-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Antagonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells assessed as tebufenozide-induced effect treated 24 hr before tebufenozide challenge measured after 24 hr by luciferase reporter gene assay
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.84, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cc1ccc(NC2CC(C)N(C(=O)c3ccc(C(C)(C)C)cc3)c3ccc(C)cc32)cc1
InChIKey: BKIDQCYOOHRQDR-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Antagonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells assessed as tebufenozide-induced effect treated 24 hr before tebufenozide challenge measured after 24 hr by luciferase reporter gene assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.6, ALogP 7.19, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): CC1CCc2ccccc2N1C(=O)c1ccc(Cl)cc1
InChIKey: ZSDFNOZRKMPXSL-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Antagonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells assessed as tebufenozide-induced effect treated 24 hr before tebufenozide challenge measured after 24 hr by luciferase reporter gene assay
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 285.77, ALogP 4.32, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1ccc(NC2CC(C)N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc32)cc1
InChIKey: IOWNGZFGTXBYQO-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Antagonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells assessed as tebufenozide-induced effect treated 24 hr before tebufenozide challenge measured after 24 hr by luciferase reporter gene assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
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 (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Antagonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells assessed as tebufenozide-induced effect treated 24 hr before tebufenozide challenge measured after 24 hr by luciferase reporter gene assay
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
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), 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 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 412.87, ALogP 6.21, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): Cc1ccc(NC2CCN(C(=O)c3ccc(Cl)cc3)c3ccccc32)cc1
InChIKey: CXTWGQVBMOBBNS-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Antagonist activity at ecdysone receptor in Bombyx mori Bm5 cells assessed as tebufenozide-induced effect treated 24 hr before tebufenozide challenge measured after 24 hr by luciferase reporter gene assay
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.89, ALogP 5.85, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1C(F)(F)F
InChIKey: BHSQODKUEYDLIS-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 = 794.33 nM (pChEMBL 6.099999904632568)
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)c1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1Cl
InChIKey: AMGIERNTMSYGFH-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 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 399.7, ALogP 5.23, HBA 2, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1F)C(=O)c1ccccc1Cl
InChIKey: IDPSJFMXNSAMMF-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 = 288.4 nM (pChEMBL 6.539999961853027)
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), 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 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 344.84, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1ccccc1C(=O)N(NC(=O)c1cccc(F)c1)C(C)(C)C
InChIKey: ATAGSKVAWDKBCP-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 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 328.39, ALogP 3.72, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(C)(C)N(NC(=O)c1cccc(Cl)c1)C(=O)c1ccccc1Cl
InChIKey: YVAIPWQNMHDDIV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
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), 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 = 436.52 nM (pChEMBL 6.360000133514404)
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), 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 = 74.13 nM (pChEMBL 7.130000114440918)
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), 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 = 17.38 nM (pChEMBL 7.760000228881836)
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), 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 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 360.84, ALogP 3.93, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)C)c1
InChIKey: FIROFKZRSPJKLT-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 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.53, ALogP 5.19, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2ccccc2)C(C)(C)C)cc1
InChIKey: ZJOWBUQITMZDKJ-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 = 109.65 nM (pChEMBL 6.960000038146973)
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(OC)cc1)C(C)(C)C
InChIKey: HUWGTBXXQLWSOW-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 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 370.45, ALogP 3.68, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCOc1ccccc1C(=O)N(NC(=O)c1ccc(Cl)cc1)C(C)(C)C
InChIKey: ZOCALJCNEUANCJ-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 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 374.87, ALogP 4.32, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CCOc1ccccc1C(=O)N(NC(=O)c1ccc(CC)cc1)C(C)(C)C
InChIKey: NPXDFDFFVQHAGH-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 = 6918.31 nM (pChEMBL 5.159999847412109)
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 (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 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 358.87, ALogP 4.54, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2Cl)C(C)(C)C)cc1
InChIKey: SXFBNFBHSBQUPU-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 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.92, ALogP 5.1, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CCCCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2Cl)C(C)(C)C)cc1
InChIKey: WVTHKGZASIXDOJ-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.98, ALogP 5.89, HBA 2, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2Cl)C(C)(C)C)cc1
InChIKey: IHHGYIAMYMBJEN-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 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 388.9, ALogP 4.55, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2Cl)C(C)(C)C)cc1
InChIKey: UDSMHPVMWUPKBV-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 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 372.9, ALogP 4.85, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CCCCCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2Cl)C(C)(C)C)cc1
InChIKey: LJKDYBDUENVZQS-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 429, ALogP 6.28, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): Cc1cc(C)c(Cl)c(C(=O)N(NC(=O)c2ccc(Cl)cc2)C(C)(C)C)c1
InChIKey: HSHWVVSKFFDUNQ-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 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 393.31, ALogP 5.2, HBA 2, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): Cc1cc(C)c(Cl)c(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1
InChIKey: SPIZWORIBFYOLU-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 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 428.96, ALogP 5.18, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): Cc1c(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)ccc2c1CCCO2
InChIKey: NHBORXJQYDFLHV-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 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 400.91, ALogP 4.56, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CCCCCc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: WDOUSRDVKPFXSK-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 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 400.95, ALogP 5.66, HBA 2, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CCCCc1ccc(C(=O)NN(C(=O)c2ccccc2OCC)C(C)(C)C)cc1
InChIKey: QXSMVCGTOSHISL-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 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 396.53, ALogP 5.01, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): Cc1cc(C)cc(C(=O)C2(NC(=O)c3ccc4c(c3C)CCCO4)CCCCC2)c1
InChIKey: WWFFMUFUVAQRMJ-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 = 3.388 nM (pChEMBL 8.470000267028809)
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(-c2ccccc2)cc1)C(=O)c1ccccc1Cl
InChIKey: DDPUNGNZNRSVAQ-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 > 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: P34021
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: P34021
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): CCc1ccc(C(=O)NN(C(=O)CCC(C)C)C(C)(C)C)cc1
InChIKey: LSHSSECBJWUPOG-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 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 318.46, ALogP 3.96, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCCCCCC(=O)N(NC(=O)c1ccc(CC)cc1)C(C)(C)C
InChIKey: IXNDOCQGQVUSIL-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 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 332.49, ALogP 4.49, HBA 2, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CCOC(=O)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIKey: PUBIXGGWZWIVEF-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 404.4, ALogP 3.73, HBA 9, HBD 0, PSA 79.01, QED 0.49
Compound (SMILES): COC(=O)CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
InChIKey: YXXZPFGDJYQUPY-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 404.4, ALogP 2.75, HBA 9, HBD 0, PSA 79.01, QED 0.48
Compound (SMILES): CCCCCCCOc1ccc(C(=N)N)cc1.Cl
InChIKey: OCMLGWLWXWCGFC-UHFFFAOYSA-N
Target: Ketol-acid reductoisomerase, chloroplastic (SINGLE PROTEIN), Oryza sativa subsp. japonica
UniProt: Q65XK0
Assay: Inhibition of Oryza sativa KARI (rice) 
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 234.34, ALogP 3.32, HBA 2, HBD 2, PSA 59.1, QED 0.41
Compound (SMILES): O=[N+]([O-])/N=C1/N(CCCOCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1
InChIKey: AAWRCBWYNSEVTD-UEUMJKGWSA-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 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 609.48, ALogP 2.61, HBA 7, HBD 0, PSA 158.97, QED 0.13
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cccc3ccccc23)C(C)(C)C)cc1
InChIKey: ZWMFZYFOLFXETA-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 = 13.18 nM (pChEMBL 7.880000114440918)
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 (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 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.46, ALogP 3.88, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)C2CCCCC2)C(C)(C)C)cc1
InChIKey: SAVLLEAYQBDKCR-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 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 330.47, ALogP 4.1, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCCCCCC(=O)NN(C(=O)c1ccccc1Cl)C(C)(C)C
InChIKey: DRTPIQPHIFZFNM-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 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 338.88, ALogP 4.58, HBA 2, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCCCC(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIKey: HRNKDUXRCJCCAI-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 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 304.43, ALogP 3.77, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCCCCC(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIKey: QEVLRKKDPFKKNL-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 = 79.43 nM (pChEMBL 7.099999904632568)
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 (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 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 318.46, ALogP 4.01, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCCCCCCC(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIKey: HLQBRMFSAGQTMN-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 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 346.52, ALogP 4.94, HBA 2, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): CCCCCCCCCC(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIKey: CIXNGAWSWRQOFC-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 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 374.57, ALogP 5.72, HBA 2, HBD 1, PSA 49.41, QED 0.44
Compound (SMILES): CCCCN(NC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: JPCINQVIGWHSIZ-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 = 7079.46 nM (pChEMBL 5.150000095367432)
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 (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 = 2884.03 nM (pChEMBL 5.539999961853027)
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 (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 = 891.25 nM (pChEMBL 6.050000190734863)
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 (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 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 336.44, ALogP 4.05, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CN(C(=O)c1ccccc1)N(C)C(=O)c1ccccc1
InChIKey: PQEZHJRKUSZEBK-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 268.32, ALogP 2.45, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CCCCN(C(=O)c1ccccc1)N(C(=O)c1ccccc1)C(C)(C)C
InChIKey: UAEUUVDILAMTKD-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 352.48, ALogP 4.78, HBA 2, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: IWYDWHLYOHODPO-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 282.39, ALogP 3.63, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(C#N)cc1)C(=O)c1ccccc1Cl
InChIKey: NUWZEFGBNQLRTH-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 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 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: P34021
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)c1cccc(Cl)c1Cl)C(=O)c1ccccc1Cl
InChIKey: OQJGHOJKYUGBFU-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 = 9.333 nM (pChEMBL 8.029999732971191)
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 (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 = 19.95 nM (pChEMBL 7.699999809265137)
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 (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 = 15.49 nM (pChEMBL 7.809999942779541)
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)c(C)c1
InChIKey: RGVVLCHDQQUBHQ-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 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 358.87, ALogP 4.54, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): Cc1ccc(C)c(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)c1
InChIKey: ZGQJECISIKVETQ-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 = 1621.81 nM (pChEMBL 5.789999961853027)
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)c2ccccc2Cl)C(C)(C)C)cc1C
InChIKey: DQXWHYDKDDYWRB-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 = 87.1 nM (pChEMBL 7.059999942779541)
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)c2cc(C)cc(C)c2)C(C)(C)C)c1
InChIKey: WMVHARKWMABWRW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins
Measurement: IC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 354.45, ALogP 3.9, HBA 3, HBD 1, PSA 58.64, QED 0.85
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 (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 = 12.02 nM (pChEMBL 7.920000076293945)
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 (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 382.5, ALogP 4.6, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)C1CCCCC1
InChIKey: QLOVGCRKIODXGD-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 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 302.42, ALogP 3.54, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCCCCCC(=O)N(NC(=O)c1ccccc1)C(C)(C)C
InChIKey: IJBPQNMFTDZPCE-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 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 304.43, ALogP 3.93, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCCCCC(=O)N(NC(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIKey: ZFZDRAPGYFEAMH-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 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 318.46, ALogP 4.16, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): Cc1cc(C)cc(C(=O)NN(C(=O)CCC(C)C)C(C)(C)C)c1
InChIKey: GDMBRNZZYOENTR-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 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 318.46, ALogP 4.01, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1cc(C)cc(C(=O)NN(C(=O)CCCC(C)C)C(C)(C)C)c1
InChIKey: HKQDASFGWZFSKG-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 332.49, ALogP 4.4, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCCCCC(=O)N(NC(=O)c1ccc(CC)cc1)C(C)(C)C
InChIKey: KOPLUAQUCVXMAW-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.46, ALogP 4.1, HBA 2, HBD 1, PSA 49.41, QED 0.63
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 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: P34021
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: 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 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 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