lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(C2=NCCC/C2=C\c2ccccc2)cn1
InChIKey: FTKOIFWKQNWBHH-SDNWHVSQSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 282.77, ALogP 4.4, HBA 2, HBD 0, PSA 25.25, QED 0.75
Compound (SMILES): C(=C1\CCN=C1c1cccnc1)\c1ccccc1
InChIKey: ZCMDJQFYESSODI-SDNWHVSQSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 3.36, HBA 2, HBD 0, PSA 25.25, QED 0.78
Compound (SMILES): Oc1ccc(/C=C2\CCN=C2c2cccnc2)c(O)c1
InChIKey: XCVLGVUPVCGOTO-XYOKQWHBSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 266.3, ALogP 2.77, HBA 4, HBD 2, PSA 65.71, QED 0.88
Compound (SMILES): Oc1ccc(/C=C2\CCN=C2c2cccnc2)cc1
InChIKey: FAIQXCDHHOMLRZ-JLHYYAGUSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 250.3, ALogP 3.06, HBA 3, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): Oc1cccc(/C=C2\CCN=C2c2cccnc2)c1
InChIKey: VXKOURYRIYRWJB-UKTHLTGXSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.06, HBA 3, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): Oc1ccccc1/C=C1\CCN=C1c1cccnc1
InChIKey: GNEQPZVNSPFAMT-JLHYYAGUSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 250.3, ALogP 3.06, HBA 3, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): COc1ccc(/C=C2\CCN=C2c2cccnc2)c(O)c1
InChIKey: RZAXGEHEJCMSTE-UKTHLTGXSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 280.33, ALogP 3.07, HBA 4, HBD 1, PSA 54.71, QED 0.94
Compound (SMILES): COc1ccc(/C=C2\CCN=C2c2cccnc2)c(OC)c1
InChIKey: OSZDRQKWTIKEPM-GXDHUFHOSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 294.35, ALogP 3.38, HBA 4, HBD 0, PSA 43.71, QED 0.87
Compound (SMILES): COc1ccc(/C=C2\CCN=C2c2cccnc2)cc1
InChIKey: CPVDWMTVTSRPML-SDNWHVSQSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.37, HBA 3, HBD 0, PSA 34.48, QED 0.85
Compound (SMILES): COc1cccc(/C=C2\CCN=C2c2cccnc2)c1
InChIKey: ZXSRHWVTDVMLBX-GXDHUFHOSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.37, HBA 3, HBD 0, PSA 34.48, QED 0.85
Compound (SMILES): 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 WARR33 (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: Cytochrome b-245 light chain (SINGLE PROTEIN), Bos taurus
UniProt: O46521
Assay: Inhibition of Bos taurus (bovine) heart mitochondrial NADPH oxidase activity assessed per mg protein
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 532.67, ALogP 3.82, HBA 8, HBD 2, PSA 119.36, QED 0.39
Compound (SMILES): CC[C@H](C)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]3C2)C1=O
InChIKey: NTPNSKLZWVYKGK-WWURSIHSSA-N
Target: Cytochrome b-245 light chain (SINGLE PROTEIN), Bos taurus
UniProt: O46521
Assay: Inhibition of Bos taurus (bovine) heart mitochondrial NADPH oxidase activity assessed per mg protein
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 472.62, ALogP 4.48, HBA 6, HBD 1, PSA 89.9, QED 0.59
Compound (SMILES): CC[C@H](C)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: KELSQTYNZXMABE-NMOAWYSDSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial NADH complex 1 by NADH oxidase assay
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 488.62, ALogP 3.45, HBA 7, HBD 2, PSA 110.13, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@H]3O[C@@H](C(C)(C)O)CC[C@]3(C)[C@H]1C2=O
InChIKey: CQQWSAMDCPJWPC-FHAXAJMQSA-N
Target: Cytochrome b-245 light chain (SINGLE PROTEIN), Bos taurus
UniProt: O46521
Assay: Inhibition of Bos taurus (bovine) heart mitochondrial NADPH oxidase activity assessed per mg protein
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 532.67, ALogP 5.25, HBA 8, HBD 3, PSA 122.52, QED 0.34
Compound (SMILES): CC[C@H](C)C(=O)[C@@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@H]3O[C@@H](C(C)(C)O)CC[C@]3(C)[C@H]1C2=O
InChIKey: NZUVNIFDHVYNAE-AXSAHRJFSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial NADH complex 1 by NADH oxidase assay
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 488.62, ALogP 4.89, HBA 7, HBD 3, PSA 113.29, QED 0.51
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: Cytochrome b-245 light chain (SINGLE PROTEIN), Bos taurus
UniProt: O46521
Assay: Inhibition of Bos taurus (bovine) heart mitochondrial NADPH oxidase activity assessed per mg protein
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 530.66, ALogP 3.74, HBA 8, HBD 2, PSA 119.36, QED 0.31
Compound (SMILES): CC(C)CSc1nc(OS(C)(=O)=O)cs1
InChIKey: VUKQRTDWIZJXSS-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 = 58000 nM (pChEMBL 4.239999771118164)
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: Ace-orthologous acetylcholinesterase (SINGLE PROTEIN), Nephotettix cincticeps
UniProt: Q9NJH6
Assay: Inhibition of drug-susceptible Nephotettix cincticeps Ageo (green rice leafhopper) acetylcholinesterase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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: Ace-orthologous acetylcholinesterase (SINGLE PROTEIN), Nephotettix cincticeps
UniProt: Q9NJH6
Assay: Inhibition of drug-susceptible Nephotettix cincticeps Ageo (green rice leafhopper) acetylcholinesterase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Ace-orthologous acetylcholinesterase (SINGLE PROTEIN), Nephotettix cincticeps
UniProt: Q9NJH6
Assay: Inhibition of drug-susceptible Nephotettix cincticeps Ageo (green rice leafhopper) acetylcholinesterase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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), Bos taurus
UniProt: P23795
Assay: Inhibition of Bos taurus (bovine) erythrocytes acetylcholinesterase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 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), 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 = 1258.93 nM (pChEMBL 5.900000095367432)
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), 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 = 28183.83 nM (pChEMBL 4.550000190734863)
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: 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 = 67608.3 nM (pChEMBL 4.170000076293945)
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), 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 = 13489.63 nM (pChEMBL 4.869999885559082)
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), 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 = 2238.72 nM (pChEMBL 5.650000095367432)
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), 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 = 23988.33 nM (pChEMBL 4.619999885559082)
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), 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 = 47863.01 nM (pChEMBL 4.320000171661377)
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), 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 = 14791.08 nM (pChEMBL 4.829999923706055)
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), 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 = 26915.35 nM (pChEMBL 4.570000171661377)
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), Aedes aegypti
UniProt: Q9GSG8
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)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 = 870.96 nM (pChEMBL 6.059999942779541)
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), 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 = 3630.78 nM (pChEMBL 5.440000057220459)
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), 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 = 144.54 nM (pChEMBL 6.840000152587891)
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 = 128.82 nM (pChEMBL 6.889999866485596)
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), 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 = 323.59 nM (pChEMBL 6.489999771118164)
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: 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 = 1698.24 nM (pChEMBL 5.769999980926514)
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 = 151.36 nM (pChEMBL 6.820000171661377)
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 = 30.9 nM (pChEMBL 7.510000228881836)
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 = 6.607 nM (pChEMBL 8.180000305175781)
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 = 134.9 nM (pChEMBL 6.869999885559082)
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), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 7.079 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), 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 = 17.38 nM (pChEMBL 7.760000228881836)
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), 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 = 19054.61 nM (pChEMBL 4.71999979019165)
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), 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 = 7762.47 nM (pChEMBL 5.110000133514404)
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), 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 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), 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 = 1174.9 nM (pChEMBL 5.929999828338623)
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), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 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), 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 = 1148.15 nM (pChEMBL 5.940000057220459)
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), 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 = 1230.27 nM (pChEMBL 5.909999847412109)
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), 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 = 302 nM (pChEMBL 6.519999980926514)
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), 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 = 1778.28 nM (pChEMBL 5.75)
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), 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 = 446.68 nM (pChEMBL 6.349999904632568)
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), 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 = 33.11 nM (pChEMBL 7.480000019073486)
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), 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 = 2.884 nM (pChEMBL 8.539999961853027)
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), 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 = 426.58 nM (pChEMBL 6.369999885559082)
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), 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 = 16218.1 nM (pChEMBL 4.789999961853027)
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), 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 = 4.365 nM (pChEMBL 8.359999656677246)
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), 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 = 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: 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 = 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: P34021
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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: P34021
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): Cc1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1
InChIKey: CDBUBDOIZDUJLX-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 = 18.62 nM (pChEMBL 7.730000019073486)
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 (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 = 5.754 nM (pChEMBL 8.239999771118164)
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 (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 = 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: P34021
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: 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 374.87, ALogP 4.24, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1ccc(C)c(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)c1
InChIKey: ZGQJECISIKVETQ-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 = 73600 nM (pChEMBL 4.130000114440918)
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 (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 = 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): COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1
InChIKey: WMVHARKWMABWRW-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 = 66.07 nM (pChEMBL 7.179999828338623)
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 (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 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: 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 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)c1ccccc1F
InChIKey: KPBKAGVIPGPRAK-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 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 (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 = 169.82 nM (pChEMBL 6.769999980926514)
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 (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 = 104.71 nM (pChEMBL 6.980000019073486)
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 (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 = 223.87 nM (pChEMBL 6.650000095367432)
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 (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 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 310.4, ALogP 3.58, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCc1ccccc1C(=O)N(NC(=O)c1ccccc1)C(C)(C)C
InChIKey: ZTRFLUQOXMKABJ-UHFFFAOYSA-N
Target: Ecdysone receptor (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 = 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)c1ccccc1Cl)C(=O)c1ccccc1Cl
InChIKey: XYKDBVSVTYPSCQ-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 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 365.26, ALogP 4.58, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1Br)C(=O)c1ccccc1Cl
InChIKey: XOMSSWCTXPZCIF-UHFFFAOYSA-N
Target: Ecdysone receptor (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 = 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: P34021
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: 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 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: P34021
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: P34021
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: 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 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: P34021
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: 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 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: Cycloeucalenol cycloisomerase (SINGLE PROTEIN), Zea mays
UniProt: B6TK44
Assay: Inhibition of Zea mays (maize) cycloeucalenol-obtusifolial isomerase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.53, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1c1ccccc1
InChIKey: QBGQIMOGHUXVKB-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays (maize) seed after 5 min by Dixon plot analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.26, ALogP 2.43, HBA 2, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1c1ccccc1F
InChIKey: PINAKBXFAZUJBZ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays (maize) seed after 5 min by Dixon plot analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 245.25, ALogP 2.57, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): C#CCN1C(=O)COc2ccc(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIKey: MZRQAUFRLWLFIR-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays (maize) seed after 5 min by Dixon plot analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 336.35, ALogP 1.79, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(I)cc1)C(=O)c1ccccc1Cl
InChIKey: XVGIYJFMSOEXKP-UHFFFAOYSA-N
Target: Ecdysone receptor (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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 456.71, ALogP 4.53, HBA 2, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): S=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCC2
InChIKey: CMSFZVSAFKVXCD-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 328.26, ALogP 3.71, HBA 5, HBD 0, PSA 14.79, QED 0.74
Compound (SMILES): S=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCCCC2
InChIKey: CUZOSVZQNXULTO-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.31, ALogP 4.49, HBA 5, HBD 0, PSA 14.79, QED 0.7
Compound (SMILES): CCNc1nc(C)nc(NCC)n1
InChIKey: BLJHSTKKPDGEHP-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Cichorium intybus
UniProt: Q9SPL6
Assay: Inhibition of photosystem-mediated photosynthetic electron transport in Scenedesmus acutus assessed as reduction of oxygen evolution
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 181.24, ALogP 1.04, HBA 5, HBD 2, PSA 62.73, QED 0.73
Compound (SMILES): CCNc1nc(NCC)nc(C(Cl)(Cl)Cl)n1
InChIKey: LWVNTGBZUZCBDW-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Cichorium intybus
UniProt: Q9SPL6
Assay: Inhibition of photosystem-mediated photosynthetic electron transport in Scenedesmus acutus assessed as reduction of oxygen evolution
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 284.58, ALogP 2.56, HBA 5, HBD 2, PSA 62.73, QED 0.83
Compound (SMILES): CCNc1nc(NCC)nc(C(F)(F)F)n1
InChIKey: VLKWQQFBFMQSNA-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Cichorium intybus
UniProt: Q9SPL6
Assay: Inhibition of photosystem-mediated photosynthetic electron transport in Scenedesmus acutus assessed as reduction of oxygen evolution
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 235.21, ALogP 1.75, HBA 5, HBD 2, PSA 62.73, QED 0.83
Compound (SMILES): CCOC(=O)c1nc(C)nc(NC(C)CC)n1
InChIKey: IRZGQHAUKORUSD-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 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 238.29, ALogP 1.57, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): CCOC(=O)c1nc(C)nc(NCc2ccccc2)n1
InChIKey: OHFHTXCGUVTUDP-UHFFFAOYSA-N
Target: Chloroplast thylakoid membrane protein (psbA) (SINGLE PROTEIN), Chenopodium album
UniProt: Q31945
Assay: Inhibition of photosynthetic electron transport protein complex in wild type Chenopodium album thylakoid
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 272.31, ALogP 1.97, HBA 6, HBD 1, PSA 77, QED 0.84
Compound (SMILES): CCOC(=O)c1nc(C)nc(NC(C)C)n1
InChIKey: GLOMTRBMMQBJNB-UHFFFAOYSA-N
Target: Chloroplast thylakoid membrane protein (psbA) (SINGLE PROTEIN), Chenopodium album
UniProt: Q31945
Assay: Inhibition of photosynthetic electron transport protein complex in wild type Chenopodium album thylakoid
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 224.26, ALogP 1.18, HBA 6, HBD 1, PSA 77, QED 0.77