lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1)OCc1ccccc1
InChIKey: SGZWYNUJLMTSMJ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCCOC(=O)/C=C/c1ccc(O)cc1
InChIKey: XEPISKMSORQJRU-RMKNXTFCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by plate reader analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 220.27, ALogP 2.75, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: FZXXSFNQRDLQTC-YRNVUSSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by spectrophotometric method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 296.37, ALogP 4.44, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)Oc2cc(C)ccc2C(C)C)ccc1O
InChIKey: SAPCTEIJDRQWKM-JXMROGBWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.39, ALogP 4.45, HBA 4, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CCCc1nc(C)nc(N(C=O)Cc2ccc(Cl)cc2)n1
InChIKey: MMOUOMNVSSJFCB-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.78, ALogP 2.95, HBA 4, HBD 0, PSA 58.98, QED 0.77
Compound (SMILES): Cc1nc(NCc2ccc(Cl)cc2)nc(C(F)(F)C(F)(F)F)n1
InChIKey: XLVJHWMVEUSZCG-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 352.69, ALogP 4.1, HBA 4, HBD 1, PSA 50.7, QED 0.84
Compound (SMILES): CCCc1nc(C)nc(NCc2ccc(Cl)cc2)n1
InChIKey: IQNYFIOBTSJYJX-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 276.77, ALogP 3.4, HBA 4, HBD 1, PSA 50.7, QED 0.91
Compound (SMILES): Cc1nc(N(C=O)Cc2ccccc2)nc(C(F)(F)F)n1
InChIKey: MWVWISORNPKVBN-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 296.25, ALogP 2.36, HBA 4, HBD 0, PSA 58.98, QED 0.81
Compound (SMILES): CC(=O)N(Cc1ccccc1)c1nc(C)nc(C(F)(F)F)n1
InChIKey: KMCQFUADQJMPFK-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 310.28, ALogP 2.75, HBA 4, HBD 0, PSA 58.98, QED 0.87
Compound (SMILES): CCC(=O)N(Cc1ccccc1)c1nc(C)nc(C(F)(F)F)n1
InChIKey: LESSKVKCSCLUEY-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 324.31, ALogP 3.14, HBA 4, HBD 0, PSA 58.98, QED 0.87
Compound (SMILES): CCCC(=O)N(Cc1ccccc1)c1nc(C)nc(C(F)(F)F)n1
InChIKey: RDSBQCWAOJJRES-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 338.33, ALogP 3.53, HBA 4, HBD 0, PSA 58.98, QED 0.84
Compound (SMILES): Cc1nc(N(Cc2ccccc2)C(=O)C(C)(C)C)nc(C(F)(F)F)n1
InChIKey: JNEDLSODIIFRHX-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.36, ALogP 3.78, HBA 4, HBD 0, PSA 58.98, QED 0.84
Compound (SMILES): Cc1nc(C(F)F)nc(N(C=O)Cc2ccc(Cl)cc2)n1
InChIKey: ZKCIRTFOYCOMQU-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.71, ALogP 2.93, HBA 4, HBD 0, PSA 58.98, QED 0.8
Compound (SMILES): Cc1nc(N(C=O)Cc2ccc(Cl)cc2)nc(C(F)(F)F)n1
InChIKey: GDILJKGSBANGRH-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 330.7, ALogP 3.02, HBA 4, HBD 0, PSA 58.98, QED 0.81
Compound (SMILES): Cc1nc(N(C=O)Cc2ccc(Cl)cc2)nc(C(F)(F)C(F)(F)F)n1
InChIKey: VWEAXEILQUAYJY-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 380.7, ALogP 3.65, HBA 4, HBD 0, PSA 58.98, QED 0.59
Compound (SMILES): CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C
InChIKey: YRCWMUGSTMCXAS-UHFFFAOYSA-N
Target: Ryanodien receptor (SINGLE PROTEIN), Spodoptera exigua
UniProt: H9CNL0
Assay: Activation of ryanodine receptor in sixth-instar larvae of Spodoptera litura muscle membrane assessed as induction of Ca2+ pump after 30 min
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 650.4, ALogP 7.01, HBA 3, HBD 2, PSA 58.2, QED 0.25
Compound (SMILES): Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)C
InChIKey: LCKSCZRIDVECQD-UHFFFAOYSA-N
Target: Ryanodien receptor (SINGLE PROTEIN), Spodoptera exigua
UniProt: H9CNL0
Assay: Activation of ryanodine receptor in sixth-instar larvae of Spodoptera litura muscle membrane assessed as induction of Ca2+ pump after 30 min
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 590.28, ALogP 6.28, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): Cc1cc(C(F)(F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)C
InChIKey: LCMLHYCLXWWHPP-UHFFFAOYSA-N
Target: Ryanodien receptor (SINGLE PROTEIN), Spodoptera exigua
UniProt: H9CNL0
Assay: Activation of ryanodine receptor in sixth-instar larvae of Spodoptera litura muscle membrane assessed as induction of Ca2+ pump after 30 min
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 540.27, ALogP 5.64, HBA 2, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)C
InChIKey: VTFNFFILEKBQLG-UHFFFAOYSA-N
Target: Ryanodien receptor (SINGLE PROTEIN), Spodoptera exigua
UniProt: H9CNL0
Assay: Activation of ryanodine receptor in sixth-instar larvae of Spodoptera litura muscle membrane assessed as induction of Ca2+ pump after 30 min
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 506.26, ALogP 4.89, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): Cc1cc(OC(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)C
InChIKey: HZSRROHCHQAAAY-UHFFFAOYSA-N
Target: Ryanodien receptor (SINGLE PROTEIN), Spodoptera exigua
UniProt: H9CNL0
Assay: Activation of ryanodine receptor in sixth-instar larvae of Spodoptera litura muscle membrane assessed as induction of Ca2+ pump after 30 min
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 488.27, ALogP 4.59, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)c1cccc(Br)c1C(=O)NC(C)C
InChIKey: HFHRPBGKXBNKII-UHFFFAOYSA-N
Target: Ryanodien receptor (SINGLE PROTEIN), Spodoptera exigua
UniProt: H9CNL0
Assay: Activation of ryanodine receptor in sixth-instar larvae of Spodoptera litura muscle membrane assessed as induction of Ca2+ pump after 30 min
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.71, ALogP 4.8, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)c1ccccc1C(=O)NC(C)C
InChIKey: WQBQRNDJESIQNZ-UHFFFAOYSA-N
Target: Ryanodien receptor (SINGLE PROTEIN), Spodoptera exigua
UniProt: H9CNL0
Assay: Activation of ryanodine receptor in sixth-instar larvae of Spodoptera litura muscle membrane assessed as induction of Ca2+ pump after 30 min
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 330.82, ALogP 4.04, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CSCC(C)(C)NC(=O)c1c(C(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)cc(Cl)c(Cl)c1I
InChIKey: PDDXVOYHOWHMCO-UHFFFAOYSA-N
Target: Ryanodien receptor (SINGLE PROTEIN), Spodoptera exigua
UniProt: H9CNL0
Assay: Activation of ryanodine receptor in sixth-instar larvae of Spodoptera litura muscle membrane assessed as induction of Ca2+ pump after 30 min
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 719.29, ALogP 8.32, HBA 3, HBD 2, PSA 58.2, QED 0.17
Compound (SMILES): CC1(C)CCCC2(C)OC(=O)C=C12
InChIKey: IMKHDCBNRDRUEB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 45 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 30.03 nM (pChEMBL 7.519999980926514)
Descriptors: MW 180.25, ALogP 2.44, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): Cc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC2(CCCCC2)C1=O
InChIKey: SCFSFPDUDOHUHY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase (SINGLE PROTEIN), Zea mays
UniProt: Q3V4E6
Assay: Inhibition of Zea mays (maize) chloroplastic ACCase using acetyl-coA as substrate assessed as inhibition of [14C]NaHCO3 incorporation into malonyl-coA incubated for 10 min prior to substrate addition measured for 20 min by liquid scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.91, ALogP 5.35, HBA 4, HBD 0, PSA 47.03, QED 0.67
Compound (SMILES): O=[N+]([O-])/N=C1\N(CCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1
InChIKey: RYYRNTOJTBSRIT-HCTXVGCHSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 593.48, ALogP 3.37, HBA 6, HBD 0, PSA 149.74, QED 0.15
Compound (SMILES): O=[N+]([O-])/N=C1\N(CCCCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1
InChIKey: BAGKOBAZPHKDPG-SWMYPXFDSA-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 649.58, ALogP 4.94, HBA 6, HBD 0, PSA 149.74, QED 0.1
Compound (SMILES): CCCCCCCCC(=O)CC(=O)c1ccc[nH]1
InChIKey: GJYXHBUMEDVEOI-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH oxidase activity
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 249.35, ALogP 3.91, HBA 2, HBD 1, PSA 49.93, QED 0.39
Compound (SMILES): CC1=C(C(C)c2cccc(Oc3ccccc3)c2)OC2/C(=N/O)CCN2C1=O
InChIKey: FCRGQYVKIZANDE-FCDQGJHFSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH oxidase activity
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.43, ALogP 4.28, HBA 5, HBD 1, PSA 71.36, QED 0.64
Compound (SMILES): CCCCCCCC1=C(C)C(=O)N2CC/C(=N\O)C2O1
InChIKey: SWUOMOKIAMYJDN-FOWTUZBSSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH oxidase activity
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 280.37, ALogP 3.04, HBA 4, HBD 1, PSA 62.13, QED 0.46
Compound (SMILES): CC1=C(C(C)c2cccc(Oc3ccccc3)c2)OC2C(O)CCN2C1=O
InChIKey: JEMRWTBDJCHWAI-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH-ubiquinone oxidoreductase activity
Measurement: IC50 = 14310 nM (pChEMBL 4.840000152587891)
Descriptors: MW 365.43, ALogP 3.81, HBA 4, HBD 1, PSA 59, QED 0.9
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)O)cc1CC=C(C)C
InChIKey: HZLABQIGSINVSS-RMKNXTFCSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 274.32, ALogP 3.22, HBA 3, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): C#CCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIKey: FNHRETLPLGSTBV-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 315.76, ALogP 3.1, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): C#CCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: QAWLSTWQUFLACC-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Oryza sativa subsp. japonica
UniProt: Q9AR38
Assay: Inhibition of protoporphyrinogen-9 oxidase in Echinochloa esculenta seed after 5 min by Dixon plot analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 333.75, ALogP 3.23, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1c1ccc(Cl)cc1F
InChIKey: ORFCGRZEOCPJEX-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Oryza sativa subsp. japonica
UniProt: Q9AR38
Assay: Inhibition of protoporphyrinogen-9 oxidase in Echinochloa esculenta seed after 5 min by Dixon plot analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 279.7, ALogP 3.22, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CC(C)OC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: LKXJESTUTBOTSI-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Oryza sativa subsp. japonica
UniProt: Q9AR38
Assay: Inhibition of protoporphyrinogen-9 oxidase in Echinochloa esculenta seed after 5 min by Dixon plot analysis
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.79, ALogP 3.79, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: MJQBFSWPMMHVSM-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Oryza sativa subsp. japonica
UniProt: Q9AR38
Assay: Inhibition of protoporphyrinogen-9 oxidase in Echinochloa esculenta seed after 5 min by Dixon plot analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 261.71, ALogP 3.08, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CC(C)OC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIKey: GZOMDEWNWODVJF-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays (maize) seed after 5 min by Dixon plot analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 347.8, ALogP 3.65, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): O=[N+]([O-])/N=C1\NCOCN1Cc1cnc(Cl)s1
InChIKey: LOXCNVOJGRNBFX-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.69, ALogP 0.68, HBA 5, HBD 1, PSA 92.89, QED 0.65
Compound (SMILES): O=[N+]([O-])/N=C1\NCOCN1Cc1ccc(Cl)nc1
InChIKey: RHEABVUOLZOFCR-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 271.66, ALogP 0.62, HBA 4, HBD 1, PSA 92.89, QED 0.49
Compound (SMILES): CC(C(=O)C(C)c1cccc(Oc2ccccc2)c1)C(=O)N1C=CCC1
InChIKey: RYJCZASYVDPJHS-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH-ubiquinone oxidoreductase activity
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 349.43, ALogP 4.53, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): CC(C(=O)C(C)c1cccc(Oc2ccccc2)c1)C(=O)N1CC[C@H](O)C1
InChIKey: OIMXBOSCSZXRHQ-HTWSVDAQSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH oxidase activity
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 367.45, ALogP 3.38, HBA 4, HBD 1, PSA 66.84, QED 0.8
Compound (SMILES): COC(=O)c1c[nH]c2ccccc12
InChIKey: QXAUTQFAWKKNLM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.95, HBA 2, HBD 1, PSA 42.09, QED 0.67
Compound (SMILES): O=C(O)c1ccc2c(c1)no[n+]2[O-]
InChIKey: AXRCJZJVVZUOHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 180.12, ALogP 0.16, HBA 4, HBD 1, PSA 90.27, QED 0.63
Compound (SMILES): Cc1nc(CF)nc(NCc2ccccc2)n1
InChIKey: UQIZIFLLUIGTEU-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 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 232.26, ALogP 2.26, HBA 4, HBD 1, PSA 50.7, QED 0.88
Compound (SMILES): Cc1nc(NCc2ccccc2)nc(C(F)F)n1
InChIKey: XXJRWHFIWNFOMV-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 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 250.25, ALogP 2.73, HBA 4, HBD 1, PSA 50.7, QED 0.91
Compound (SMILES): CCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: GLWNOWXICSXGBG-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ1 photosystem II protein D1 Ser264Ala mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 319.16, ALogP 3.01, HBA 4, HBD 0, PSA 51.44, QED 0.8
Compound (SMILES): CCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: SUCWKEBEXAAQHI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ1 photosystem II protein D1 Ser264Ala mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.13, ALogP 2.62, HBA 4, HBD 0, PSA 51.44, QED 0.76
Compound (SMILES): CC(C)CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: FVUBKPQWWBEGTP-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ1 photosystem II protein D1 Ser264Ala mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 333.19, ALogP 3.25, HBA 4, HBD 0, PSA 51.44, QED 0.79
Compound (SMILES): CCCCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: RHNMCVSYBKAZRI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ1 photosystem II protein D1 Ser264Ala mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.27, ALogP 4.57, HBA 4, HBD 0, PSA 51.44, QED 0.55
Compound (SMILES): CCCC(CCC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: CHQFOEBBWBCMAV-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ1 photosystem II protein D1 Ser264Ala mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.27, ALogP 4.42, HBA 4, HBD 0, PSA 51.44, QED 0.73
Compound (SMILES): O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1C1CCCCC1
InChIKey: CABNQZGSSCOVCK-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ1 photosystem II protein D1 Ser264Ala mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 359.22, ALogP 3.79, HBA 4, HBD 0, PSA 51.44, QED 0.73
Compound (SMILES): CCC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: WMQOKHYIONRUOR-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ1 photosystem II protein D1 Ser264Ala mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 347.21, ALogP 3.64, HBA 4, HBD 0, PSA 51.44, QED 0.78
Compound (SMILES): CCc1cc(C)cc(CC)c1C1C(=O)N2CCOCCN2C1=O
InChIKey: QHUWVQWAKAJLTJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase (SINGLE PROTEIN), Zea mays
UniProt: Q3V4E6
Assay: Inhibition of Zea mays (maize) cytosolic ACCase using acetyl-coA as substrate assessed as inhibition of [14C]NaHCO3 incorporation into malonyl-coA incubated for 10 min prior to substrate addition measured for 20 min by liquid scintillation counting
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 316.4, ALogP 1.82, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CCC(CC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: YEKIDIXGBGAKTB-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ1 photosystem II protein D1 Ser264Ala mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347.21, ALogP 3.64, HBA 4, HBD 0, PSA 51.44, QED 0.8
Compound (SMILES): CC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: AAMYARFTPGWJFZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ1 photosystem II protein D1 Ser264Ala mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 333.19, ALogP 3.25, HBA 4, HBD 0, PSA 51.44, QED 0.7
Compound (SMILES): CC(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: MAJOWZSHDXILGY-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii MZ1 photosystem II protein D1 Ser264Ala mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.16, ALogP 2.86, HBA 4, HBD 0, PSA 51.44, QED 0.76
Compound (SMILES): O=[N+]([O-])/C=C1/NCCCN1Cc1ccc(Cl)nc1
InChIKey: GEOWRBWWMXCKFQ-FLIBITNWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Inhibition of [3H]nicotine binding to alpha3 nicotinic acetylcholine receptor in Homo sapiens (human) SH-SY5Y cells co-expressing beta2beta4alpha5 Nicotinic acetylcholine receptor subunits
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 268.7, ALogP 1.61, HBA 5, HBD 1, PSA 71.3, QED 0.51
Compound (SMILES): CCOP(=S)(OCC)SCCN1C(=O)c2ccccc2C1=O
InChIKey: JYIPCLKPALTXLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase by Ellman method
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 359.41, ALogP 3.31, HBA 6, HBD 0, PSA 55.84, QED 0.52
Compound (SMILES): CCOP(=S)(OCC)SCc1ccc2ccccc2n1
InChIKey: GFZRAVDQCBNJMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase by Ellman method
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 327.41, ALogP 4.77, HBA 5, HBD 0, PSA 31.35, QED 0.68
Compound (SMILES): CCOP(=S)(OCC)SCc1ccccn1
InChIKey: QFUXDLNVRZHSCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase by Ellman method
Measurement: IC50 = 16870 nM (pChEMBL 4.769999980926514)
Descriptors: MW 277.35, ALogP 3.61, HBA 5, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): CCOP(=S)(OCC)SCc1ccncc1
InChIKey: NPPOFJFMUPHIHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase by Ellman method
Measurement: IC50 = 23950 nM (pChEMBL 4.619999885559082)
Descriptors: MW 277.35, ALogP 3.61, HBA 5, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): CCOP(=O)(OCC)SCCN1C(=O)c2ccccc2C1=O
InChIKey: OAQMLOVYIRDHFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase by Ellman method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 343.34, ALogP 3.2, HBA 6, HBD 0, PSA 72.91, QED 0.53
Compound (SMILES): CCOP(=O)(OCC)SCc1ccccn1
InChIKey: WERMETBCUODLSR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase by Ellman method
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 261.28, ALogP 3.5, HBA 5, HBD 0, PSA 48.42, QED 0.7
Compound (SMILES): CCOP(=O)(OCC)SCc1ccc2ccccc2n1
InChIKey: WSKJULADDGQUJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase by Ellman method
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 311.34, ALogP 4.65, HBA 5, HBD 0, PSA 48.42, QED 0.7
Compound (SMILES): CCOP(=O)(OCC)SCc1cccc(CSP(=O)(OCC)OCC)n1
InChIKey: REXCURJTWGGHNJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase by Ellman method
Measurement: IC50 = 91650 nM (pChEMBL 4.039999961853027)
Descriptors: MW 443.46, ALogP 5.91, HBA 9, HBD 0, PSA 83.95, QED 0.33
Compound (SMILES): CCOP(=O)(OCC)SCc1ccncc1
InChIKey: YPBUJSPCAGICDV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase by Ellman method
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 261.28, ALogP 3.5, HBA 5, HBD 0, PSA 48.42, QED 0.7
Compound (SMILES): O=S(=O)(CCc1ccccc1)CC(O)(O)C(F)(F)F
InChIKey: RBNUZFAOIRZVQC-UHFFFAOYSA-N
Target: Liver carboxylesterase B-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63010
Assay: Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver microsomes using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 298.28, ALogP 0.89, HBA 4, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): CN(C)C(=O)Nc1ccc(C#N)cc1
InChIKey: RUQIHUKZFGRXLO-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 189.22, ALogP 1.65, HBA 2, HBD 1, PSA 56.13, QED 0.73
Compound (SMILES): CN(C)C(=O)Nc1ccc(I)cc1
InChIKey: QXWBCYDYAGDZBL-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.1, ALogP 2.38, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CN(C)C(=O)Nc1ccc(Br)cc1
InChIKey: GSNZNZUNAJCHDO-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 243.1, ALogP 2.54, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CN(C)C(=O)Nc1cccc(F)c1
InChIKey: ANWCBSUPTRJETC-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 182.2, ALogP 1.92, HBA 1, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CN(C)C(=O)Nc1cccc(Cl)c1
InChIKey: QLQDWOFJALEHSP-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 198.65, ALogP 2.43, HBA 1, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)N(C)C)c1
InChIKey: BGDUKFUILQWOAE-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 194.23, ALogP 1.79, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: FRDCRCKHAAQIRU-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 209.21, ALogP 1.69, HBA 3, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): CN(C)C(=O)Nc1ccc(F)cc1
InChIKey: GNIZUUCYAIPGKZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 182.2, ALogP 1.92, HBA 1, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)N(C)C)cc1
InChIKey: QTERLAXNZRFFMZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 178.24, ALogP 2.09, HBA 1, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)N(C)C)cc1
InChIKey: LCLYWJDPJMDAQN-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 194.23, ALogP 1.79, HBA 2, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: CDHBAZHPEVDWMO-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 232.21, ALogP 2.8, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CN(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: UPFXGZRGZGFYDC-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 209.21, ALogP 1.69, HBA 3, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)OCc1ccccc1
InChIKey: SGZWYNUJLMTSMJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: FZXXSFNQRDLQTC-YRNVUSSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed-type inhibition of mushroom tyrosinase using varying levels of L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by Lineweaver-burk plot analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.37, ALogP 4.44, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1sc(-c2ccc(Cl)cc2)nc1C1C(=O)CC2(CCCCC2)C1=O
InChIKey: SCFSFPDUDOHUHY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase (SINGLE PROTEIN), Zea mays
UniProt: Q3V4E6
Assay: Inhibition of Zea mays (maize) cytosolic ACCase using acetyl-coA as substrate assessed as inhibition of [14C]NaHCO3 incorporation into malonyl-coA incubated for 10 min prior to substrate addition measured for 20 min by liquid scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.91, ALogP 5.35, HBA 4, HBD 0, PSA 47.03, QED 0.67
Compound (SMILES): CC1=C(C(C)c2cccc(Oc3ccccc3)c2)OC2C(O)CCN2C1=O
InChIKey: JEMRWTBDJCHWAI-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH oxidase activity
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 365.43, ALogP 3.81, HBA 4, HBD 1, PSA 59, QED 0.9
Compound (SMILES): C#CCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: QAWLSTWQUFLACC-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.75, ALogP 3.23, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1c1ccc(Cl)cc1F
InChIKey: ORFCGRZEOCPJEX-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 279.7, ALogP 3.22, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CC(C)OC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: LKXJESTUTBOTSI-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 365.79, ALogP 3.79, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: MJQBFSWPMMHVSM-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 261.71, ALogP 3.08, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): O=[N+]([O-])/N=C1\NCOCN1Cc1cnc(Cl)s1
InChIKey: LOXCNVOJGRNBFX-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Aphis craccivora (cowpea aphid) whole body membrane after 90 min by filter binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 277.69, ALogP 0.68, HBA 5, HBD 1, PSA 92.89, QED 0.65
Compound (SMILES): O=[N+]([O-])/N=C1\NCOCN1Cc1ccc(Cl)nc1
InChIKey: RHEABVUOLZOFCR-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Aphis craccivora (cowpea aphid) whole body membrane after 90 min by filter binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 271.66, ALogP 0.62, HBA 4, HBD 1, PSA 92.89, QED 0.49
Compound (SMILES): CC(C(=O)C(C)c1cccc(Oc2ccccc2)c1)C(=O)N1C=CCC1
InChIKey: RYJCZASYVDPJHS-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (beef) heart NAD1 assessed as NADH oxidase activity
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 349.43, ALogP 4.53, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): COC(=O)c1c[nH]c2ccccc12
InChIKey: QXAUTQFAWKKNLM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 175.19, ALogP 1.95, HBA 2, HBD 1, PSA 42.09, QED 0.67
Compound (SMILES): O=C(O)c1ccc2c(c1)no[n+]2[O-]
InChIKey: AXRCJZJVVZUOHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 180.12, ALogP 0.16, HBA 4, HBD 1, PSA 90.27, QED 0.63
Compound (SMILES): Cc1nc(CF)nc(NCc2ccccc2)n1
InChIKey: UQIZIFLLUIGTEU-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 232.26, ALogP 2.26, HBA 4, HBD 1, PSA 50.7, QED 0.88
Compound (SMILES): Cc1nc(NCc2ccccc2)nc(C(F)F)n1
InChIKey: XXJRWHFIWNFOMV-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport activity in Spinacia oleracea thylakoids assessed as inhibition of oxygen release
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 250.25, ALogP 2.73, HBA 4, HBD 1, PSA 50.7, QED 0.91
Compound (SMILES): CCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: GLWNOWXICSXGBG-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii Ar207+ photosystem II protein D1 Phe255Tyr mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.16, ALogP 3.01, HBA 4, HBD 0, PSA 51.44, QED 0.8
Compound (SMILES): CCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: SUCWKEBEXAAQHI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii Ar207+ photosystem II protein D1 Phe255Tyr mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 305.13, ALogP 2.62, HBA 4, HBD 0, PSA 51.44, QED 0.76
Compound (SMILES): CC(C)CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: FVUBKPQWWBEGTP-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii Ar207+ photosystem II protein D1 Phe255Tyr mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 333.19, ALogP 3.25, HBA 4, HBD 0, PSA 51.44, QED 0.79
Compound (SMILES): CCCCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: RHNMCVSYBKAZRI-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii Ar207+ photosystem II protein D1 Phe255Tyr mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.27, ALogP 4.57, HBA 4, HBD 0, PSA 51.44, QED 0.55
Compound (SMILES): CCCC(CCC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: CHQFOEBBWBCMAV-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii Ar207+ photosystem II protein D1 Phe255Tyr mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.27, ALogP 4.42, HBA 4, HBD 0, PSA 51.44, QED 0.73
Compound (SMILES): O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1C1CCCCC1
InChIKey: CABNQZGSSCOVCK-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii Ar207+ photosystem II protein D1 Phe255Tyr mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 359.22, ALogP 3.79, HBA 4, HBD 0, PSA 51.44, QED 0.73
Compound (SMILES): CCC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: WMQOKHYIONRUOR-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii Ar207+ photosystem II protein D1 Phe255Tyr mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 347.21, ALogP 3.64, HBA 4, HBD 0, PSA 51.44, QED 0.78
Compound (SMILES): CCC(CC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: YEKIDIXGBGAKTB-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii Ar207+ photosystem II protein D1 Phe255Tyr mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.21, ALogP 3.64, HBA 4, HBD 0, PSA 51.44, QED 0.8
Compound (SMILES): CC(C)(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: AAMYARFTPGWJFZ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii Ar207+ photosystem II protein D1 Phe255Tyr mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 333.19, ALogP 3.25, HBA 4, HBD 0, PSA 51.44, QED 0.7
Compound (SMILES): CC(C)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O
InChIKey: MAJOWZSHDXILGY-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Chlamydomonas reinhardtii
UniProt: P07753
Assay: Inhibition of Chlamydomonas reinhardtii Ar207+ photosystem II protein D1 Phe255Tyr mutant assessed as DCIP-reduction in presense of DNP-INT
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 319.16, ALogP 2.86, HBA 4, HBD 0, PSA 51.44, QED 0.76
Compound (SMILES): O=[N+]([O-])/C=C1/NCCCN1Cc1ccc(Cl)nc1
InChIKey: GEOWRBWWMXCKFQ-FLIBITNWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of [3H]alpha-BGT binding to alpha7 nicotinic acetylcholine receptor in Homo sapiens (human) SH-SY5Y cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.7, ALogP 1.61, HBA 5, HBD 1, PSA 71.3, QED 0.51