lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCC(=O)NCCCc1ccc(OC)c(OC)c1
InChIKey: WRGLTJKMVKDUBQ-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.52, ALogP 4.89, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CCCCCCCCCCCCNC(=O)c1ccc(OC)c(OC)c1
InChIKey: AOJDDHRWDUBGPM-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.52, ALogP 5.35, HBA 3, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): CCCCCCCCCCCNC(=O)Cc1ccc(OC)c(OC)c1
InChIKey: VXYABVBRLHPQOS-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 349.52, ALogP 4.89, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CCCCCCCCCCNC(=O)CCc1ccc(OC)c(OC)c1
InChIKey: QQOPCSHHOVWSJS-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.52, ALogP 4.89, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIKey: UYVDEBGWWFRCBN-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 327.42, ALogP 3.93, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCCCc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIKey: NHYJQGQNTZGQNF-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 327.42, ALogP 3.98, HBA 3, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): CCCCCCCCc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIKey: LXCVFXJUYGZVJJ-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.53, ALogP 5.54, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CCCCCCCOc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIKey: PKGFWOHSZJUCCV-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 385.5, ALogP 4.98, HBA 4, HBD 1, PSA 56.79, QED 0.52
Compound (SMILES): CCCCCCCOc1cccc(C(=O)NCc2ccc(OC)c(OC)c2)c1
InChIKey: GEKBPSWLTJFLQM-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 385.5, ALogP 4.98, HBA 4, HBD 1, PSA 56.79, QED 0.52
Compound (SMILES): CCCCCCCOc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)c(O)c1
InChIKey: RRKXUECAAPAJDC-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 401.5, ALogP 4.69, HBA 5, HBD 2, PSA 77.02, QED 0.5
Compound (SMILES): CCCCCCCC(=O)OCCOC(=O)CCCCCCC
InChIKey: HTNFLUQQANUSLR-UHFFFAOYSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of DGKalpha in human erythrocytes using OAG as substrate preincubated for 1 min followed by OAG addition and measured after 8 mins in presence of [gamma-32P]ATP
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 314.47, ALogP 4.79, HBA 4, HBD 0, PSA 52.6, QED 0.32
Compound (SMILES): Cc1cc(Cl)ccc1-n1c(=S)n2n(c1=S)CCCC2
InChIKey: CRCQVECXWJGIFN-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 311.86, ALogP 4.29, HBA 5, HBD 0, PSA 14.79, QED 0.73
Compound (SMILES): Fc1cc(Cl)ccc1-n1c(=S)n2n(c1=S)CCCC2
InChIKey: AWEAXPJRMRGYHL-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 315.83, ALogP 4.13, HBA 5, HBD 0, PSA 14.79, QED 0.74
Compound (SMILES): C#CCOc1cc(-n2c(=S)n3n(c2=S)CCCC3)c(F)cc1Cl
InChIKey: UGUYBXRINHSHDV-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.87, ALogP 4.14, HBA 6, HBD 0, PSA 24.02, QED 0.6
Compound (SMILES): CC(C)Oc1cc(-n2c(=S)n3n(c2=S)CCCC3)c(F)cc1Cl
InChIKey: YGQJJXAZTDQWBV-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 373.91, ALogP 4.91, HBA 6, HBD 0, PSA 24.02, QED 0.71
Compound (SMILES): S=c1s/c(=N\c2ccc(Br)cc2)n2n1CCCC2
InChIKey: ICRCGJXKHDVZBV-KAMYIIQDSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.29, ALogP 3.87, HBA 5, HBD 0, PSA 22.22, QED 0.72
Compound (SMILES): S=c1s/c(=N\c2ccc(OCc3ccc(Cl)cc3)cc2)n2n1CCCC2
InChIKey: JYSBLYQJTYLHGK-UZYVYHOESA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 403.96, ALogP 5.34, HBA 6, HBD 0, PSA 31.45, QED 0.55
Compound (SMILES): Cc1cc(Cl)ccc1/N=c1\sc(=S)n2n1CCCC2
InChIKey: MNGWMNYHZWVRJJ-QINSGFPZSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 311.86, ALogP 4.07, HBA 5, HBD 0, PSA 22.22, QED 0.73
Compound (SMILES): Fc1cc(Cl)ccc1/N=c1\sc(=S)n2n1CCCC2
InChIKey: PTRBARPXPPXLQC-PTNGSMBKSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 315.83, ALogP 3.9, HBA 5, HBD 0, PSA 22.22, QED 0.73
Compound (SMILES): C#CCOc1cc(/N=c2\sc(=S)n3n2CCCC3)c(F)cc1Cl
InChIKey: QORHTUCXBAALLL-JXAWBTAJSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 369.87, ALogP 3.91, HBA 6, HBD 0, PSA 31.45, QED 0.61
Compound (SMILES): CC(C)Oc1cc(/N=c2\sc(=S)n3n2CCCC3)c(F)cc1Cl
InChIKey: QQLUVEFGXDYNNA-JXAWBTAJSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 373.91, ALogP 4.69, HBA 6, HBD 0, PSA 31.45, QED 0.73
Compound (SMILES): COC(=O)CSc1cc(/N=c2\sc(=S)n3n2CCCC3)c(F)cc1Cl
InChIKey: QKAKQVQVRZNCMP-JXAWBTAJSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.96, ALogP 4.16, HBA 8, HBD 0, PSA 48.52, QED 0.42
Compound (SMILES): S=c1n(-c2ccccc2)c(=S)n2n1CCCC2
InChIKey: XEVNVRZVXJEGHD-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 263.39, ALogP 3.33, HBA 5, HBD 0, PSA 14.79, QED 0.73
Compound (SMILES): S=c1n(-c2ccc(Cl)cc2)c(=S)n2n1CCCC2
InChIKey: GNRRKFJXGYJVOW-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 297.84, ALogP 3.99, HBA 5, HBD 0, PSA 14.79, QED 0.74
Compound (SMILES): S=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCCC2
InChIKey: LXNKRCQRMCZKJB-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 342.29, ALogP 4.1, HBA 5, HBD 0, PSA 14.79, QED 0.73
Compound (SMILES): S=c1n(-c2ccc(OCc3ccc(Cl)cc3)cc2)c(=S)n2n1CCCC2
InChIKey: ICWZLHMSHBPTCG-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.96, ALogP 5.57, HBA 6, HBD 0, PSA 24.02, QED 0.53
Compound (SMILES): S=c1s/c(=N\c2ccccc2)n2n1CCCC2
InChIKey: KDFTYXGFQYBZTR-QBFSEMIESA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 263.39, ALogP 3.11, HBA 5, HBD 0, PSA 22.22, QED 0.72
Compound (SMILES): S=c1s/c(=N\c2ccc(Cl)cc2)n2n1CCCC2
InChIKey: LKSWAHGLRILKKS-KAMYIIQDSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedlings etioplasts homogenates assessed as reduction in protoporphyrin IX production by fluorescence spectroscopy
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 297.84, ALogP 3.76, HBA 5, HBD 0, PSA 22.22, QED 0.73
Compound (SMILES): CC(Br)/C=C/C(=O)N(Cc1ccc(Cl)cc1)CC(C)C
InChIKey: QVWCBMOTDJRONN-RUDMXATFSA-N
Target: Protoporphyrinogen oxidase 1, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P55826
Assay: Inhibition of protoporphyrinogen oxidase in Gossypium hirsutum (cotton) seedlings assessed as inhibition of protox preparation in cotyledons
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.71, ALogP 4.66, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): c1ccc(-c2nnco2)cc1
InChIKey: ZEOMRHKTIYBETG-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 146.15, ALogP 1.74, HBA 3, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): Sc1nnc(-c2ccccn2)o1
InChIKey: KXNWRPICZLNODY-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 179.2, ALogP 1.42, HBA 5, HBD 1, PSA 51.81, QED 0.67
Compound (SMILES): Sc1nnc(-c2ccco2)o1
InChIKey: UUBKWODOINKONV-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 168.18, ALogP 1.62, HBA 5, HBD 1, PSA 52.06, QED 0.66
Compound (SMILES): Sc1nnc(-c2cccs2)o1
InChIKey: BRVMOBLCZJOKJV-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 184.25, ALogP 2.09, HBA 5, HBD 1, PSA 38.92, QED 0.69
Compound (SMILES): Sc1nnc(-c2ccc3ccccc3c2)o1
InChIKey: LQEGQLIUHNPMMF-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.28, ALogP 3.18, HBA 4, HBD 1, PSA 38.92, QED 0.65
Compound (SMILES): Sc1nnc(-c2ccccc2Cl)o1
InChIKey: AKCRXJLXQXIAPA-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 212.66, ALogP 2.68, HBA 4, HBD 1, PSA 38.92, QED 0.74
Compound (SMILES): Sc1nnc(-c2cccc(Cl)c2)o1
InChIKey: NGUFILSIVAEODZ-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 212.66, ALogP 2.68, HBA 4, HBD 1, PSA 38.92, QED 0.74
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: MUFWSGAENICYQA-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 212.66, ALogP 2.68, HBA 4, HBD 1, PSA 38.92, QED 0.74
Compound (SMILES): Cc1cccc(-c2nnc(S)o2)c1
InChIKey: ZWFUVAUYXCCMQQ-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 192.24, ALogP 2.33, HBA 4, HBD 1, PSA 38.92, QED 0.7
Compound (SMILES): Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc4cccnc34)nc2n1
InChIKey: HFOXYAPCRUPHDA-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Nicotiana tabacum
UniProt: C0L093
Assay: Inhibition of wild type Nicotiana tabacum (tobacco) GST-tagged acetolactate synthase expressed in Escherichia coli by modified Westerfeld method
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 354.4, ALogP 2.09, HBA 7, HBD 1, PSA 102.14, QED 0.6
Compound (SMILES): Cc1ccn2nc(S(=O)(=O)Nc3c(C#N)ccc4cccnc34)nc2n1
InChIKey: JRBGSXSTFAMCCR-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Nicotiana tabacum
UniProt: C0L093
Assay: Inhibition of wild type Nicotiana tabacum (tobacco) GST-tagged acetolactate synthase expressed in Escherichia coli by modified Westerfeld method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 365.38, ALogP 1.65, HBA 8, HBD 1, PSA 125.93, QED 0.58
Compound (SMILES): Cc1ccn2nc(S(=O)(=O)Nc3c(F)ccc4cccnc34)nc2n1
InChIKey: CWHXOBLQMBKMHY-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Nicotiana tabacum
UniProt: C0L093
Assay: Inhibition of wild type Nicotiana tabacum (tobacco) S4-Hra GST-tagged acetolactate synthase mutant expressed in Escherichia coli by modified Westerfeld method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 358.36, ALogP 1.92, HBA 7, HBD 1, PSA 102.14, QED 0.6
Compound (SMILES): Cc1ccn2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1
InChIKey: LSMMKKYNTPOQHR-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Nicotiana tabacum
UniProt: C0L093
Assay: Inhibition of wild type Nicotiana tabacum (tobacco) GST-tagged acetolactate synthase expressed in Escherichia coli by modified Westerfeld method
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 374.81, ALogP 2.44, HBA 7, HBD 1, PSA 102.14, QED 0.59
Compound (SMILES): Cc1ccn2nc(S(=O)(=O)Nc3c(Br)ccc4cccnc34)nc2n1
InChIKey: RIUIWENFMORKOV-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Nicotiana tabacum
UniProt: C0L093
Assay: Inhibition of wild type Nicotiana tabacum (tobacco) GST-tagged acetolactate synthase expressed in Escherichia coli by modified Westerfeld method
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.26, ALogP 2.54, HBA 7, HBD 1, PSA 102.14, QED 0.55
Compound (SMILES): Cc1cc(C)n2nc(S(=O)(=O)Nc3c(F)ccc4cccnc34)nc2n1
InChIKey: MOYIMNJGRLRSSZ-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Nicotiana tabacum
UniProt: C0L093
Assay: Inhibition of wild type Nicotiana tabacum (tobacco) S4-Hra GST-tagged acetolactate synthase mutant expressed in Escherichia coli by modified Westerfeld method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 372.39, ALogP 2.23, HBA 7, HBD 1, PSA 102.14, QED 0.59
Compound (SMILES): Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1
InChIKey: PAKXETHPGPAKDZ-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Nicotiana tabacum
UniProt: C0L093
Assay: Inhibition of wild type Nicotiana tabacum (tobacco) GST-tagged acetolactate synthase expressed in Escherichia coli by modified Westerfeld method
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 388.84, ALogP 2.74, HBA 7, HBD 1, PSA 102.14, QED 0.58
Compound (SMILES): Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Br)ccc4cccnc34)nc2n1
InChIKey: JECNQUQBFUJVRQ-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Nicotiana tabacum
UniProt: C0L093
Assay: Inhibition of wild type Nicotiana tabacum (tobacco) GST-tagged acetolactate synthase expressed in Escherichia coli by modified Westerfeld method
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 433.29, ALogP 2.85, HBA 7, HBD 1, PSA 102.14, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: FRAFMLCDGYVHNZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 336.47, ALogP 5.18, HBA 4, HBD 1, PSA 63.6, QED 0.37
Compound (SMILES): CCCCCC/C=C\CCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: IMXHPKHAMOJQHL-HJWRWDBZSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated oxygen evolution in Spinacia oleracea (spinach) thylakoid measured for 25 sec
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.51, ALogP 5.74, HBA 4, HBD 1, PSA 63.6, QED 0.24
Compound (SMILES): CCC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: XBZLKENMOXIMDN-AFJQJTPPSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated oxygen evolution in Spinacia oleracea (spinach) thylakoid measured for 25 sec
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 360.49, ALogP 5.51, HBA 4, HBD 1, PSA 63.6, QED 0.27
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@@H](O)CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1
InChIKey: BDGWQMLWIGDEKO-RMZJEPJKSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochodrial complex 1 isolated from heart submitochondrial particle by NADH oxidase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 592.95, ALogP 9.9, HBA 5, HBD 2, PSA 75.99, QED 0.07
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1
InChIKey: BDGWQMLWIGDEKO-WAEODVKJSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochodrial complex 1 isolated from heart submitochondrial particle by NADH oxidase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 592.95, ALogP 9.9, HBA 5, HBD 2, PSA 75.99, QED 0.07
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@@H](O)CCCCCCCC2=C[C@H](C)OC2=O)O1
InChIKey: GBNCDYGXXWZSAO-KTJZJERCSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochodrial complex 1 isolated from heart submitochondrial particle by NADH oxidase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 580.89, ALogP 8.09, HBA 6, HBD 3, PSA 96.22, QED 0.07
Compound (SMILES): CC(Cl)/C=C/C(=O)N(Cc1ccc(C#N)cc1)CC(C)C
InChIKey: BOVMTMZFXUMNPZ-RUDMXATFSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays (maize) seedlings assessed as proto-IX formation by fluorescence spectrophotometer
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.82, ALogP 3.73, HBA 2, HBD 0, PSA 44.1, QED 0.59
Compound (SMILES): CC(Cl)/C=C/C(=O)N(Cc1ccc(C(F)(F)F)cc1)CC(C)C
InChIKey: OETSXDVCJFOIFH-RUDMXATFSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays (maize) seedlings assessed as proto-IX formation by fluorescence spectrophotometer
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 347.81, ALogP 4.87, HBA 1, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CC(Cl)/C=C/C(=O)N(Cc1ccc(S(C)(=O)=O)cc1)CC(C)C
InChIKey: HZETXLZPTLZRRF-BJMVGYQFSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays (maize) seedlings assessed as proto-IX formation by fluorescence spectrophotometer
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 357.9, ALogP 3.26, HBA 3, HBD 0, PSA 54.45, QED 0.56
Compound (SMILES): CC(Cl)/C=C/C(=O)N(Cc1ccc(Cl)cc1)CC(C)C
InChIKey: GGKDWEAIUIWIND-RUDMXATFSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Protoporphyrinogen IX oxidase in Zea mays (maize) seedlings assessed as proto-IX formation by fluorescence spectrophotometer
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 314.26, ALogP 4.51, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): Cc1nc(NCCc2ccccc2)nc(C(F)(F)F)n1
InChIKey: HNIJHANKYXDLPT-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 282.27, ALogP 2.85, HBA 4, HBD 1, PSA 50.7, QED 0.94
Compound (SMILES): Cc1nc(NCCCc2ccccc2)nc(C(F)(F)F)n1
InChIKey: KVLRUWLMMMADLU-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 296.3, ALogP 3.24, HBA 4, HBD 1, PSA 50.7, QED 0.86
Compound (SMILES): Cc1nc(NCCCCc2ccccc2)nc(C(F)(F)F)n1
InChIKey: VYGFDGPJRNBVIU-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 310.32, ALogP 3.63, HBA 4, HBD 1, PSA 50.7, QED 0.83
Compound (SMILES): Cc1nc(N(C)Cc2ccccc2)nc(C(F)(F)F)n1
InChIKey: OJYKVEAYLPHYDR-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 282.27, ALogP 2.84, HBA 4, HBD 0, PSA 41.91, QED 0.87
Compound (SMILES): CCN(Cc1ccccc1)c1nc(C)nc(C(F)(F)F)n1
InChIKey: XKQKWKUEIGZGHZ-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.3, ALogP 3.23, HBA 4, HBD 0, PSA 41.91, QED 0.87
Compound (SMILES): Cc1nc(NC(C)c2ccccc2)nc(C(F)(F)F)n1
InChIKey: OWGCKTUPGWGMNT-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 282.27, ALogP 3.37, HBA 4, HBD 1, PSA 50.7, QED 0.94
Compound (SMILES): Cc1nc(NCc2ccc(Br)cc2)nc(C(F)(F)F)n1
InChIKey: KHGFQYKEJVWCOQ-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 347.14, ALogP 3.57, HBA 4, HBD 1, PSA 50.7, QED 0.92
Compound (SMILES): Cc1nc(NCc2ccc(C(C)(C)C)cc2)nc(C(F)(F)F)n1
InChIKey: BOLPBLHQAAIKIQ-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 324.35, ALogP 4.11, HBA 4, HBD 1, PSA 50.7, QED 0.92
Compound (SMILES): Cc1nc(NCc2ccccc2Cl)nc(C(F)(F)F)n1
InChIKey: OTMRWWVDIJUTQK-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids by cel free system
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 302.69, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.94
Compound (SMILES): Cc1nc(NCc2cccc(Cl)c2)nc(C(F)(F)F)n1
InChIKey: ZOZMRCINNPCMMR-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids by cel free system
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 302.69, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.94
Compound (SMILES): Cc1nc(NCc2ccc(Cl)cc2)nc(C(F)(F)F)n1
InChIKey: WIHMJXRTCDYOBS-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids by cel free system
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 302.69, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.94
Compound (SMILES): Cc1nc(NCc2ccc(F)cc2)nc(C(F)(F)F)n1
InChIKey: QLVALNKMYNSIER-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 286.23, ALogP 2.95, HBA 4, HBD 1, PSA 50.7, QED 0.88
Compound (SMILES): COc1ccc(CNc2nc(C)nc(C(F)(F)F)n2)cc1
InChIKey: ICVSQQXEKNTKQU-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 298.27, ALogP 2.82, HBA 5, HBD 1, PSA 59.93, QED 0.94
Compound (SMILES): Cc1nc(NCc2ccccc2C)nc(C(F)(F)F)n1
InChIKey: BVDCMYKBKRBZON-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 282.27, ALogP 3.12, HBA 4, HBD 1, PSA 50.7, QED 0.94
Compound (SMILES): Cc1cccc(CNc2nc(C)nc(C(F)(F)F)n2)c1
InChIKey: WUINKLYABSMYQL-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 282.27, ALogP 3.12, HBA 4, HBD 1, PSA 50.7, QED 0.94
Compound (SMILES): Cc1ccc(CNc2nc(C)nc(C(F)(F)F)n2)cc1
InChIKey: CZDBEGMWKHRLRE-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 282.27, ALogP 3.12, HBA 4, HBD 1, PSA 50.7, QED 0.94
Compound (SMILES): Cc1nc(NCc2ccc([N+](=O)[O-])cc2)nc(C(F)(F)F)n1
InChIKey: IXAKINJJCDRZHQ-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 313.24, ALogP 2.72, HBA 6, HBD 1, PSA 93.84, QED 0.69
Compound (SMILES): Cc1nc(NCc2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)n1
InChIKey: HKWSLHKFXALNTM-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 336.24, ALogP 3.83, HBA 4, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Fc1ccccc1-c1nnc(S)o1
InChIKey: SHXFULJIZLNGII-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 196.21, ALogP 2.16, HBA 4, HBD 1, PSA 38.92, QED 0.71
Compound (SMILES): Fc1cccc(-c2nnc(S)o2)c1
InChIKey: GUVLMQZAXFGRER-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 196.21, ALogP 2.16, HBA 4, HBD 1, PSA 38.92, QED 0.71
Compound (SMILES): Fc1ccc(-c2nnc(S)o2)cc1
InChIKey: XKMWJXQWLNRDRC-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 196.21, ALogP 2.16, HBA 4, HBD 1, PSA 38.92, QED 0.71
Compound (SMILES): Sc1nnc(-c2ccccc2Br)o1
InChIKey: UIURODGFCJJJFY-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 257.11, ALogP 2.79, HBA 4, HBD 1, PSA 38.92, QED 0.8
Compound (SMILES): COc1cccc(-c2nnc(S)o2)c1
InChIKey: SCXBGYOKNHZERF-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 208.24, ALogP 2.03, HBA 5, HBD 1, PSA 48.15, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc(S)o2)c1
InChIKey: NOUYMYSPIXNRAD-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.21, ALogP 3.04, HBA 4, HBD 1, PSA 38.92, QED 0.79
Compound (SMILES): Sc1nnc(-c2cc(Cl)ccc2Cl)o1
InChIKey: RXUCKXLYKLKJMD-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.11, ALogP 3.33, HBA 4, HBD 1, PSA 38.92, QED 0.79
Compound (SMILES): Sc1nnc(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: APHYNYBYVWUNKP-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.11, ALogP 3.33, HBA 4, HBD 1, PSA 38.92, QED 0.79
Compound (SMILES): O=C(O)c1c(O)ccc2ccccc12
InChIKey: UPHOPMSGKZNELG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins prior to substrate addition measured after 2 hrs by FRET-suppression assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 188.18, ALogP 2.24, HBA 2, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): COc1cc(O)c2c(c1C)C(C)C(O)(COC(=O)c1ccc(O)c(CC=C(C)C)c1)OC2=O
InChIKey: LHROABAUHBYOHP-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from GABA receptor in Musca domestica (house fly) head P2 membrane after 70 min by liquid scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 456.49, ALogP 3.74, HBA 8, HBD 3, PSA 122.52, QED 0.44
Compound (SMILES): C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1
InChIKey: RBQNDQOKFICJGL-UTBFYLPBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.36, ALogP 1.26, HBA 6, HBD 2, PSA 93.06, QED 0.65
Compound (SMILES): C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](C(OC(C)=O)C(=O)OC)[C@]12C
InChIKey: QSQFOIMEVMOMIJ-XTJNNKIQSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 528.6, ALogP 4.1, HBA 9, HBD 0, PSA 118.34, QED 0.32
Compound (SMILES): c1ccc(CNc2ncncn2)cc1
InChIKey: GPDBXEIESLHVLJ-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 186.22, ALogP 1.48, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1ncnc(NCc2ccccc2)n1
InChIKey: QDHCVVWEPHTOFZ-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.25, ALogP 1.79, HBA 4, HBD 1, PSA 50.7, QED 0.82
Compound (SMILES): Cc1nc(C)nc(NCc2ccccc2)n1
InChIKey: CMYGNJMNDOBEMU-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 214.27, ALogP 2.1, HBA 4, HBD 1, PSA 50.7, QED 0.85
Compound (SMILES): CCc1nc(C)nc(NCc2ccccc2)n1
InChIKey: PWJTXTFIQSXYSF-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 228.3, ALogP 2.35, HBA 4, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): CCCc1nc(C)nc(NCc2ccccc2)n1
InChIKey: CSVSYYIHOUTTIS-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 242.33, ALogP 2.74, HBA 4, HBD 1, PSA 50.7, QED 0.88
Compound (SMILES): Cc1nc(NCc2ccccc2)nc(-c2ccccc2)n1
InChIKey: DFDCMMVBZNETFL-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.34, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1nc(NCc2ccccc2)nc(C(F)(F)F)n1
InChIKey: CIHFTSMKZGYLCG-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids by cel free system
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 268.24, ALogP 2.81, HBA 4, HBD 1, PSA 50.7, QED 0.93
Compound (SMILES): CCc1nc(NCc2ccccc2)nc(C(F)(F)F)n1
InChIKey: BARRIBQCPYQLGE-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 282.27, ALogP 3.06, HBA 4, HBD 1, PSA 50.7, QED 0.94
Compound (SMILES): CC(C)c1nc(NCc2ccccc2)nc(C(F)(F)F)n1
InChIKey: VMXACWFVXVKQHI-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 296.3, ALogP 3.63, HBA 4, HBD 1, PSA 50.7, QED 0.94
Compound (SMILES): Cc1nc(NCc2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIKey: AMIVPYHKPRFFOY-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) thylakoids using oxygen electrode by Boger method
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 317.61, ALogP 3.62, HBA 4, HBD 1, PSA 50.7, QED 0.88
Compound (SMILES): CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O
InChIKey: JZPKLLLUDLHCEL-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 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 353.78, ALogP 4.58, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): S=C(NCCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: LIMVBGBQPQPSDG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of Homo sapiens (human) recombinant monoacylglycerol lipase assessed as inhibition of [3H]-2-oleolylglycerol hydrolysis after 10 min by liquid scintillation counting
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 310.25, ALogP 4.5, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): S=C(c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIKey: UGCXYBULZQHULY-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 276.19, ALogP 3, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(COc1cccc2ccccc12)N/N=C/C=C/c1ccccc1
InChIKey: UAEARJXPLUNAQI-AWFLEDEYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.39, ALogP 4.03, HBA 3, HBD 1, PSA 50.69, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: NEWRHJWDQQDMSN-BJMVGYQFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 78210 nM (pChEMBL 4.110000133514404)
Descriptors: MW 283.33, ALogP 3.06, HBA 4, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NC(CCC(=O)O)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BOBKRMCZDBZVBN-ROAICNSPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 16350 nM (pChEMBL 4.789999961853027)
Descriptors: MW 585.83, ALogP 6.58, HBA 4, HBD 4, PSA 123.93, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(N2CCOCC2)cc1
InChIKey: LDOJSLUMVHEGBG-IZZDOVSWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 293.37, ALogP 3.42, HBA 3, HBD 0, PSA 29.54, QED 0.64