lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1
InChIKey: HJNQYIKLYITOGQ-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.48, ALogP 5.11, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1
InChIKey: CHKCMNYNCPRLNW-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 492.91, ALogP 5.81, HBA 6, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): Cc1ccc(-c2cc3c(SCC(=O)Nc4cc(C(F)(F)F)ccc4Cl)nccn3n2)cc1
InChIKey: HKNNPGWJKJDXCN-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 476.91, ALogP 6.11, HBA 5, HBD 1, PSA 59.29, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1
InChIKey: ZGEHZPOONRJVHB-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 472.45, ALogP 5.3, HBA 7, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): CCN(CC)CCNc1ncnc2c1[nH]c1ccc(Cl)cc12
InChIKey: YZZGEZJZTYYZGG-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 317.82, ALogP 3.52, HBA 4, HBD 2, PSA 56.84, QED 0.73
Compound (SMILES): CN1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1
InChIKey: YVFMXQOVHCJUFX-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 301.78, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): CC1(c2ccccc2)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: LQFKPVQRHTZUFB-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 311.39, ALogP 4.85, HBA 3, HBD 1, PSA 29.85, QED 0.54
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(Cl)c(C)cc4O)c3C2c2ccccc2F)cc1
InChIKey: VPVZJFQMADAAFG-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 491.95, ALogP 5.68, HBA 4, HBD 2, PSA 78.45, QED 0.36
Compound (SMILES): COc1cccc(C2(C)Nc3ccccc3-c3nc4ccccc4n32)c1
InChIKey: GOFKBYMLZNXKGI-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 341.41, ALogP 4.86, HBA 4, HBD 1, PSA 39.08, QED 0.57
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LGNBLZYJZBTMFO-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 484.6, ALogP 6.2, HBA 5, HBD 0, PSA 56.3, QED 0.29
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(CCc2ccccc2F)c2nc3ccccc3nc12
InChIKey: IJOORSDTADHPIO-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.48, ALogP 3.93, HBA 5, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccccc1
InChIKey: SBIMKWJCWBQRSQ-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 352.44, ALogP 2.43, HBA 6, HBD 2, PSA 73.39, QED 0.81
Compound (SMILES): CC(C)(C)CC(C)(C)NCC(O)COc1ccc(Cl)cc1Cl
InChIKey: LGSFGFSFIHSWAC-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 348.31, ALogP 4.54, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4cc5ccccc5o4)nc32)c1
InChIKey: DGDUVGYPWBZNBG-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.47, ALogP 4.32, HBA 9, HBD 2, PSA 123.89, QED 0.4
Compound (SMILES): COC(=O)c1ccc(Cl)c2c1C1C=CCC1C(c1cccc3ccccc13)N2
InChIKey: HWGSLBXHTZZQOT-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 389.88, ALogP 6.11, HBA 3, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCn4ccnc4)c(=N)c32)cc1OC
InChIKey: CRBJTYVJVJERPH-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.57, ALogP 5.11, HBA 8, HBD 1, PSA 87.18, QED 0.33
Compound (SMILES): CN(N=O)C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: QKVXPISYSQXMSA-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.36, ALogP 2.81, HBA 5, HBD 1, PSA 78.84, QED 0.68
Compound (SMILES): COc1[nH]c2ccc(F)cc2c1C(=O)OCC1CCN(CCNS(C)(=O)=O)CC1.NS(=O)(=O)O
InChIKey: VQJFDBXITIOGJM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 524.59
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)ccc1[O-].[Na+].[Na+]
InChIKey: DIKPXHUJZBKYHQ-UHFFFAOYSA-L
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2815.49 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.27, ALogP 1.75, HBA 8, HBD 2, PSA 160.88, QED 0.63
Compound (SMILES): C[C@@H]1c2ccccc2Cn2cc3c(c21)C(=O)c1cccc(O[P@@](=O)([O-])OCc2ccccc2)c1C3=O.[Na+]
InChIKey: PSOVPQYKBDYKJN-UNTBIKODSA-M
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 499.46, ALogP 5.47, HBA 6, HBD 1, PSA 94.83, QED 0.32
Compound (SMILES): O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]
InChIKey: LNXMADNIUWFTPP-UHFFFAOYSA-L
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 16290 nM (pChEMBL 4.789999961853027)
Descriptors: MW 474.86, ALogP 3.52, HBA 9, HBD 5, PSA 194.15, QED 0.28
Compound (SMILES): C#C[C@@H](C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: ONNQFZOZHDEENE-SNVBAGLBSA-N
Target: Protoporphyrinogen oxidase 1, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P55826
Assay: Inhibition of Protoporphyrinogen IX oxidase in Raphanus sativus (radish) plastids assessed as reduction in protoporphyrin IX formation
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 347.77, ALogP 3.62, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): C#C[C@H](C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: ONNQFZOZHDEENE-JTQLQIEISA-N
Target: Protoporphyrinogen oxidase 1, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P55826
Assay: Inhibition of Protoporphyrinogen IX oxidase in Raphanus sativus (radish) plastids assessed as reduction in protoporphyrin IX formation
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 347.77, ALogP 3.62, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc1
InChIKey: PYJDJNXQWBEONH-CHHVJCJISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 297.31, ALogP 2.78, HBA 5, HBD 2, PSA 70, QED 0.83
Compound (SMILES): COc1ccc([C@H]2CC=CC[C@@H]2C#N)c(OC)c1OC
InChIKey: YMSJGHDALRIUAE-NEPJUHHUSA-N
Target: Tubulin polymerization-promoting protein (SINGLE PROTEIN), Bos taurus
UniProt: Q27957
Assay: Inhibition of Bos taurus (bovine) brain tubulin polymerization
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 3.29, HBA 4, HBD 0, PSA 51.48, QED 0.79
Compound (SMILES): COc1ccc([C@H]2CC=CC[C@H]2C#N)c(OC)c1OC
InChIKey: YMSJGHDALRIUAE-RYUDHWBXSA-N
Target: Tubulin polymerization-promoting protein (SINGLE PROTEIN), Bos taurus
UniProt: Q27957
Assay: Inhibition of Bos taurus (bovine) brain tubulin polymerization
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 3.29, HBA 4, HBD 0, PSA 51.48, QED 0.79
Compound (SMILES): COc1ccc([C@@H]2CC=CC[C@H]2[N+](=O)[O-])c(OC)c1OC
InChIKey: IADWXJSJTYDJAJ-CMPLNLGQSA-N
Target: Tubulin polymerization-promoting protein (SINGLE PROTEIN), Bos taurus
UniProt: Q27957
Assay: Inhibition of Bos taurus (bovine) brain tubulin polymerization
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.32, ALogP 2.79, HBA 5, HBD 0, PSA 70.83, QED 0.47
Compound (SMILES): S=c1s/c(=N\c2ccc(Br)cc2)n2n1CCC2
InChIKey: BRMWWXUYPZIDKH-RAXLEYEMSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 328.26, ALogP 3.48, HBA 5, HBD 0, PSA 22.22, QED 0.73
Compound (SMILES): O=c1n(-c2ccc(Br)cc2)c(=O)n2n1CCCC2
InChIKey: NDGQNNXSLFWYFJ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 310.15, ALogP 1.36, HBA 5, HBD 0, PSA 48.93, QED 0.8
Compound (SMILES): O=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCCC2
InChIKey: JJFWXELSEBZXEF-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 326.22, ALogP 2.73, HBA 5, HBD 0, PSA 31.86, QED 0.75
Compound (SMILES): O=c1s/c(=N\c2ccc(Br)cc2)n2n1CCCC2
InChIKey: UXHCYSLUHBOEGI-KAMYIIQDSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.22, ALogP 2.5, HBA 5, HBD 0, PSA 39.29, QED 0.79
Compound (SMILES): O=c1n(-c2ccc(Br)cc2)c(=O)n2n1CCCCC2
InChIKey: DVLPKEKNQYKWJX-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.18, ALogP 1.75, HBA 5, HBD 0, PSA 48.93, QED 0.8
Compound (SMILES): O=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCCCC2
InChIKey: GPYDTEGAFAVOEJ-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.25, ALogP 3.12, HBA 5, HBD 0, PSA 31.86, QED 0.75
Compound (SMILES): O=c1s/c(=N\c2ccc(Br)cc2)n2n1CCCCC2
InChIKey: HFVWAONFQBFRES-QINSGFPZSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.25, ALogP 2.89, HBA 5, HBD 0, PSA 39.29, QED 0.79
Compound (SMILES): S=c1s/c(=N\c2ccc(Br)cc2)n2n1CCCCC2
InChIKey: MIWGCRVVVKQAHI-QINSGFPZSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.31, ALogP 4.26, HBA 5, HBD 0, PSA 22.22, QED 0.7
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1c1ccc(Br)cc1
InChIKey: DEMFUFJSZCRLRV-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 306.16, ALogP 3.19, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=c1s/c(=N\c2ccc(Br)cc2)n2n1CCC2
InChIKey: XAEKAAGPEJEPDK-RAXLEYEMSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 312.19, ALogP 2.11, HBA 5, HBD 0, PSA 39.29, QED 0.79
Compound (SMILES): O=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCC2
InChIKey: DEVMZWUQVDJCIR-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 312.19, ALogP 2.34, HBA 5, HBD 0, PSA 31.86, QED 0.76
Compound (SMILES): O=c1n(-c2ccc(Br)cc2)c(=O)n2n1CCC2
InChIKey: FZZYEFJJQQVEDH-UHFFFAOYSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase assessed as inhibition of protoporphyrin IX by fluorescence spectrophotometry
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 296.12, ALogP 0.97, HBA 5, HBD 0, PSA 48.93, QED 0.79
Compound (SMILES): CCSc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
InChIKey: YWKALUXDFVQTEL-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 352.44, ALogP 3.46, HBA 7, HBD 1, PSA 81.54, QED 0.6
Compound (SMILES): COc1cc(OC)nc(Sc2cccc([N+](=O)[O-])c2C(=O)O)n1
InChIKey: KPDIMNDFNNAMSO-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 337.31, ALogP 2.25, HBA 8, HBD 1, PSA 124.68, QED 0.48
Compound (SMILES): COC(=O)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O
InChIKey: AWLISJDPBNXEIO-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 334.28, ALogP 1.77, HBA 8, HBD 1, PSA 117.07, QED 0.79
Compound (SMILES): COP(=O)([O-])C(C)=O.[Na+]
InChIKey: CQZYKOIQTWFNAS-UHFFFAOYSA-M
Target: Pyruvate dehydrogenase complex (PROTEIN COMPLEX), Pisum sativum
UniProt: P52904
Assay: Inhibition of Pisum sativum (pea) PDHc by spectrophotometric assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 138.06, ALogP 0.36, HBA 3, HBD 1, PSA 63.6, QED 0.56
Compound (SMILES): COc1cc(OC)nc(Oc2cccc(OC)c2C(=O)O)n1
InChIKey: SOHDJKLQVRKHRC-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 306.27, ALogP 1.99, HBA 7, HBD 1, PSA 100, QED 0.86
Compound (SMILES): CCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O
InChIKey: WAINREHATCVFJU-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 320.3, ALogP 2.38, HBA 7, HBD 1, PSA 100, QED 0.83
Compound (SMILES): COc1cc(OC)nc(Oc2cccc(OC(F)F)c2C(=O)O)n1
InChIKey: VHUYGCJFNJUONQ-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 342.25, ALogP 2.59, HBA 7, HBD 1, PSA 100, QED 0.82
Compound (SMILES): COc1cc(OC)nc(Oc2cccc(SC)c2C(=O)O)n1
InChIKey: QONYAODXPBSQLF-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 322.34, ALogP 2.71, HBA 7, HBD 1, PSA 90.77, QED 0.81
Compound (SMILES): COc1cc(OC)nc(Oc2cccc([N+](=O)[O-])c2C(=O)O)n1
InChIKey: MHYNYCYXGYKAHD-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 321.25, ALogP 1.89, HBA 8, HBD 1, PSA 133.91, QED 0.62
Compound (SMILES): COc1cc(OC)nc(Nc2cccc(Cl)c2C(=O)O)n1
InChIKey: MCEVAYIVQAIABV-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.71, ALogP 2.59, HBA 6, HBD 2, PSA 93.57, QED 0.88
Compound (SMILES): COc1cc(OC)nc([S+]([O-])c2cccc(Cl)c2C(=O)O)n1
InChIKey: WSPVSMQGRPVQRY-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 342.76, ALogP 2.01, HBA 6, HBD 1, PSA 104.6, QED 0.65
Compound (SMILES): COc1cc(OC)nc(Cc2cccc(Cl)c2C(=O)O)n1
InChIKey: CZPIEWZXXRONOW-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 308.72, ALogP 2.44, HBA 5, HBD 1, PSA 81.54, QED 0.91
Compound (SMILES): COc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1
InChIKey: DMGCJIJOLXFFLX-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 310.31, ALogP 2.48, HBA 6, HBD 1, PSA 81.54, QED 0.85
Compound (SMILES): COc1cc(OC)nc(Sc2cccc(Br)c2C(=O)O)n1
InChIKey: JZAAFTATFMWHFQ-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 371.21, ALogP 3.11, HBA 6, HBD 1, PSA 81.54, QED 0.81
Compound (SMILES): COc1cc(OC)nc(Sc2cccc(I)c2C(=O)O)n1
InChIKey: ZKIGNJMVACVDBC-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 418.21, ALogP 2.95, HBA 6, HBD 1, PSA 81.54, QED 0.59
Compound (SMILES): COc1cc(OC)nc(Sc2cccc(C)c2C(=O)O)n1
InChIKey: HOXZOOVSEXKIKG-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 306.34, ALogP 2.65, HBA 6, HBD 1, PSA 81.54, QED 0.85
Compound (SMILES): COc1cc(OC)nc(Sc2cccc(C(F)(F)F)c2C(=O)O)n1
InChIKey: AOBDKCMCPUXSBO-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 360.31, ALogP 3.36, HBA 6, HBD 1, PSA 81.54, QED 0.82
Compound (SMILES): COc1cc(OC)nc(Sc2cccc(C(C)=O)c2C(=O)O)n1
InChIKey: NEJZCVTYWKTMRI-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 334.35, ALogP 2.55, HBA 7, HBD 1, PSA 98.61, QED 0.64
Compound (SMILES): COc1cc(OC)nc(Sc2cccc(OC)c2C(=O)O)n1
InChIKey: WPESGLYPWJOKPM-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 322.34, ALogP 2.35, HBA 7, HBD 1, PSA 90.77, QED 0.81
Compound (SMILES): CCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
InChIKey: JCFCBZWHKYRAJR-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.37, ALogP 2.74, HBA 7, HBD 1, PSA 90.77, QED 0.77
Compound (SMILES): CCCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
InChIKey: ZQDIAJKKORYIJI-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.4, ALogP 3.13, HBA 7, HBD 1, PSA 90.77, QED 0.73
Compound (SMILES): COc1cc(OC)nc(Sc2cccc(OC(C)C)c2C(=O)O)n1
InChIKey: XLAOANJPJHAFBR-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 350.4, ALogP 3.13, HBA 7, HBD 1, PSA 90.77, QED 0.76
Compound (SMILES): COc1cc(OC)nc(Sc2cccc(SC)c2C(=O)O)n1
InChIKey: DYXYIXGJVFJOIC-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 338.41, ALogP 3.07, HBA 7, HBD 1, PSA 81.54, QED 0.64
Compound (SMILES): COc1cc(OC)nc(Oc2cccc(F)c2C(=O)O)n1
InChIKey: OHDXBNAFHWENIQ-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 294.24, ALogP 2.12, HBA 6, HBD 1, PSA 90.77, QED 0.9
Compound (SMILES): COc1cc(OC)nc(Oc2cccc(Cl)c2C(=O)O)n1
InChIKey: LJSAQLRCMQXRTJ-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 310.69, ALogP 2.64, HBA 6, HBD 1, PSA 90.77, QED 0.91
Compound (SMILES): COc1cc(OC)nc(Oc2cccc(Br)c2C(=O)O)n1
InChIKey: UZRCUKLBEOESTE-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.14, ALogP 2.75, HBA 6, HBD 1, PSA 90.77, QED 0.88
Compound (SMILES): COc1cc(OC)nc(Oc2cccc(I)c2C(=O)O)n1
InChIKey: HMJGYTVUVRUMDD-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.14, ALogP 2.59, HBA 6, HBD 1, PSA 90.77, QED 0.77
Compound (SMILES): COc1cc(OC)nc(Oc2cccc(C)c2C(=O)O)n1
InChIKey: TWWUBQGYUYOWEU-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 290.28, ALogP 2.29, HBA 6, HBD 1, PSA 90.77, QED 0.9
Compound (SMILES): CCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O
InChIKey: YDKIXYQGCFLPKV-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 304.3, ALogP 2.55, HBA 6, HBD 1, PSA 90.77, QED 0.88
Compound (SMILES): COc1cc(OC)nc(Oc2cccc(C(F)(F)F)c2C(=O)O)n1
InChIKey: VSIUPXXRSYEWPB-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea) shoot
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.25, ALogP 3, HBA 6, HBD 1, PSA 90.77, QED 0.89
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(Br)c3)c(=O)n2C1c1ccc(OC)cc1
InChIKey: CWHNVISACNFCOE-WQRHYEAKSA-N
Target: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9CAK8
Assay: Inhibition of Arabidopsis thaliana IspF expressed in Escherichia coli XL1-Blue after 30 min by spectrophotometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 608.31, ALogP 4.04, HBA 8, HBD 1, PSA 90.12, QED 0.44
Compound (SMILES): NC1=N/C(=N\NC(=O)c2cc(Cl)ccn2)c2ccc3ccccc3c21
InChIKey: CGIHWDYIQMRCBG-UHFFFAOYSA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic/chromoplastic (SINGLE PROTEIN), Solanum lycopersicum
UniProt: P93841
Assay: Inhibition of Solanum lycopersicum (tomato) IspE
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 349.78, ALogP 2.7, HBA 4, HBD 2, PSA 92.73, QED 0.7
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CNC(=O)CCc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)n1.O=C(O)C(F)(F)F
InChIKey: OURNBUIIUSUSIA-NWZNOLOQSA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P62615
Assay: Inhibition of Escherichia coli IspE by spectrophotometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.42, ALogP -0.93, HBA 9, HBD 5, PSA 168.38, QED 0.34
Compound (SMILES): N#Cc1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12
InChIKey: HOHNWEMSRSQMGQ-UHFFFAOYSA-N
Target: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P69834
Assay: Inhibition of Arabidopsis thaliana IspD
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 284.71, ALogP 2.55, HBA 5, HBD 1, PSA 74.21, QED 0.73
Compound (SMILES): NC1=N/C(=N\NC(=O)Cc2cccc3ccccc23)c2ccccc21
InChIKey: WIYTYKFPIUXFBB-UHFFFAOYSA-N
Target: 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic/chromoplastic (SINGLE PROTEIN), Solanum lycopersicum
UniProt: P93841
Assay: Inhibition of Solanum lycopersicum (tomato) IspE
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 328.38, ALogP 2.58, HBA 3, HBD 2, PSA 79.84, QED 0.72
Compound (SMILES): Oc1c(Cc2ccccc2)c(Cl)nc2ncnn12
InChIKey: AFMPXANNRQOFLA-UHFFFAOYSA-N
Target: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P69834
Assay: Inhibition of Arabidopsis thaliana IspD
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 260.68, ALogP 2.07, HBA 5, HBD 1, PSA 63.31, QED 0.72
Compound (SMILES): COc1ccc2nc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)sc2c1
InChIKey: WGMBFAUKZUEMQS-UHFFFAOYSA-N
Target: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P69834
Assay: Inhibition of Arabidopsis thaliana IspD
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 366.4, ALogP 3.65, HBA 6, HBD 3, PSA 100.13, QED 0.51
Compound (SMILES): COc1ccc2nc(NC(=O)COc3ccc(-c4ccccc4)cc3)sc2c1
InChIKey: PUQXTGLDPPAUDX-UHFFFAOYSA-N
Target: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P69834
Assay: Inhibition of Arabidopsis thaliana IspD
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.46, ALogP 4.99, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): CC(C)Nc1nc(Nc2ccccc2)nc(Cl)c1-c1c(F)cccc1Cl
InChIKey: ABADREUEDXTCHZ-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9XFS9
Assay: Inhibition of Arabidopsis thaliana IspC expressed in Escherichia coli after 40 min by spectrophotometric analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 391.28, ALogP 6.15, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): CCC1(C)Cc2c(sc3nc(SC)nc(O)c23)CS1
InChIKey: AQYOCGSVJFVKPE-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9XFS9
Assay: Inhibition of Arabidopsis thaliana IspC expressed in Escherichia coli after 40 min by spectrophotometric analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 312.49, ALogP 4.08, HBA 6, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OCc1ccccc1
InChIKey: BRRYIDXYBRUCRB-OEAKJJBVSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q38854
Assay: Inhibition of Arabidopsis thaliana N-terminal GST-tagged DXS expressed in Escherichia coli BL21 GOLD (DE) using glyceraldehydephosphate and pyruvate as substrate after 90 min by spectrophotometric analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 372.43, ALogP 4.6, HBA 5, HBD 2, PSA 71.53, QED 0.37
Compound (SMILES): CCOc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(OC)cc2)c(O)c1
InChIKey: WSCRIPBESXNXBH-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q38854
Assay: Inhibition of Arabidopsis thaliana N-terminal GST-tagged DXS expressed in Escherichia coli BL21 GOLD (DE) using glyceraldehydephosphate and pyruvate as substrate after 90 min by spectrophotometric analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 379.33, ALogP 5.14, HBA 5, HBD 1, PSA 64.72, QED 0.66
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=N/Nc3nc4ccccc4s3)o2)cc1
InChIKey: QJUDVTCHBGKWSR-RGVLZGJSSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q38854
Assay: Inhibition of Arabidopsis thaliana N-terminal GST-tagged DXS expressed in Escherichia coli BL21 GOLD (DE) using glyceraldehydephosphate and pyruvate as substrate after 90 min by spectrophotometric analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 363.4, ALogP 4.7, HBA 6, HBD 2, PSA 87.72, QED 0.4
Compound (SMILES): CC1(C)C(=O)ON(Cc2ccccc2Cl)C1=O
InChIKey: WPSHDIROLRLHJR-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Haemophilus influenzae (strain 86-028NP)
UniProt: Q4QKG6
Assay: Inhibition of Haemophilus influenzae recombinant DXPS
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.69, ALogP 2.17, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: UHZDMUCWAYRRHW-MRZGDXHCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 309.79, ALogP 3.06, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)OC
InChIKey: HNWWZHYINOTXRH-HSSPRWGWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 309.79, ALogP 3.06, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: GFFVINCQFWDHTA-KQPPXVQYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 343.81, ALogP 3.25, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: HQRGSBHKKKWODU-KRWDZBQOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-GOSISDBHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: NTHMDBBWWNTVAZ-SFHVURJKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: CIDXXRSLUUUBDG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CC(O)C(O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: XGRKGHCNVDZQGD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 420.48, ALogP 2.72, HBA 10, HBD 4, PSA 133.9, QED 0.33
Compound (SMILES): CC(C)CC[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1
InChIKey: RIQWKUQUCYXBGU-IBGZPJMESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.56, ALogP 4.77, HBA 9, HBD 3, PSA 113.67, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(-c4cncnc4)c3)nc(Cl)nc21
InChIKey: SFIQNGXRRVFNJS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: CFVOEIRDSYTLGT-GOSISDBHSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: CFVOEIRDSYTLGT-SFHVURJKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: GNTSKAUZBDGNGK-LJQANCHMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C(O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1
InChIKey: ZSSHCAVAAPDLII-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.51, ALogP 3.99, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): CCC[C@@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: PBTNYNHOVGFGNO-QGZVFWFLSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CCC[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: PBTNYNHOVGFGNO-KRWDZBQOSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.51, ALogP 4.14, HBA 9, HBD 3, PSA 113.67, QED 0.37
Compound (SMILES): CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-GOSISDBHSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1
InChIKey: HGRMYMRCAGWXEQ-SFHVURJKSA-N
Target: Casein kinase 1, delta tv1 (SINGLE PROTEIN), Sus scrofa
UniProt: M3VH47
Assay: Inhibition of Sus scrofa (pig) casein kinase 1delta/epsilon isolated from brain using RRKHAAIGpSAYSITA and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.53, ALogP 4.38, HBA 9, HBD 3, PSA 113.67, QED 0.35
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(Cl)nc21
InChIKey: ZUVCFDIRJGFVPT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Homo sapiens (human) recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ and [gamma33P]ATP as substrate after 30 min by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 365.83, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.54