lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: ZSSRTWRLQWTKMG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.5, ALogP 3.15, HBA 7, HBD 2, PSA 95.25, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: VWTYNLODLZUBHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.53, ALogP 4.56, HBA 6, HBD 1, PSA 75.02, QED 0.53
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: NEJMTWJKPMUVTN-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 469.49, ALogP 3.93, HBA 6, HBD 1, PSA 75.02, QED 0.61
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LSWRDSWKOXNBIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.52, ALogP 4.32, HBA 6, HBD 1, PSA 75.02, QED 0.58
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: QAIOJDJCHIQGCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.54, ALogP 4.71, HBA 6, HBD 1, PSA 75.02, QED 0.55
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCOCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: HANNCOPSXXARJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 499.51, ALogP 3.55, HBA 7, HBD 1, PSA 84.25, QED 0.57
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: VHMBIMDLAGQBLT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 513.54, ALogP 3.68, HBA 7, HBD 2, PSA 95.25, QED 0.54
Compound (SMILES): CNC(=O)c1cc([C@@H](C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: JPRUSXLWICAZQV-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.45, ALogP 3.44, HBA 6, HBD 2, PSA 83.81, QED 0.63
Compound (SMILES): CCNC(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: BHDAOCAOTBBVOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 457.48, ALogP 3.83, HBA 6, HBD 2, PSA 83.81, QED 0.59
Compound (SMILES): COCCNC(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: OVRXDSQQCRJQMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.5, ALogP 3.46, HBA 7, HBD 2, PSA 93.04, QED 0.47
Compound (SMILES): C[C@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc([C@@H](C)Nc4cc(F)cc(F)c4)c3o2)CCO1
InChIKey: LXCSAPOGAXFOIJ-LSDHHAIUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.5, ALogP 4.17, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@@H](C)C3)oc12
InChIKey: LXCSAPOGAXFOIJ-GJZGRUSLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 471.5, ALogP 4.17, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cc(CNc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: SKJQTAKRMQWQSC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 443.45, ALogP 3.22, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CN(C)C(=O)c1cc(CN(C)c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: NWMAIWLSPZJKEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.48, ALogP 3.25, HBA 6, HBD 0, PSA 66.23, QED 0.59
Compound (SMILES): C[C@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: YZPXOELSBMGYGO-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 471.5, ALogP 3.81, HBA 6, HBD 0, PSA 66.23, QED 0.56
Compound (SMILES): C[C@@H](Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: WKBARHXLSQPDRQ-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 458.46, ALogP 3.75, HBA 6, HBD 0, PSA 72.22, QED 0.58
Compound (SMILES): CC(c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: WFEKZUTYCXQXCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 497.54, ALogP 4.34, HBA 6, HBD 0, PSA 66.23, QED 0.52
Compound (SMILES): C[C@H](c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: HULWHZOGNQAZMZ-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: In Vitro Enzyme Inhibition Assay: Compounds in 100% DMSO were added to assay plates by acoustic dispensing. PI3Kβ was added in a Tris buffer (50 mM Tris pH7.4, 0.05% CHAPS, 2.1 mM DTT, and 10 mM MgCl2) and allowed to preincubate with compound for 20 minutes prior to addition of substrate solution containing PIP2 and ATP. The enzyme reaction was stopped after 80 minutes by the addition of Kinase Glo detection solution. Plates were left for 30 minutes at room temperature then read on a Pherastar Instrument (Luminescence ATP 384 program) setting gain on max well. The final concentration of DMSO, ATP and PIP2 in the assay were, 1%, 8 μM, and 80 μM respectively.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.53, ALogP 3.17, HBA 7, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): C[C@H](c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: UOZWDNWNBWHNIU-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: In Vitro Enzyme Inhibition Assay: Compounds in 100% DMSO were added to assay plates by acoustic dispensing. PI3Kβ was added in a Tris buffer (50 mM Tris pH7.4, 0.05% CHAPS, 2.1 mM DTT, and 10 mM MgCl2) and allowed to preincubate with compound for 20 minutes prior to addition of substrate solution containing PIP2 and ATP. The enzyme reaction was stopped after 80 minutes by the addition of Kinase Glo detection solution. Plates were left for 30 minutes at room temperature then read on a Pherastar Instrument (Luminescence ATP 384 program) setting gain on max well. The final concentration of DMSO, ATP and PIP2 in the assay were, 1%, 8 μM, and 80 μM respectively.
Measurement: IC50 = 4315 nM (pChEMBL 5.369999885559082)
Descriptors: MW 527.57, ALogP 3.7, HBA 7, HBD 1, PSA 86.46, QED 0.54
Compound (SMILES): Cc1cccc(/N=C2\CCC(C)N2)c1C.Cl
InChIKey: ATUWEMVVODKNDG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 202.3, ALogP 3.11, HBA 1, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): Cc1c(Cl)cccc1/N=C1\CCC(C)N1.Cl
InChIKey: STPATNVCLPKGPD-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 222.72, ALogP 3.45, HBA 1, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): CC1CC/C(=N/c2cccc3c2CCC3)N1.Cl
InChIKey: OAJMVNIZRHLWLA-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 214.31, ALogP 3.17, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): CC1CC/C(=N/c2cccc3c2CCCC3)N1.Cl
InChIKey: FZJZBYFJXDDIAD-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 228.34, ALogP 3.37, HBA 1, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): CC1CC/C(=N/c2ccc(Cl)c3c2CCC3)N1.Cl
InChIKey: CDWAMZFJYGYWGZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 248.76, ALogP 3.82, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): Cc1cccc(/N=C2\CC(C)CN2)c1C.Cl
InChIKey: RXYHPPZJPWYRFF-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 202.3, ALogP 2.96, HBA 1, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): Cc1c(Cl)cccc1/N=C1\CC(C)CN1.Cl
InChIKey: HGKOVGUOLPCPLM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 222.72, ALogP 3.5, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): CC1CN/C(=N\c2cccc3c2CCC3)C1.Cl
InChIKey: OTHFLKADQVKAST-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 214.31, ALogP 2.83, HBA 1, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): CC1CN/C(=N\c2ccc(Cl)c3c2CCC3)C1.Cl
InChIKey: DUWAMJPDFXKTFK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 248.76, ALogP 3.68, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): Cc1ccc(/N=C2/CC(C)CN2)c2c1CCC2.Cl
InChIKey: BBTPWUDIUFTVPM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 228.34, ALogP 3.33, HBA 2, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): NC1=NCC(COc2ccccc2Br)O1
InChIKey: GUVAJKCAUCHQID-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 271.11, ALogP 1.54, HBA 4, HBD 1, PSA 56.84, QED 0.91
Compound (SMILES): CC1CC/C(=N\c2cc(N=[N+]=[N-])c(I)cc2Cl)N1
InChIKey: NSSBSDABEQYASL-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I] PIC from I1 imidazoline receptor in rat PC12 cells after 45 mins by gamma counting
Measurement: Ki = 6.03 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.6, ALogP 4.69, HBA 2, HBD 1, PSA 73.15, QED 0.35
Compound (SMILES): CCCCn1c(=O)n(C)c2ccc(C(=O)c3cnn(C)c3O)cc21
InChIKey: FZOHCVFCWHRIOU-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 328.37, ALogP 1.81, HBA 7, HBD 1, PSA 82.05, QED 0.72
Compound (SMILES): CC(C)Cn1c(=O)n(C)c2ccc(C(=O)c3cnn(C)c3O)cc21
InChIKey: VVLDTYYNTJCATH-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.37, ALogP 1.67, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): Cn1ncc(C(=O)c2ccc3c(c2)n(C2CCCC2)c(=O)n3C)c1O
InChIKey: NHPJESKIFWYVAZ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.38, ALogP 2.13, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): CC(C)n1c(=O)n(C)c2ccc(C(=O)c3cnn(C)c3O)cc21
InChIKey: YQYAYWXBYINPBA-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 314.35, ALogP 1.59, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): CCn1c(=O)n(C)c2ccc(C(=O)c3cnn(C)c3O)cc21
InChIKey: HKSTWYUXXLQBQG-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 300.32, ALogP 1.03, HBA 7, HBD 1, PSA 82.05, QED 0.73
Compound (SMILES): Cn1ncc(C(=O)c2ccc3c(c2)n(C(C)(C)C)c(=O)n3C)c1O
InChIKey: CSVPARJLHWINOM-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 328.37, ALogP 1.77, HBA 7, HBD 1, PSA 82.05, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(=O)n(C)c3ccc(C(=O)c4cnn(C)c4O)cc32)cc1
InChIKey: MRDMDJGKKAMPPO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.39, ALogP 2.31, HBA 7, HBD 1, PSA 82.05, QED 0.57
Compound (SMILES): Cn1ncc(C(=O)c2ccc3c(c2)n(Cc2ccccc2)c(=O)n3C)c1O
InChIKey: VAGWCJOJLMALTN-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.39, ALogP 2.06, HBA 7, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): Cn1ncc(C(=O)c2ccc3c(c2)n(C2CC2)c(=O)n3C)c1O
InChIKey: SPCCHXPDTKTTFR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.33, ALogP 1.34, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): CCCn1c(=O)n(CC)c2ccc(C(=O)c3cnn(C)c3O)cc21
InChIKey: RRFAVXHPSIKTLJ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.37, ALogP 1.9, HBA 7, HBD 1, PSA 82.05, QED 0.73
Compound (SMILES): CCn1c(=O)n(CC)c2cc(C(=O)c3cnn(C)c3O)ccc21
InChIKey: XHBKEQCLHHXDSQ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 314.35, ALogP 1.51, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): CCn1c(=O)n(C(C)C)c2cc(C(=O)c3cnn(C)c3O)ccc21
InChIKey: DWCSJMAAZVXTBH-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 328.37, ALogP 2.07, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): CCn1c(=O)n(C(C)(C)C)c2cc(C(=O)c3cnn(C)c3O)ccc21
InChIKey: RTIMRSCEOBTDJY-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.4, ALogP 2.25, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): CCn1c(=O)n(C2CC2)c2cc(C(=O)c3cnn(C)c3O)ccc21
InChIKey: UPZKJELIQTTWJH-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 326.36, ALogP 1.83, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): CCCn1c(=O)n(CC)c2cc(C(=O)c3cnn(C)c3O)ccc21
InChIKey: PIOSCJWOAKONIN-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 328.37, ALogP 1.9, HBA 7, HBD 1, PSA 82.05, QED 0.73
Compound (SMILES): CCCn1c(=O)n(CCC)c2cc(C(=O)c3cnn(C)c3O)ccc21
InChIKey: UWAQAJNIDVKGTK-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.4, ALogP 2.29, HBA 7, HBD 1, PSA 82.05, QED 0.7
Compound (SMILES): CCCn1c(=O)n(C(C)(C)C)c2cc(C(=O)c3cnn(C)c3O)ccc21
InChIKey: IQUAXSVTVCVTAD-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 356.43, ALogP 2.64, HBA 7, HBD 1, PSA 82.05, QED 0.73
Compound (SMILES): CCCn1c(=O)n(C)c2ccc(C(=O)c3c(C)nn(C)c3O)cc21
InChIKey: WAPKHROASZVRMZ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 328.37, ALogP 1.73, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): CCCCn1c(=O)n(C)c2ccc(C(=O)c3c(C)nn(C)c3O)cc21
InChIKey: XRKIROBCKYJLGK-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 342.4, ALogP 2.12, HBA 7, HBD 1, PSA 82.05, QED 0.72
Compound (SMILES): Cc1nn(C)c(O)c1C(=O)c1ccc2c(c1)n(CC(C)C)c(=O)n2C
InChIKey: IXFXLSWHAVLZMR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 342.4, ALogP 1.97, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): Cc1nn(C)c(O)c1C(=O)c1ccc2c(c1)n(C1CCCC1)c(=O)n2C
InChIKey: OXYYFWDFVALBPF-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.41, ALogP 2.43, HBA 7, HBD 1, PSA 82.05, QED 0.73
Compound (SMILES): Cc1nn(C)c(O)c1C(=O)c1ccc2c(c1)n(C(C)C)c(=O)n2C
InChIKey: ITONASJDGYOTHN-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 328.37, ALogP 1.9, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): CCn1c(=O)n(C)c2ccc(C(=O)c3c(C)nn(C)c3O)cc21
InChIKey: QCSCCMJOQLXQGS-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 314.35, ALogP 1.34, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): Cc1nn(C)c(O)c1C(=O)c1ccc2c(c1)n(C(C)(C)C)c(=O)n2C
InChIKey: WUJMGWUICKZHII-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 342.4, ALogP 2.07, HBA 7, HBD 1, PSA 82.05, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(=O)n(C)c3ccc(C(=O)c4c(C)nn(C)c4O)cc32)cc1
InChIKey: BDHREOFWSASHQM-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 376.42, ALogP 2.62, HBA 7, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): Cc1nn(C)c(O)c1C(=O)c1ccc2c(c1)n(Cc1ccccc1)c(=O)n2C
InChIKey: TUUUVVKJIGUYSN-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.42, ALogP 2.37, HBA 7, HBD 1, PSA 82.05, QED 0.55
Compound (SMILES): CCCn1c(=O)n(CC)c2ccc(C(=O)c3c(C)nn(C)c3O)cc21
InChIKey: AZBRQNOBPXIFQR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 342.4, ALogP 2.21, HBA 7, HBD 1, PSA 82.05, QED 0.72
Compound (SMILES): CCn1c(=O)n(CC)c2cc(C(=O)c3c(C)nn(C)c3O)ccc21
InChIKey: HTIRQTJYYQHESU-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 328.37, ALogP 1.82, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): CCn1c(=O)n(C(C)C)c2cc(C(=O)c3c(C)nn(C)c3O)ccc21
InChIKey: AIQGBSPYNXFBOE-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 342.4, ALogP 2.38, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): CCCn1c(=O)n(CC)c2cc(C(=O)c3c(C)nn(C)c3O)ccc21
InChIKey: WAYTXTJHGKWJLS-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.4, ALogP 2.21, HBA 7, HBD 1, PSA 82.05, QED 0.72
Compound (SMILES): CCCn1c(=O)n(CCC)c2cc(C(=O)c3c(C)nn(C)c3O)ccc21
InChIKey: MMLKVJNYFIKYOO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 356.43, ALogP 2.6, HBA 7, HBD 1, PSA 82.05, QED 0.69
Compound (SMILES): CCCn1c(=O)n(C(C)C)c2cc(C(=O)c3c(C)nn(C)c3O)ccc21
InChIKey: TYSWWCRTMZUUEI-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant His-tagged HPPD expressed in Escherichia coli BL21(DE3) by UV/visible plate reader analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.43, ALogP 2.77, HBA 7, HBD 1, PSA 82.05, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CSC1CC(=O)N(CCOCCOCCOCc2cn(CCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)C1=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GCKZCMAXQHNSFP-MOBPVZHUSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Binding affinity to HIV1 gp41 (46 residues) by surface plasmon resonance method
Measurement: Kd = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 5232.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CSC1CC(=O)N(CCOCCOCCOCc2cn(CCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)C1=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FBUKVNQVPHJSFT-NFJOXYOJSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Binding affinity to HIV1 gp41 (46 residues) by surface plasmon resonance method
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 5523.94
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1NC(=S)Nc1ccccc1
InChIKey: OYDUHWONWXSSKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 26.57 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.51, ALogP 6.1, HBA 3, HBD 2, PSA 60.74, QED 0.4
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=c1\sc(-c2ccccc2)nn1-c1ccccc1
InChIKey: WAZQZUKFUKNEKL-JCUPVDEDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 507.62, ALogP 7.43, HBA 6, HBD 0, PSA 66.86, QED 0.24
Compound (SMILES): CC(=O)c1nn(-c2ccccc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: JNXSRIBCMFBWQH-PNOGMODKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 21.55 nM (pChEMBL 7.670000076293945)
Descriptors: MW 473.56, ALogP 5.97, HBA 7, HBD 0, PSA 83.93, QED 0.29
Compound (SMILES): CC(=O)c1nn(-c2ccc(C)cc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: UXQSYEMBOCWAPY-OVXWJCGASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 20.43 nM (pChEMBL 7.690000057220459)
Descriptors: MW 487.59, ALogP 6.28, HBA 7, HBD 0, PSA 83.93, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(C(C)=O)s/c2=N\c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1
InChIKey: MMZFKZNZCTZUIN-OVXWJCGASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 19.35 nM (pChEMBL 7.710000038146973)
Descriptors: MW 503.59, ALogP 5.98, HBA 8, HBD 0, PSA 93.16, QED 0.27
Compound (SMILES): CC(=O)c1nn(-c2ccc(Cl)cc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: KFHXCPKIEIFGSG-BLCKFSMSSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 17.44 nM (pChEMBL 7.760000228881836)
Descriptors: MW 508.01, ALogP 6.62, HBA 7, HBD 0, PSA 83.93, QED 0.25
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: NIYZRKBUYQUHIE-OVXWJCGASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 15.54 nM (pChEMBL 7.809999942779541)
Descriptors: MW 503.59, ALogP 5.94, HBA 8, HBD 0, PSA 93.16, QED 0.27
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)cc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: LRUHRKCZDOABCX-MEIHLTSWSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 13.63 nM (pChEMBL 7.869999885559082)
Descriptors: MW 517.61, ALogP 6.25, HBA 8, HBD 0, PSA 93.16, QED 0.25
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2)/c(=N/c2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1
InChIKey: JGTMSYMVZMHRFM-IYOYZZHUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 12.78 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.03, ALogP 6.6, HBA 8, HBD 0, PSA 93.16, QED 0.23
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=c1\sc(C(=O)Nc2ccccc2)nn1-c1ccccc1
InChIKey: MSHUXGYAAIRFBT-FJSCPDHXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 11.89 nM (pChEMBL 7.920000076293945)
Descriptors: MW 550.65, ALogP 7.02, HBA 7, HBD 1, PSA 95.96, QED 0.24
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=C1\SCC(=O)N1c1ccccc1
InChIKey: MQAYCYSVHQWNLG-IKPAITLHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 22.64 nM (pChEMBL 7.639999866485596)
Descriptors: MW 446.54, ALogP 6.05, HBA 5, HBD 0, PSA 69.35, QED 0.38
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=c1\scc(-c2ccccc2)n1-c1ccccc1
InChIKey: LTMPUKMGBHZAON-NECWGFRUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 506.63, ALogP 8.04, HBA 5, HBD 0, PSA 53.97, QED 0.24
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=C1\S/C(=C2\SC(c3ccccc3)=NN2c2ccccc2)C(=O)N1c1ccccc1
InChIKey: SCHIIRQTEORACW-LJOSIOFRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 682.83, ALogP 9.84, HBA 8, HBD 0, PSA 84.95, QED 0.16
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)/C(=C2/S/C(=N\c3nc(-c4ccccc4)cc(-c4ccccc4)c3C#N)N(c3ccccc3)C2=O)S1
InChIKey: ZJJMMLPXSVHEQZ-LSNHULEUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 4.59 nM (pChEMBL 8.34000015258789)
Descriptors: MW 648.77, ALogP 8.38, HBA 9, HBD 0, PSA 102.02, QED 0.17
Compound (SMILES): CCOC(=O)C1=NN(c2ccccc2)/C(=C2/S/C(=N\c3nc(-c4ccccc4)cc(-c4ccccc4)c3C#N)N(c3ccccc3)C2=O)S1
InChIKey: LAMALCQTXJRVAI-CAYWCQQVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 678.8, ALogP 8.35, HBA 10, HBD 0, PSA 111.25, QED 0.12
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1/N=C1\S/C(=C2\SC(C(=O)Nc3ccccc3)=NN2c2ccccc2)C(=O)N1c1ccccc1
InChIKey: JEBMKNXIQQCZRI-FPYCXTFDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide substrate incubated for 1 hr by caliper microfluidic assay
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 725.86, ALogP 9.43, HBA 9, HBD 1, PSA 114.05, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc(C[n+]2ccc(-c3cc4ccccc4o3)cc2)cc1.[Br-]
InChIKey: FEQLEGPLNFPYGE-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 331.35, ALogP 4.34, HBA 3, HBD 0, PSA 60.16, QED 0.32
Compound (SMILES): Cc1cc(C)cc(C[n+]2ccc(-c3cc4ccccc4o3)cc2)c1.[Br-]
InChIKey: VNBZIVATRSEDRH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 314.41, ALogP 5.05, HBA 1, HBD 0, PSA 17.02, QED 0.48
Compound (SMILES): Brc1ccc2oc(-c3cc[n+](Cc4ccccc4)cc3)cc2c1.[Br-]
InChIKey: WSFIEFIRSMWTGX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 365.25, ALogP 5.2, HBA 1, HBD 0, PSA 17.02, QED 0.46
Compound (SMILES): Fc1cccc(C[n+]2ccc(-c3cc4cc(Br)ccc4o3)cc2)c1.[Br-]
InChIKey: USNOXVYVHYKVQR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 383.24, ALogP 5.34, HBA 1, HBD 0, PSA 17.02, QED 0.44
Compound (SMILES): Fc1ccc(C[n+]2ccc(-c3cc4cc(Br)ccc4o3)cc2)cc1.[Br-]
InChIKey: CYZYVCBPDPENIR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 383.24, ALogP 5.34, HBA 1, HBD 0, PSA 17.02, QED 0.44
Compound (SMILES): Brc1ccc(C[n+]2ccc(-c3cc4cc(Br)ccc4o3)cc2)cc1.[Br-]
InChIKey: RXRVBQZYHAHFJZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 444.15, ALogP 5.96, HBA 1, HBD 0, PSA 17.02, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(C[n+]2ccc(-c3cc4cc(Br)ccc4o3)cc2)cc1.[Br-]
InChIKey: ROIAYHIURYUBQM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 410.25, ALogP 5.11, HBA 3, HBD 0, PSA 60.16, QED 0.27
Compound (SMILES): COc1cccc2cc(-c3cc[n+](Cc4ccccc4)cc3)oc12.[Br-]
InChIKey: UNJSYFCUXGLUEY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 316.38, ALogP 4.44, HBA 2, HBD 0, PSA 26.25, QED 0.52
Compound (SMILES): COc1cccc2cc(-c3cc[n+](Cc4cccc(F)c4)cc3)oc12.[Br-]
InChIKey: GDCLWWVZKWQOOS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 334.37, ALogP 4.58, HBA 2, HBD 0, PSA 26.25, QED 0.51
Compound (SMILES): COc1cccc2cc(-c3cc[n+](Cc4cccc(Br)c4)cc3)oc12.[Br-]
InChIKey: AJOIOXVURWFQFZ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 395.28, ALogP 5.21, HBA 2, HBD 0, PSA 26.25, QED 0.44
Compound (SMILES): COc1cccc2cc(-c3cc[n+](Cc4ccc(Br)cc4)cc3)oc12.[Br-]
InChIKey: LXVQLMBCCLEWBH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 395.28, ALogP 5.21, HBA 2, HBD 0, PSA 26.25, QED 0.44
Compound (SMILES): COc1cccc2cc(-c3cc[n+](Cc4ccc([N+](=O)[O-])cc4)cc3)oc12.[Br-]
InChIKey: CFRMOMBFCRBZNB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 361.38, ALogP 4.35, HBA 4, HBD 0, PSA 69.39, QED 0.3
Compound (SMILES): Cc1ccccc1C1=Nc2nc3ccccn3c2C(=O)[C@@H](Cc2ccccc2)N1
InChIKey: PFXYQMQHDPKUMP-LJQANCHMSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human KLK7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 95900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 380.45, ALogP 4.12, HBA 5, HBD 1, PSA 58.76, QED 0.58
Compound (SMILES): Cc1ccc(C2=Nc3nc4ccccn4c3C(=O)[C@H](Cc3ccccc3)N2)c(C)c1
InChIKey: FDPJMQJPCMFUNW-FQEVSTJZSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human KLK7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 394.48, ALogP 4.43, HBA 5, HBD 1, PSA 58.76, QED 0.56
Compound (SMILES): COc1ccc(OC)c(C2=Nc3nc4ccccn4c3C(=O)[C@H](Cc3ccccc3)N2)c1
InChIKey: BHVQYKLSNVGPAX-IBGZPJMESA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human KLK7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 426.48, ALogP 3.83, HBA 7, HBD 1, PSA 77.22, QED 0.52
Compound (SMILES): COc1ccc(C2=Nc3nc4ccccn4c3C(=O)[C@H](Cc3ccccc3)N2)cc1OC
InChIKey: MXBFRKBFPMDGTP-SFHVURJKSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human KLK7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 426.48, ALogP 3.83, HBA 7, HBD 1, PSA 77.22, QED 0.52
Compound (SMILES): COc1cc(C2=Nc3nc4ccccn4c3C(=O)[C@H](Cc3ccccc3)N2)cc(OC)c1OC
InChIKey: HUSIDVVJADPKGM-SFHVURJKSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human KLK7 using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 456.5, ALogP 3.84, HBA 8, HBD 1, PSA 86.45, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: IDNGSDKUQOSYRL-VGOFMYFVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated for 30 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 250.33, ALogP 1.2, HBA 3, HBD 3, PSA 79.51, QED 0.43