lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(CF)sc2c1
InChIKey: KLMUKGOQPKWEOQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 548.64, ALogP 6.71, HBA 7, HBD 1, PSA 82.91, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(C(F)F)sc2c1
InChIKey: SSCBWUSFTGYEDY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 566.63, ALogP 7.18, HBA 7, HBD 1, PSA 82.91, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(C(F)(F)F)sc2c1
InChIKey: DRQQNHJHIDNZOM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 584.62, ALogP 7.26, HBA 7, HBD 1, PSA 82.91, QED 0.17
Compound (SMILES): Cc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1
InChIKey: YPPSMYLMSKHYAY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 524.62, ALogP 6.49, HBA 6, HBD 1, PSA 82.91, QED 0.21
Compound (SMILES): Cc1nc(N)c2c(-c3ccc4c(c3)CCN4CC(=O)c3cc(F)cc(C(F)(F)F)c3)cn(C)c2n1
InChIKey: OFKRFKMCADRHKY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.47, ALogP 4.93, HBA 6, HBD 1, PSA 77.04, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ccncc5)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: JZUVVTPSJAHDMJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 574.6, ALogP 5.24, HBA 10, HBD 1, PSA 122.39, QED 0.26
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2)ncn1
InChIKey: OCKHUINBVQJYAS-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 234.64, ALogP 2.5, HBA 3, HBD 1, PSA 63.08, QED 0.87
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIKey: FPVPSYCVUOIXCH-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 269.09, ALogP 3.15, HBA 3, HBD 1, PSA 63.08, QED 0.91
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)ncn1
InChIKey: WPZVBDSJGHLIMS-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 200.2, ALogP 1.84, HBA 3, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2cccnc2)ncn1
InChIKey: SRDHEPLFAISJPN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 201.19, ALogP 1.24, HBA 4, HBD 1, PSA 75.97, QED 0.79
Compound (SMILES): O=C(O)c1cc(C2CCCCC2)ncn1
InChIKey: UUVJOSHYDYBEJL-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 206.24, ALogP 2.22, HBA 3, HBD 1, PSA 63.08, QED 0.81
Compound (SMILES): O=C(O)c1cc(N2CCOCC2)ncn1
InChIKey: FIOMMYGNTCJCQK-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 209.21, ALogP 0.01, HBA 5, HBD 1, PSA 75.55, QED 0.74
Compound (SMILES): O=C(O)c1cc(Oc2ccc(Cl)c(Cl)c2)ncn1
InChIKey: AGMHIIWZKJXXTM-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 285.09, ALogP 3.27, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): O=C(O)c1cc(Nc2ccc(Cl)c(Cl)c2)ncn1
InChIKey: PMHJFSHNGBPIEP-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 284.1, ALogP 3.23, HBA 4, HBD 2, PSA 75.11, QED 0.9
Compound (SMILES): O=C(O)c1cc(-c2cccc(-c3ccccc3)c2)ncn1
InChIKey: OVVVNOOLXDNLEG-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 276.3, ALogP 3.51, HBA 3, HBD 1, PSA 63.08, QED 0.79
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)ccn1
InChIKey: GUIGBRQFIGTKEP-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 268.1, ALogP 3.75, HBA 2, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): O=C(O)c1ccnc(-c2ccc(Cl)c(Cl)c2)c1
InChIKey: AIWRQMGITVCISW-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 268.1, ALogP 3.75, HBA 2, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): Cc1nc(C(=O)O)cc(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: MEHYKBDPIZEBAD-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 283.11, ALogP 3.46, HBA 3, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): O=C(O)c1ncnc(-c2ccc(Cl)c(Cl)c2)c1F
InChIKey: JDAHHGAIIWSSEX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 287.08, ALogP 3.29, HBA 3, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): O=C(O)c1ncnc(-c2ccc(Cl)c(Cl)c2)c1O
InChIKey: VBMGLJRHQFZTOY-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 285.09, ALogP 2.85, HBA 4, HBD 2, PSA 83.31, QED 0.89
Compound (SMILES): COc1c(C(=O)O)ncnc1-c1ccc(Cl)c(Cl)c1
InChIKey: UBANKNZKCYCNCY-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 299.11, ALogP 3.16, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): Cc1c(C(=O)O)ncnc1-c1ccc(Cl)c(Cl)c1
InChIKey: ALEDWFKNPHQBJV-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 283.11, ALogP 3.46, HBA 3, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): Nc1c(C(=O)O)ncnc1-c1ccc(Cl)c(Cl)c1
InChIKey: WYAXHDMXZUDVKK-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 284.1, ALogP 2.73, HBA 4, HBD 2, PSA 89.1, QED 0.88
Compound (SMILES): COCc1c(C(=O)O)ncnc1-c1ccc(Cl)c(Cl)c1
InChIKey: RQYQZLZKGMCHPT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 313.14, ALogP 3.3, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): Clc1ccc(-c2cc(-c3nn[nH]n3)ncn2)cc1Cl
InChIKey: MTOCMLGOPYERKW-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 293.12, ALogP 2.63, HBA 5, HBD 1, PSA 80.24, QED 0.79
Compound (SMILES): O=c1[nH]c(-c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)no1
InChIKey: DHGWYBBUILQBHX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 309.11, ALogP 2.79, HBA 5, HBD 1, PSA 84.67, QED 0.79
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIKey: HNXMFENKDNAZDD-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.27, ALogP 3.57, HBA 5, HBD 1, PSA 89.02, QED 0.71
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc(Cl)c(Cl)c2)ncn1)c1ccccc1
InChIKey: AYEXGLOHSIPFQZ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 380.26, ALogP 4.25, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): Cn1nnnc1-c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIKey: SCAIUCPQLBSMDG-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 307.14, ALogP 2.64, HBA 6, HBD 0, PSA 69.38, QED 0.73
Compound (SMILES): Cn1nnc(-c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)n1
InChIKey: IYXFPLVXCRLSKZ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.14, ALogP 2.64, HBA 6, HBD 0, PSA 69.38, QED 0.73
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIKey: UKNWEARMJAJAAJ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.09, ALogP 3.32, HBA 3, HBD 0, PSA 49.57, QED 0.78
Compound (SMILES): Nc1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIKey: BFICDVHTQOFGHR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 240.09, ALogP 3.03, HBA 3, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): Clc1ccc(-c2cc(-n3ccnc3)ncn2)cc1Cl
InChIKey: PURBNGDJUSAPDH-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.14, ALogP 3.64, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): Clc1ccc(-c2cc(-n3cccn3)ncn2)cc1Cl
InChIKey: QKDPTHAYQCPXSV-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.14, ALogP 3.64, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): Clc1ccc(-c2cc(-c3ncon3)ncn2)cc1Cl
InChIKey: JMRLEVKQEIZLSU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.11, ALogP 3.5, HBA 5, HBD 0, PSA 64.7, QED 0.72
Compound (SMILES): O=c1[nH]ccn1-c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIKey: VSHASHJYPUERGY-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.14, ALogP 2.93, HBA 4, HBD 1, PSA 63.57, QED 0.79
Compound (SMILES): Cn1ccn(-c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)c1=O
InChIKey: OKEPDOSLTPWNMJ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.17, ALogP 2.94, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIKey: YEZFFDXOEALMBX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.19, ALogP 2.82, HBA 4, HBD 1, PSA 71.95, QED 0.94
Compound (SMILES): O=C(Nc1cc(-c2ccc(Cl)c(Cl)c2)ncn1)c1ccccc1
InChIKey: DZNHEUOPIFSBLQ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.2, ALogP 4.7, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIKey: HMGYWURGEBLZQV-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.13, ALogP 3.41, HBA 3, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)ncn1
InChIKey: HAWXZJKGSRBSAI-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 234.64, ALogP 2.5, HBA 3, HBD 1, PSA 63.08, QED 0.87
Compound (SMILES): O=C(O)c1cc(-c2cc(Cl)cc(Cl)c2)ncn1
InChIKey: OLCCEYKNRNRJNZ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 269.09, ALogP 3.15, HBA 3, HBD 1, PSA 63.08, QED 0.91
Compound (SMILES): O=C(O)c1cc(-c2cccc(F)c2)ncn1
InChIKey: ZGXPPUYTEIKGNT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 218.19, ALogP 1.98, HBA 3, HBD 1, PSA 63.08, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)c(Cl)c2)ncn1
InChIKey: BGDKIMDTKMFAFC-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 252.63, ALogP 2.63, HBA 3, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(F)c2)ncn1
InChIKey: LNZXPHYFMZYUJV-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 252.63, ALogP 2.63, HBA 3, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2F)ncn1
InChIKey: IZZVCQGMXWJWJN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 252.63, ALogP 2.63, HBA 3, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)c(F)c2)ncn1
InChIKey: LCWISMLAGSYMOD-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 236.18, ALogP 2.12, HBA 3, HBD 1, PSA 63.08, QED 0.87
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ncn1
InChIKey: UCSDZWHRNJQLJC-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 236.18, ALogP 2.12, HBA 3, HBD 1, PSA 63.08, QED 0.87
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2F)ncn1
InChIKey: RCATYXYYQZQIQM-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 252.63, ALogP 2.63, HBA 3, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1
InChIKey: BVOLUGUYUAIQGU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 302.64, ALogP 3.51, HBA 3, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): O=C(O)c1cc(-c2cccc(C(F)(F)F)c2)ncn1
InChIKey: QEKAGOZEALANAT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 268.19, ALogP 2.86, HBA 3, HBD 1, PSA 63.08, QED 0.91
Compound (SMILES): O=C(O)c1cc(-c2ccccc2C(F)(F)F)ncn1
InChIKey: PPQIJZKRSVUPGL-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 268.19, ALogP 2.86, HBA 3, HBD 1, PSA 63.08, QED 0.91
Compound (SMILES): Cc1cccc(-c2cc(C(=O)O)ncn2)c1
InChIKey: CTNCLRFUKCAHBY-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 214.22, ALogP 2.15, HBA 3, HBD 1, PSA 63.08, QED 0.83
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)ncn1
InChIKey: APXXWDOJQAHCGR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 286.18, ALogP 3, HBA 3, HBD 1, PSA 63.08, QED 0.86
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl
InChIKey: DFJNJNRBWMZOFO-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 248.67, ALogP 2.8, HBA 3, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)ncn2)cc1F
InChIKey: FMYASDAPHJQSDM-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 232.21, ALogP 2.29, HBA 3, HBD 1, PSA 63.08, QED 0.86
Compound (SMILES): COc1cc(-c2cc(C(=O)O)ncn2)ccc1Cl
InChIKey: KAPFCJYSHMMHHG-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 264.67, ALogP 2.5, HBA 4, HBD 1, PSA 72.31, QED 0.92
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(OCCN3CCOCC3)c2)ncn1
InChIKey: NVYKQTWKISDDHB-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 363.8, ALogP 2.21, HBA 6, HBD 1, PSA 84.78, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2ccc(OCCN3CCOCC3)c(Cl)c2)ncn1
InChIKey: XNUYBIMWGBGSPN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 363.8, ALogP 2.21, HBA 6, HBD 1, PSA 84.78, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCCC3)c(Cl)c2)ncn1
InChIKey: KYPSKXAYQTYOFI-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 303.75, ALogP 3.1, HBA 4, HBD 1, PSA 66.32, QED 0.94
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC(F)(F)F)c(Cl)c2)ncn1
InChIKey: HSGCDKCENGBLPX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 318.64, ALogP 3.39, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl
InChIKey: PWFZXYHXMKUNLH-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 264.67, ALogP 2.5, HBA 4, HBD 1, PSA 72.31, QED 0.92
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl
InChIKey: WWIJIMDOMQMPAS-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 292.72, ALogP 3.28, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC3CC3)c(Cl)c2)ncn1
InChIKey: UPKQDTLLVVTZQT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO transfected in CHO cells assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 290.71, ALogP 3.04, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): O=C(O)c1cc(-c2ccc(OCC3CC3)c(Cl)c2)ncn1
InChIKey: FHITUBQLEKRUQU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 304.73, ALogP 3.28, HBA 4, HBD 1, PSA 72.31, QED 0.92
Compound (SMILES): O=C(O)c1cc(-c2ccc3occc3c2)ncn1
InChIKey: ZISAHTKVUXISJE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 240.22, ALogP 2.59, HBA 4, HBD 1, PSA 76.22, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC3CCC3)c(Cl)c2)ncn1
InChIKey: JAJUIFDFFNEPOK-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 304.73, ALogP 3.43, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC3COC3)c(Cl)c2)ncn1
InChIKey: NGKACHWJHFFNLF-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 306.71, ALogP 2.27, HBA 5, HBD 1, PSA 81.54, QED 0.93
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC3CCCC3)c(Cl)c2)ncn1
InChIKey: MUQRMMDWZTUCAE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 318.76, ALogP 3.82, HBA 4, HBD 1, PSA 72.31, QED 0.93
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC3CCCCC3)c(Cl)c2)ncn1
InChIKey: CGERSASIIWHGRE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as conversion of kynurenine to 3-hydroxykynurenine by LC-MS/MS analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 332.79, ALogP 4.21, HBA 4, HBD 1, PSA 72.31, QED 0.91
Compound (SMILES): O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZBRKMOHDGFGXLN-BQBZGAKWSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 259.09, ALogP 2.9, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ncc(-c3cccc([N+](=O)[O-])c3)s2)cc1OC
InChIKey: OTMNCEWWUNZMED-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 421.46, ALogP 3.54, HBA 8, HBD 1, PSA 120.66, QED 0.46
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)Cl)nc1OC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WJAVAXPNJXMTTE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 534, ALogP 5.01, HBA 5, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)Cl)nc1OCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IATUAOIRJUINQS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 541.98, ALogP 4.88, HBA 5, HBD 2, PSA 97.39, QED 0.36
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)Cl)nc1OCc1cccnc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HAZWPYOEOWTTIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 542.97, ALogP 4.27, HBA 6, HBD 2, PSA 110.28, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)Cl)nc1OCc1ccccn1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CMLPFRLVVCTBGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 542.97, ALogP 4.27, HBA 6, HBD 2, PSA 110.28, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)Cl)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VZAAMCVGJJRSSH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 550.07, ALogP 5.73, HBA 5, HBD 2, PSA 88.16, QED 0.39
Compound (SMILES): Cc1cc(C(F)(F)F)nc(N2CCC(C)CC2)c1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VCLLNCAOTWTCDF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 530.59, ALogP 4.58, HBA 5, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): Cc1cc(C(F)(F)F)nc(N2CCC(Cc3ccccc3)CC2)c1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BTHOPMBHGBPNCU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 606.69, ALogP 5.8, HBA 5, HBD 2, PSA 91.4, QED 0.3
Compound (SMILES): CCCCCCOc1nc(C(F)(F)F)cc(C)c1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XGRJYEAKSQJCCL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 533.59, ALogP 5.3, HBA 5, HBD 2, PSA 97.39, QED 0.29
Compound (SMILES): Cc1cc(C(F)(F)F)nc(OC2CCCC2)c1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DGZRVBPZZBKYCP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 517.55, ALogP 4.66, HBA 5, HBD 2, PSA 97.39, QED 0.5
Compound (SMILES): CC(C(=O)NCc1ncc(C(F)(F)F)cc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ANZHWVIXASKFRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.53, ALogP 4.02, HBA 5, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): CC(C(=O)NCc1cnc(C(F)(F)F)cc1-c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RQXWKNGPUPIEJQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 495.5, ALogP 4.7, HBA 4, HBD 2, PSA 88.16, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: WNEPEXKJOSFVIB-USCFJTHQSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibition of C3 cleavage in human serum assessed as reduction in C3b formation compound preincubated for 15 mins measured 1 hr post LPS stimulation by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1754.04
Compound (SMILES): CCC(=O)C(C(C)=O)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: MBCRQMDANRRTHB-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 331.25, ALogP 2.98, HBA 5, HBD 0, PSA 94.35, QED 0.35
Compound (SMILES): CCCn1c(=O)n(C)c2ccc(C(=O)c3cnn(C)c3O)cc21
InChIKey: LHFBYHDQLRIJHB-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 314.35, ALogP 1.42, HBA 7, HBD 1, PSA 82.05, QED 0.74
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(N3CCOCC3)cc1)CC2
InChIKey: OCKDTDFLJPUWIH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged TNKS1 (1023 to 1327 aa) (unknown origin) after 90 mins by HTRF assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 426.95, ALogP 3.35, HBA 5, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: LBFYQISQYCGDDW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST-tagged TNKS1 (1023 to 1327 aa) (unknown origin) after 90 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.93, ALogP 3.91, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc3cnccc3c1)CC2
InChIKey: LZRKHHCUTDYANV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 4.06, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): Cn1ncc2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: VIEYRTKHMAJVMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 395.89, ALogP 3.4, HBA 5, HBD 1, PSA 63.05, QED 0.72
Compound (SMILES): Cc1ccccc1C[n+]1ccc(-c2cc3ccccc3o2)cc1.[Br-]
InChIKey: HTEHFDKPKNJKPJ-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 300.38, ALogP 4.74, HBA 1, HBD 0, PSA 17.02, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1C[n+]1ccc(-c2cc3ccccc3o2)cc1.[Br-]
InChIKey: CFAKMPCLMDBTDO-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 331.35, ALogP 4.34, HBA 3, HBD 0, PSA 60.16, QED 0.32
Compound (SMILES): Brc1ccc(C[n+]2ccc(-c3cc4ccccc4o3)cc2)cc1.[Br-]
InChIKey: SMCWOZBZOXEZLS-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.25, ALogP 5.2, HBA 1, HBD 0, PSA 17.02, QED 0.46
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: DSJLYDGCBXUTCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.49, ALogP 3.64, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CC(Nc1cccc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: HTLPVYXAOHAAIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.49, ALogP 3.64, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CC(Nc1cccc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: CFKIDVSIVXEAHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.94, ALogP 4.16, HBA 6, HBD 1, PSA 75.02, QED 0.62
Compound (SMILES): CC(Nc1cccc(F)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: YPPFBBFBBIOYGM-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 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: UHDLRSYRMVRGIY-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LMJFJIDLEAWOQJ-CQSZACIVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): CC(Nc1cc(F)ccc1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: MDHQZDJGSZVTDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 457.48, ALogP 3.78, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): C[C@@H](Nc1cccc(Cl)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: IVYAIBQEVNDQHZ-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.93, ALogP 4.3, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): CC(Nc1ccc(F)c(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: ADQKWHMLZWYXPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 473.93, ALogP 4.3, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): C[C@@H](Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: AVJHOQVVSKUYKV-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.93, ALogP 4.3, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): Cc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: XJSKZRBOYRXUSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.51, ALogP 3.95, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): COc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: PKOQQRKDYMICGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 469.51, ALogP 3.65, HBA 7, HBD 1, PSA 84.25, QED 0.59
Compound (SMILES): CC(Nc1cc(Cl)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: VHLDYNXCKWYMLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.39, ALogP 4.81, HBA 6, HBD 1, PSA 75.02, QED 0.55
Compound (SMILES): C[C@@H](Nc1cc(F)c(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: ODGKMAMTCROCJI-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.47, ALogP 3.92, HBA 6, HBD 1, PSA 75.02, QED 0.56
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: NELIWFYNFRAAFX-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.47, ALogP 3.92, HBA 6, HBD 1, PSA 75.02, QED 0.56
Compound (SMILES): CCN(C)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: COYPNKZCINCUIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.5, ALogP 4.17, HBA 6, HBD 1, PSA 75.02, QED 0.58
Compound (SMILES): COCCN(C)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: IKOMEEOWOYEDAK-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 501.53, ALogP 3.8, HBA 7, HBD 1, PSA 84.25, QED 0.5