lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccn(CCCCCCCn2cc(-c3ccccc3)nn2)c1=S
InChIKey: KKBWUMLCEOLIFW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Fluor de Lys Assay: Fluor de Lys is a fluorescence based HDAC activity assay comprising a combination of fluorogenic Histone deAcetylase Lysyl substrate and a developer. The kit is a highly sensitive and convenient alternative to radiolabeled, acetylated histones or peptide/HPLC methods for the assay of histone deacetylases. This assay is based on the ability of HeLa nuclear extract, which is enriched in HDAC activity, to mediate the deacetylation of the acetylated lysine side chain of the Fluor de Lys substrate. The assay procedure requires two steps. First, incubation of the HeLa nuclear extract with the Fluor de Lys substrate results in substrate deacetylation and thus sensitizes it to the second step. In the second step, treatment of the deacetylated substrate with the Fluor de Lys developer produces a fluorophore. The substrate-developer reaction, under normal circumstances goes to completion in less than 1 min at 25 C.
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 368.51, ALogP 4.83, HBA 6, HBD 1, PSA 55.87, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)c1
InChIKey: QQYCFXUASOHQCY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 365.46, ALogP 3.92, HBA 7, HBD 1, PSA 79.66, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1C(F)(F)F
InChIKey: JTAOPKUSQFJDRB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 433.46, ALogP 4.94, HBA 7, HBD 1, PSA 79.66, QED 0.42
Compound (SMILES): Oc1cccn(CCCCCn2cc(-c3ccccc3)nn2)c1=S
InChIKey: YYRBBLSWPCHZTE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacYGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 340.45, ALogP 4.05, HBA 6, HBD 1, PSA 55.87, QED 0.52
Compound (SMILES): COc1ccc2c(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c[nH]c2c1
InChIKey: CDVAZDPJSYGNKQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): Cn1cc(CCNC(=O)c2cc(=O)c3c(OCc4ccc(Br)cc4)cccc3o2)c2ccccc21
InChIKey: QUTDVNWSRCEZBF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 531.41, ALogP 5.6, HBA 5, HBD 1, PSA 73.47, QED 0.3
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: KUBLAVNHAQKCJD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.41, ALogP 5.93, HBA 4, HBD 1, PSA 75.54, QED 0.28
Compound (SMILES): CN(CCc1cn(C)c2ccccc12)C(=O)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: PWCZFIOETPHZFX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 545.43, ALogP 5.94, HBA 5, HBD 0, PSA 64.68, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)C(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
InChIKey: KLACDMNKSODHOZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 561.43, ALogP 5.94, HBA 5, HBD 1, PSA 84.77, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4cc(OCc5ccc(Br)cc5)ccc4o3)c2c1
InChIKey: TZPQAJICYCJLLD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1cc(=O)c2cc(OCc3ccc(Br)cc3)ccc2o1
InChIKey: HGRPVFKBQQJZOA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 531.41, ALogP 5.93, HBA 4, HBD 1, PSA 75.54, QED 0.28
Compound (SMILES): CN(CCc1cn(C)c2ccccc12)C(=O)c1cc(=O)c2cc(OCc3ccc(Br)cc3)ccc2o1
InChIKey: JHNSABJHZFNRCJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 545.43, ALogP 5.94, HBA 5, HBD 0, PSA 64.68, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4ccc(OCc5ccc(Br)cc5)cc4o3)c2c1
InChIKey: NTWNRLYBRGXSOK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 547.41, ALogP 5.6, HBA 5, HBD 2, PSA 93.56, QED 0.26
Compound (SMILES): O=C(NCc1cn(Cc2ccccc2)nn1)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: MZRKEGQIAKLYGV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 545.39, ALogP 4.7, HBA 7, HBD 1, PSA 99.25, QED 0.3
Compound (SMILES): O=C(NCc1cn(Cc2ccc(Br)cc2)nn1)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: SZEZWSZHIXCOPS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 624.29, ALogP 5.47, HBA 7, HBD 1, PSA 99.25, QED 0.25
Compound (SMILES): O=C(NCc1cn(CCc2c[nH]c3ccccc23)nn1)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1
InChIKey: BTPQGVOYZJETIT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 598.46, ALogP 5.38, HBA 7, HBD 2, PSA 115.04, QED 0.23
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)Cc1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1.Cl
InChIKey: YHTACBKBUMVFAW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 517.42, ALogP 6.29, HBA 4, HBD 1, PSA 58.47, QED 0.26
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)Cc3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
InChIKey: SWVBKVBMDAMNEF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 547.45, ALogP 6.3, HBA 5, HBD 1, PSA 67.7, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3nn4c(C)nnc4c4ccccc34)ccc2N2CCN(C)CC2)cc1
InChIKey: APJDTDALQSVARU-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of H4Ac4 peptide from CECR2 bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 543.65, ALogP 3.81, HBA 9, HBD 1, PSA 104.96, QED 0.34
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1NS(C)(=O)=O
InChIKey: ZACGKNYCBHUCNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.43, ALogP 2.93, HBA 6, HBD 1, PSA 89.25, QED 0.6
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2ccccc21
InChIKey: XLUFPHQRHPTDJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 0.74, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PXMBVEZQNFLFAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Kinase-GLo luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.45, ALogP 3.07, HBA 8, HBD 2, PSA 132.98, QED 0.47
Compound (SMILES): O=C(N[C@@H]1CCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: DGAUUFHQTQVNOS-HLTSFMKQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 334.35, ALogP -1.53, HBA 6, HBD 3, PSA 128.28, QED 0.53
Compound (SMILES): CN1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)CC1
InChIKey: CHULEIUYGBCUPR-MNOVXSKESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.41, ALogP -0.8, HBA 6, HBD 2, PSA 119.49, QED 0.63
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: FIMNFAGFTCKTFG-ZJUUUORDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q93LQ9
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.43, ALogP -1.32, HBA 7, HBD 2, PSA 150.39, QED 0.55
Compound (SMILES): O=C(Nc1cccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: PAHDWZUCXYCEOG-ZJUUUORDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q93LQ9
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 342.33, ALogP 0.02, HBA 6, HBD 2, PSA 129.14, QED 0.74
Compound (SMILES): O=C(Nc1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: DYJIYZNTBTXKDX-BDAKNGLRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 342.33, ALogP 0.02, HBA 6, HBD 2, PSA 129.14, QED 0.74
Compound (SMILES): Nc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)n1
InChIKey: MZUXZKDOYICLDH-SFYZADRCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q93LQ9
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 357.35, ALogP -0.39, HBA 7, HBD 3, PSA 155.16, QED 0.62
Compound (SMILES): NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)nc1
InChIKey: IDAIQCZNAQMQNJ-ZJUUUORDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.38, ALogP -0.52, HBA 7, HBD 3, PSA 155.16, QED 0.58
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cc1
InChIKey: MZGGYBVJMCPSIY-MNOVXSKESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.35, ALogP 0.33, HBA 6, HBD 3, PSA 153.55, QED 0.61
Compound (SMILES): O=C(NCC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: DSIOHNDCLFKUPP-MNOVXSKESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q93LQ9
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 362.41, ALogP -0.89, HBA 6, HBD 3, PSA 128.28, QED 0.54
Compound (SMILES): CN(C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCNCC1
InChIKey: MUCJIRYYFHQWJE-MNOVXSKESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q93LQ9
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.41, ALogP -0.8, HBA 6, HBD 2, PSA 119.49, QED 0.63
Compound (SMILES): O=C(OC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: DILJRIOVQZVFMY-SCZZXKLOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q93LQ9
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.37, ALogP -0.72, HBA 7, HBD 2, PSA 125.48, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CCCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: BIJYWYKVNVASSF-MXWKQRLJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 362.41, ALogP -0.75, HBA 6, HBD 3, PSA 128.28, QED 0.56
Compound (SMILES): COCCOc1ccccc1N1CCN(C(=O)C2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.Cl
InChIKey: GRGMVSNJGMXWAY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) compound preincubated with substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 680.65, ALogP 5.55, HBA 7, HBD 0, PSA 84.44, QED 0.22
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2cc(F)ccc21
InChIKey: LXISESLTVSOLPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.37, ALogP 0.88, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2cc(Cl)ccc21
InChIKey: UJUIPZRMKOMRCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.83, ALogP 1.39, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(F)cccc21
InChIKey: NNXWAJVWAVPAPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 6215 nM (pChEMBL 5.210000038146973)
Descriptors: MW 358.37, ALogP 0.88, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(Cl)cccc21
InChIKey: IADWZPWKRCWMPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 374.83, ALogP 1.39, HBA 5, HBD 1, PSA 78.53, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(Br)cccc21
InChIKey: VLUJVXBQLNFVKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 3975 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.28, ALogP 1.5, HBA 5, HBD 1, PSA 78.53, QED 0.82
Compound (SMILES): Cc1cccc2c1CCN2C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: XJNOEUSVGFJGLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kdelta expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.41, ALogP 1.05, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): COc1cccc2c1CCN2C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: BIXKKBQECSTCMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 0.75, HBA 6, HBD 1, PSA 87.76, QED 0.85
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c1cccc2C(F)(F)F
InChIKey: JVFSDXQBBQIWBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 408.38, ALogP 1.76, HBA 5, HBD 1, PSA 78.53, QED 0.84
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(OC(F)(F)F)cccc21
InChIKey: NWRXYTMCKVBTKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 7418 nM (pChEMBL 5.130000114440918)
Descriptors: MW 424.38, ALogP 1.64, HBA 6, HBD 1, PSA 87.76, QED 0.8
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: WBLYYZMOJFRKFU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 1532 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.48, ALogP 2.41, HBA 5, HBD 1, PSA 78.53, QED 0.71
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccccn3)cccc21
InChIKey: QYWBMAVBPPCNAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 8966 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.47, ALogP 1.8, HBA 6, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3cccnc3)cccc21
InChIKey: GXZTVBBVCJUSKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 2461 nM (pChEMBL 5.610000133514404)
Descriptors: MW 417.47, ALogP 1.8, HBA 6, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccncc3)cccc21
InChIKey: QFOFHWPQHOESHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.47, ALogP 1.8, HBA 6, HBD 1, PSA 91.42, QED 0.7
Compound (SMILES): CN1CCN(c2cccc3c2CCN3C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)CC1
InChIKey: RWWRRZNPLVRCJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kdelta expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 438.53, ALogP 0.49, HBA 7, HBD 1, PSA 85.01, QED 0.74
Compound (SMILES): CN1CCN(Cc2cccc3c2CCN3C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)CC1
InChIKey: PLOZCOMIWYJHAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kdelta expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.56, ALogP 0.49, HBA 7, HBD 1, PSA 85.01, QED 0.71
Compound (SMILES): Cn1c(CC(=O)N2CCc3ccccc32)nc(N2CCOCC2)cc1=O
InChIKey: DALZLCXHMHOFAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 0.75, HBA 6, HBD 0, PSA 67.67, QED 0.81
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kdelta expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): CC1(C)Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: XKPMADVSFJYDPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal ploy-His-tagged human PI3Kdelta expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 368.44, ALogP 1.52, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): CC1CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21
InChIKey: CBPIBWZOJGKQSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 1.3, HBA 5, HBD 1, PSA 78.53, QED 0.9
Compound (SMILES): CC1(C)CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21
InChIKey: SONKMXSQGHFTFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 1.47, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O75747
Assay: Inhibition of PI3KC2gamma (unknown origin)
Measurement: IC50 = 3812 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: UAXHPOBBKRWJGA-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculovirus-infected sf9 cells using PI(4,5)P2 as substrate after 15 mins by HTRF assay
Measurement: IC50 = 3315 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): Cc1ccc(=O)n([C@H]2CC[C@](CN)(c3cccc(Cl)c3)CC2)n1
InChIKey: YZLQZSUOXJJOCP-SAABIXHNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 331.85, ALogP 3.22, HBA 4, HBD 1, PSA 60.91, QED 0.94
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](n2nc(-c3ccccc3)ccc2=O)CC1
InChIKey: QQGMAXHFOQLCOJ-JKIUYZKVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.92, ALogP 4.58, HBA 4, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](n2nc(-c3cccnc3)ccc2=O)CC1
InChIKey: GZYLYULZPDSRRD-XYWHTSSQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.91, ALogP 3.97, HBA 5, HBD 1, PSA 73.8, QED 0.73
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCCCC2=O)CC1
InChIKey: HPAJLBAQCKXNNT-SAABIXHNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 320.86, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2=O)CC1
InChIKey: KXWVCAHIYMQJOK-PPUGGXLSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 427.86, ALogP 3.25, HBA 5, HBD 1, PSA 77.04, QED 0.82
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2=O)CC1
InChIKey: XBODCTVRQGLZFY-QBNMFFNISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 478.95, ALogP 4.86, HBA 4, HBD 1, PSA 72.11, QED 0.68
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCCCC2)CC1
InChIKey: DPOXDHBPORUKIV-IYARVYRRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 306.88, ALogP 3.97, HBA 2, HBD 1, PSA 29.26, QED 0.92
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIKey: RYNLQLYPXPWTEN-RZDIXWSQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.88, ALogP 3.61, HBA 5, HBD 1, PSA 59.97, QED 0.83
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](N2CCc3c(nc(C(F)(F)F)nc3C3CC3)C2)CC1
InChIKey: YODQSKIUWISPCU-RXAXNXDRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.96, ALogP 5.22, HBA 4, HBD 1, PSA 55.04, QED 0.67
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O
InChIKey: OWHBVKBNNRYMIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Competitive inhibition of N-terminal His6-tagged human platelet 12-LOX using arachidonic acid as substrate assessed as 12-HPETE formation by Henri-Michaelis Menten equation analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 441.53, ALogP 4.42, HBA 7, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4o3)cc2)c1O
InChIKey: PLLGXMASDDMGST-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LOX using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.47, ALogP 3.95, HBA 7, HBD 3, PSA 113.69, QED 0.41
Compound (SMILES): COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4[nH]3)cc2)c1O
InChIKey: KRAHWYARTAFAAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human reticulocyte 15-LOX1 using arachidonic acid as substrate by UV-vis spectrophotometric analysis
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 424.48, ALogP 3.69, HBA 6, HBD 4, PSA 116.34, QED 0.36
Compound (SMILES): CNc1nc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)cn1C(=O)OC(C)(C)C
InChIKey: DUNUNNPYKPJKDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.5, ALogP 5.11, HBA 6, HBD 3, PSA 101.04, QED 0.42
Compound (SMILES): CNc1nc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)c[nH]1.Cl
InChIKey: JDDNWVONMCPKEO-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.38, ALogP 3.85, HBA 3, HBD 4, PSA 85.6, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)c3ccc[nH]3)cc2)nc1N
InChIKey: XXEGFBYTULJGTG-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): Cl.Nc1nc(-c2cccc(NC(=O)c3ccc[nH]3)c2)c[nH]1
InChIKey: FELABNZLNKGISO-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.29, ALogP 2.24, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): Cl.Nc1nc(-c2ccc(NC(=O)c3ccc[nH]3)cc2)c[nH]1
InChIKey: ZKBXJZNYYAYGCQ-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.29, ALogP 2.24, HBA 3, HBD 4, PSA 99.59, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc[nH]c3)c2)nc1N
InChIKey: NZKATIUTLYOQFE-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc[nH]c3)c2)nc1N.Cl
InChIKey: MKBSAQMAGICRME-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)c3ccco3)cc2)nc1N
InChIKey: UISKLKRCGRFVKZ-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.39, ALogP 3.76, HBA 7, HBD 2, PSA 112.38, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)nc1N
InChIKey: RDODCYMNRWTHJS-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.47, ALogP 4.65, HBA 6, HBD 3, PSA 115.03, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)nc1N
InChIKey: VPJWOZNUFWSDSM-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.47, ALogP 4.65, HBA 6, HBD 3, PSA 115.03, QED 0.45
Compound (SMILES): Cl.Nc1nc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)c[nH]1
InChIKey: CZXUSOHRCNLWLL-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.35, ALogP 3.39, HBA 3, HBD 4, PSA 99.59, QED 0.47
Compound (SMILES): Cl.Nc1nc(-c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c[nH]1
InChIKey: XVGBCMJPEKAVMH-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.35, ALogP 3.39, HBA 3, HBD 4, PSA 99.59, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3c[nH]c4ccccc34)c2)nc1N
InChIKey: FXPCFXNDBASEIV-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.47, ALogP 4.65, HBA 6, HBD 3, PSA 115.03, QED 0.45
Compound (SMILES): Cl.Nc1nc(-c2cccc(NC(=O)c3c[nH]c4ccccc34)c2)c[nH]1
InChIKey: BVGBQFYLRMCMEZ-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.35, ALogP 3.39, HBA 3, HBD 4, PSA 99.59, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)[C@H]3CCCN3)c2)nc1N
InChIKey: PDHUICBUQPZDFK-CQSZACIVSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.44, ALogP 2.61, HBA 7, HBD 3, PSA 111.27, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)[C@H]3CCCN3)cc2)nc1N
InChIKey: WQPNBTUHZVKISV-CQSZACIVSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.44, ALogP 2.61, HBA 7, HBD 3, PSA 111.27, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)[C@@H]3CCCN3)cc2)nc1N
InChIKey: WQPNBTUHZVKISV-AWEZNQCLSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.44, ALogP 2.61, HBA 7, HBD 3, PSA 111.27, QED 0.76
Compound (SMILES): Cl.Nc1nc(-c2ccc(NC(=O)[C@H]3CCCN3)cc2)c[nH]1
InChIKey: AFQZUHZFTSLCLV-RFVHGSKJSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.32, ALogP 1.35, HBA 4, HBD 4, PSA 95.83, QED 0.68
Compound (SMILES): Cl.Nc1nc(-c2ccc(NC(=O)[C@@H]3CCCN3)cc2)c[nH]1
InChIKey: AFQZUHZFTSLCLV-MERQFXBCSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.32, ALogP 1.35, HBA 4, HBD 4, PSA 95.83, QED 0.68
Compound (SMILES): CNc1nc(-c2cccc(NC(=O)c3ccco3)c2)cn1C(=O)OC(C)(C)C
InChIKey: LVVGMLWVACRKAD-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.42, ALogP 4.22, HBA 7, HBD 2, PSA 98.39, QED 0.7
Compound (SMILES): Nc1nc(-c2cccc(NC(=O)c3ccc[nH]3)c2)cn1C(=O)c1ccc[nH]1
InChIKey: KKFPIWJQAGAMKH-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.38, ALogP 2.73, HBA 5, HBD 4, PSA 121.59, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3ccc[nH]3)c2)nc1N
InChIKey: STJOHENLXLTDDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 in closed state assessed as inhibition of inward current after 4 mins by whole-cell electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 3.5, HBA 6, HBD 3, PSA 115.03, QED 0.66
Compound (SMILES): NC1=C(Br)C(=O)c2cccnc2C1=O
InChIKey: HMERIDRZXRVXIZ-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by COLDER assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 253.06, ALogP 1.03, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): COc1cccc(F)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: QFJWRHMGPXIECF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: In Vitro Assay: Intracellular Calcium Measurements : In Vitro Assay: Intracellular Calcium Measurements:Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (Ham F-12 with L-Glutamine) containing 300 g/ml G418, 100 U/ml penicillin, 100 g/ml streptomycin and 10% heat inactivated fetal calf serum (FCS). The cells are seeded at 20,000 cells/well into 384-well black clear bottom sterile plates (Greiner). The seeded plates are incubated overnight at 37° C. in 5% CO2. Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH:water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES for use in the assay at a final concentration of 3 nM.Antagonists are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates using DMSO followed by a transfer of the dilutions into in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES. On the day of the assay, 50 μl of staining buffer (HBSS containing 1% FCS, 20 mM HEPES, NaHCO3: 0.375 g/l, 5 mM probenecid (Sigma) and 3 M of the fluorescent calcium indicator fluo-4 AM (1 mM stock solution in DMSO, containing 10% pluronic) is added to each well. The 384-well cell-plates are incubated for 50 min at 37° C. in 5% CO2 followed by equilibration at RT for 30 min before measurement.
Measurement: IC50 = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 397.37, ALogP 4.99, HBA 3, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): COc1cccc(OC)c1C1CCCC(=O)N1C(C)c1ccc(OC(F)(F)F)cc1
InChIKey: HJVDPZHVBGLZSD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: In Vitro Assay: Intracellular Calcium Measurements : In Vitro Assay: Intracellular Calcium Measurements:Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (Ham F-12 with L-Glutamine) containing 300 g/ml G418, 100 U/ml penicillin, 100 g/ml streptomycin and 10% heat inactivated fetal calf serum (FCS). The cells are seeded at 20,000 cells/well into 384-well black clear bottom sterile plates (Greiner). The seeded plates are incubated overnight at 37° C. in 5% CO2. Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH:water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES for use in the assay at a final concentration of 3 nM.Antagonists are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates using DMSO followed by a transfer of the dilutions into in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES. On the day of the assay, 50 μl of staining buffer (HBSS containing 1% FCS, 20 mM HEPES, NaHCO3: 0.375 g/l, 5 mM probenecid (Sigma) and 3 M of the fluorescent calcium indicator fluo-4 AM (1 mM stock solution in DMSO, containing 10% pluronic) is added to each well. The 384-well cell-plates are incubated for 50 min at 37° C. in 5% CO2 followed by equilibration at RT for 30 min before measurement.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 423.43, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.62