lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: XZLSHYMQQIIDHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 72.59 nM (pChEMBL 7.139999866485596)
Descriptors: MW 523.59, ALogP 4.41, HBA 8, HBD 2, PSA 129.2, QED 0.38
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1cccc(F)c1
InChIKey: YMFBODFBSYLRKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 60.51 nM (pChEMBL 7.21999979019165)
Descriptors: MW 523.59, ALogP 4.41, HBA 8, HBD 2, PSA 129.2, QED 0.38
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: LARMBNPCNWXQHW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 31.16 nM (pChEMBL 7.510000228881836)
Descriptors: MW 546.07, ALogP 4.99, HBA 9, HBD 2, PSA 129.2, QED 0.35
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n([C@H]3CC[C@H](O)CC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KSXIBIZFJUHIMB-IYARVYRRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 571.61, ALogP 3.91, HBA 9, HBD 3, PSA 149.43, QED 0.32
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCOCC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KUAUVPBPWZDOEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 557.58, ALogP 3.79, HBA 9, HBD 2, PSA 138.43, QED 0.37
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C(C)C)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KYQBQPVZVMRBAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 42.84 nM (pChEMBL 7.369999885559082)
Descriptors: MW 515.54, ALogP 4.02, HBA 8, HBD 2, PSA 129.2, QED 0.4
Compound (SMILES): COc1ccc(-c2cn([C@H]3CC[C@H](OCCO)CC3)c3nc(N)nc(C)c23)cn1
InChIKey: GFLOESCMAVVOIE-WKILWMFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.89, HBA 8, HBD 2, PSA 108.31, QED 0.66
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n2[C@H]2CC[C@H](OCCO)CC2)cn1
InChIKey: YNFRHXFULXJLML-WKILWMFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 5551 nM (pChEMBL 5.260000228881836)
Descriptors: MW 397.48, ALogP 2.89, HBA 8, HBD 2, PSA 108.31, QED 0.66
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PXMBVEZQNFLFAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as inhibition of 4EBP-1 phosphorylation preincubated for 15 mins before substrate addition by TR-FRET assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 458.45, ALogP 3.07, HBA 8, HBD 2, PSA 132.98, QED 0.47
Compound (SMILES): COc1ncc(-c2cnc3nc(N)nc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HOMZOHHXRBSSCZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 35.63 nM (pChEMBL 7.449999809265137)
Descriptors: MW 521.51, ALogP 3.82, HBA 9, HBD 2, PSA 145.87, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: WUPAMXPGAGXOBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 457.46, ALogP 3.67, HBA 7, HBD 2, PSA 120.09, QED 0.47
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)cc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1
InChIKey: BSOQJARDANKISZ-QAQDUYKDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 35.41 nM (pChEMBL 7.449999809265137)
Descriptors: MW 424.5, ALogP 2.85, HBA 8, HBD 2, PSA 112.49, QED 0.63
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cn1
InChIKey: OJAJVGWQYLXBNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 350.42, ALogP 3.47, HBA 6, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cn1
InChIKey: CWSMIDDZDWUJJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 351.41, ALogP 2.87, HBA 7, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1F
InChIKey: WAKLEFTXKDORMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.41, ALogP 3.61, HBA 6, HBD 1, PSA 83.03, QED 0.76
Compound (SMILES): Cc1nc(N)cc2c1cc(-c1cnc3[nH]ccc3c1)c(=O)n2C1CCCC1
InChIKey: BRZQAAMDZKUIKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 359.43, ALogP 3.95, HBA 5, HBD 2, PSA 89.59, QED 0.57
Compound (SMILES): Cc1nc(N)cc2c1cc(-c1cnc3c(ccn3C)c1)c(=O)n2C1CCCC1
InChIKey: NDJWGRGPGLHPHE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.46, ALogP 3.96, HBA 6, HBD 1, PSA 78.73, QED 0.58
Compound (SMILES): Cc1nc(N)cc2c1cc(-c1cnc3[nH]cnc3c1)c(=O)n2C1CCCC1
InChIKey: BDQILVSATHMCPZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 360.42, ALogP 3.34, HBA 6, HBD 2, PSA 102.48, QED 0.57
Compound (SMILES): Cc1nc(N)cc2c1cc(-c1cnc3[nH]ncc3c1)c(=O)n2C1CCCC1
InChIKey: BNIPUKZJMJVTAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 360.42, ALogP 3.34, HBA 6, HBD 2, PSA 102.48, QED 0.57
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: AAMKUWYDJAVAKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 12.03 nM (pChEMBL 7.920000076293945)
Descriptors: MW 541.58, ALogP 4.55, HBA 8, HBD 2, PSA 129.2, QED 0.37
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LSMQIYZTDFZQRY-MXVIHJGJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 615.66, ALogP 3.93, HBA 10, HBD 3, PSA 158.66, QED 0.25
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(C)(=O)=O
InChIKey: GFUYPEQRMJBHJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 23.14 nM (pChEMBL 7.639999866485596)
Descriptors: MW 443.53, ALogP 2.84, HBA 8, HBD 2, PSA 129.2, QED 0.62
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)C1CC1
InChIKey: HVDDYRBUYWLIJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 69.11 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.57, ALogP 3.38, HBA 8, HBD 2, PSA 129.2, QED 0.57
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1ccccc1
InChIKey: ONHURNHJXZEWNT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 116.75 nM (pChEMBL 6.929999828338623)
Descriptors: MW 505.6, ALogP 4.27, HBA 8, HBD 2, PSA 129.2, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3cc4c(C)nc(N)cc4n(C4CCCC4)c3=O)cnc2OC)cc1
InChIKey: HZAXKWMLRSDSIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 174.28 nM (pChEMBL 6.760000228881836)
Descriptors: MW 535.63, ALogP 4.28, HBA 9, HBD 2, PSA 138.43, QED 0.36
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)cc3n(C3CCCC3)c2=O)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: CWECKQNOTUHPFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate compound preincubated for 15 mins by luciferase-based luminescence assay
Measurement: IC50 = 14.27 nM (pChEMBL 7.849999904632568)
Descriptors: MW 530.61, ALogP 4.15, HBA 9, HBD 2, PSA 152.99, QED 0.38
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), Klebsiella pneumoniae
UniProt: Q93LQ9
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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), 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 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), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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), Klebsiella pneumoniae
UniProt: Q93LQ9
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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), 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 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), Klebsiella pneumoniae
UniProt: Q93LQ9
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 10 nM (pChEMBL 8)
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), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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), Pseudomonas aeruginosa
UniProt: Q8RL90
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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), Klebsiella pneumoniae
UniProt: Q93LQ9
Assay: Spectrophotometric Assay: Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 362.41, ALogP -0.75, HBA 6, HBD 3, PSA 128.28, QED 0.56
Compound (SMILES): O=C(Nc1cnccc1C(F)(F)F)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: ZAGHGMYGYHVAMC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 530.98, ALogP 6.68, HBA 4, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): N#Cc1ccncc1NC(=O)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: SSMSQFOKQCSWCG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 487.99, ALogP 5.53, HBA 5, HBD 1, PSA 81.49, QED 0.51
Compound (SMILES): O=C(Nc1cnccc1Cl)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: XSTDSVBUSNSQDW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.43, ALogP 6.31, HBA 4, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): O=C(Nc1cnccc1Cl)N1CC2(CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
InChIKey: YNEWAIYOMRKSGO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 469.37, ALogP 5.53, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)CC1
InChIKey: JPMAYNJCPSUJHD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 477.01, ALogP 6.05, HBA 4, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: QCWZFAUWRDPLSG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 477.01, ALogP 6.05, HBA 4, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
InChIKey: GPCWFVDGBUUADZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 462.98, ALogP 5.66, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CCCN2Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: MSGFJDOSVFVCSI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 477.01, ALogP 6.19, HBA 4, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)CC1
InChIKey: KHDLXPSQSWAGNM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 491.04, ALogP 6.44, HBA 4, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): O=C(Nc1cccnc1)N1CCCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
InChIKey: ABYGQKRHQFMGHP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.01, ALogP 6.05, HBA 4, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)CC1
InChIKey: KIJJMDSTMNWVII-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 8667 nM (pChEMBL 5.059999942779541)
Descriptors: MW 491.04, ALogP 6.44, HBA 4, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): O=C(Nc1cccnc1)N1CCCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: JTCXCQAZOXPOCF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.04, ALogP 6.44, HBA 4, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): O=C(Nc1cccnc1)N1CCCC2(CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
InChIKey: KBYUTIVGWPRGFI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.04, ALogP 6.44, HBA 4, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): O=C(Nc1cccnc1)N1CC2(CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
InChIKey: ORVARXYBUJOXTE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 6333 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.98, ALogP 5.66, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2
InChIKey: YJHNBNMSCPKYFZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.98, ALogP 5.66, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: CVKIFFDWKJJJDI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 462.98, ALogP 5.66, HBA 4, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)N1CC2(CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1
InChIKey: JQIWHNRTCHCRJK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.93, ALogP 4.88, HBA 4, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)CC1
InChIKey: BQRNKAAATNSNDN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 558.09, ALogP 6.02, HBA 7, HBD 1, PSA 88.41, QED 0.31
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)CC1
InChIKey: ZQSLBYKHROGBNG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 530.07, ALogP 6.92, HBA 4, HBD 2, PSA 73.49, QED 0.29
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) compound preincubated with substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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 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 = 1780 nM (pChEMBL 5.75)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
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 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 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 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 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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 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 = 9149 nM (pChEMBL 5.039999961853027)
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 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 1.52, 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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient human PC3 cells after 0.5 to 2 hrs by Immunoblotting assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.41, ALogP 1.13, HBA 5, HBD 1, PSA 78.53, QED 0.89
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: JTHZHUISRRARBT-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human CK-alpha1 by tryptophan fluorescence spectroscopic analysis
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 577.22, ALogP 7.41, HBA 2, HBD 0, PSA 14.24, QED 0.11
Compound (SMILES): O=C(/C=C/c1sc2cc(F)ccc2c1Cl)NO
InChIKey: CYUZVFQWJNWGNR-ONEGZZNKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 271.7, ALogP 3.21, HBA 3, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): Cc1ccnc(NC(c2ccc(Cl)c(Cl)c2)c2ccc3cccnc3c2O)c1
InChIKey: WTBOEJUBSJEKIB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.3, ALogP 6.15, HBA 4, HBD 2, PSA 58.04, QED 0.42
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccc(F)cc2)ccc2cccnc12
InChIKey: ZFIFSEVGGSGLQA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.38, ALogP 4.68, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): Cc1ccc2ccc(C(Nc3ccccn3)c3ccc(F)cc3)c(O)c2n1
InChIKey: LFYIPVBMUBBSDE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.4, ALogP 4.98, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2
InChIKey: NVJSQAAGISRMES-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 530.03, ALogP 5.24, HBA 7, HBD 1, PSA 88.41, QED 0.37
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2
InChIKey: ACKUHCJCHQNYIY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 503, ALogP 6.4, HBA 5, HBD 1, PSA 70.84, QED 0.34
Compound (SMILES): O=C(Nc1ccc(-n2nccn2)nc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: GXAOUAHPLCWUNS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 530.03, ALogP 5.24, HBA 7, HBD 1, PSA 88.41, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-n2cccn2)nc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: YOZMCCHEMVOISV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 529.04, ALogP 5.84, HBA 6, HBD 1, PSA 75.52, QED 0.34
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: XXORIRONIFRBGZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 502.02, ALogP 6.14, HBA 4, HBD 2, PSA 73.49, QED 0.34
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: BZKUDBFTXWDLNZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 503, ALogP 6.4, HBA 5, HBD 1, PSA 70.84, QED 0.34
Compound (SMILES): O=C(Nc1noc2cccnc12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: OFQOJSMWHIRKHR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 503.99, ALogP 5.8, HBA 6, HBD 1, PSA 83.73, QED 0.37
Compound (SMILES): O=C(Nc1cnc2ccccn12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: GGIPAWOBNIQMSB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.02, ALogP 5.91, HBA 5, HBD 1, PSA 62.11, QED 0.37
Compound (SMILES): O=C(Nc1cnc2cccnn12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: YKYQFSJFOAUBLA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 503.01, ALogP 5.3, HBA 6, HBD 1, PSA 75, QED 0.4
Compound (SMILES): O=C(Nc1cccc2nonc12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: VEZHRXHMYNQQIK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 503.99, ALogP 5.8, HBA 6, HBD 1, PSA 83.73, QED 0.37
Compound (SMILES): O=C(Nc1cc[nH]n1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: BNHSHPGYYAEALU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 451.96, ALogP 4.99, HBA 4, HBD 2, PSA 73.49, QED 0.57
Compound (SMILES): O=C(Nc1nn[nH]n1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: UNAPYEWUFGRMRB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 453.93, ALogP 3.78, HBA 6, HBD 2, PSA 99.27, QED 0.61
Compound (SMILES): O=C(Nc1cccnn1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: RALUNGIEMSXUPL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.97, ALogP 5.05, HBA 5, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): O=C(Nc1ccncn1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: WMSNHEJVABHAJN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.97, ALogP 5.05, HBA 5, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): O=C(Nc1cnc(-c2ccccc2)nc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: DSCYOJJXDIHONL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 540.07, ALogP 6.72, HBA 5, HBD 1, PSA 70.59, QED 0.29
Compound (SMILES): O=C(Nc1cccnc1Cl)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: RGYPCXSFVWHCPY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 497.43, ALogP 6.31, HBA 4, HBD 1, PSA 57.7, QED 0.42
Compound (SMILES): O=C(Nc1cncc(Cl)c1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: UNZBUFAASDCGFU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 497.43, ALogP 6.31, HBA 4, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): O=C(Nc1cncc(F)c1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: DQAZKXKFKBIJGU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 480.97, ALogP 5.8, HBA 4, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): Cc1ccncc1NC(=O)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1
InChIKey: AUKYNBAVBWBYQW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 60 mins
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.01, ALogP 5.97, HBA 4, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): NC[C@]1(c2cccc(Cl)c2)CC[C@H](n2ncccc2=O)CC1
InChIKey: JCFHGSIDGCTBMB-JCNLHEQBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 (39 to 766)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.82, ALogP 2.91, HBA 4, HBD 1, PSA 60.91, QED 0.95
Compound (SMILES): Cc1ccc(=O)n([C@H]2CC[C@](CN)(c3cccc(Cl)c3)CC2)n1
InChIKey: YZLQZSUOXJJOCP-SAABIXHNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
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: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.86, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.93