lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cc2c(NC)nc(N)nc2nc1-c1ccccc1C(F)(F)F
InChIKey: OCEGXBRUTWPKCG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.37, ALogP 4.29, HBA 5, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): CNc1nc(N)nc2nc(-c3ccccc3C(F)(F)F)c(C(=O)O)cc12
InChIKey: DMXNRKKYFNEWPP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.3, ALogP 3.03, HBA 6, HBD 3, PSA 114.02, QED 0.66
Compound (SMILES): CNc1nc(N)nc2nc(-c3ccccc3C(F)(F)F)c(S(C)(=O)=O)cc12
InChIKey: CCDWLBHDOANNKH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.38, ALogP 2.74, HBA 7, HBD 2, PSA 110.86, QED 0.7
Compound (SMILES): CNc1nc(N)nc2nc(-c3ccccc3C(F)(F)F)ccc12
InChIKey: BOHXWIVDPLKMHU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 319.29, ALogP 3.33, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): CCNc1nc(N)nc2nc(-c3ccccc3C(F)(F)F)ccc12
InChIKey: SINOAJABUYKIPC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 333.32, ALogP 3.72, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): CCCNc1nc(N)nc2nc(-c3ccccc3C(F)(F)F)ccc12
InChIKey: XTCGXTVJXCMHRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 347.34, ALogP 4.11, HBA 5, HBD 2, PSA 76.72, QED 0.74
Compound (SMILES): Nc1nc(NCCO)c2ccc(-c3ccccc3C(F)(F)F)nc2n1
InChIKey: WLJUCSLMZSTCSW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 349.32, ALogP 2.7, HBA 6, HBD 3, PSA 96.95, QED 0.67
Compound (SMILES): CNc1nc(N)nc2nc(-c3ccccc3C)ccc12
InChIKey: UAQLHCCGOLDOGA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 amino acid residues) expressed in Escherichia coli using TRDI(pY)E as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by malachite green staining-based colorimetric assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 265.32, ALogP 2.62, HBA 5, HBD 2, PSA 76.72, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3ccc(F)cc3)n2C)n(C)c1=O
InChIKey: DPUJGWMNIZFOOP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 348.4, ALogP 1.44, HBA 7, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3ccc(C(F)(F)F)cc3)n2C)n(C)c1=O
InChIKey: GKEJDMWBDBMVLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 398.41, ALogP 2.32, HBA 7, HBD 0, PSA 61.82, QED 0.63
Compound (SMILES): Cc1ccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: DGSRDHSYJYNQOI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 344.44, ALogP 1.61, HBA 7, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): COc1ccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: VWUGZHNYYIMLGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 360.44, ALogP 1.31, HBA 8, HBD 0, PSA 71.05, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: FBZYJRSTXWTPBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 364.86, ALogP 1.96, HBA 7, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: QZIZIBVWLHMJMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.31, ALogP 2.07, HBA 7, HBD 0, PSA 61.82, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3cccc(C(F)(F)F)c3)n2C)n(C)c1=O
InChIKey: RUHCAPWIMWHPCB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.41, ALogP 2.32, HBA 7, HBD 0, PSA 61.82, QED 0.63
Compound (SMILES): Cc1cccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: QAKWYEOOTHPAOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 344.44, ALogP 1.61, HBA 7, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): COc1cccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: KVNYVYMOJGOJRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 360.44, ALogP 1.31, HBA 8, HBD 0, PSA 71.05, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc([S+]([O-])CCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: RXRCBGJUIBQYOP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 380.86, ALogP 0.97, HBA 7, HBD 0, PSA 84.88, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc([S+]([O-])CCc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: NVVHVVVKBKIYRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 425.31, ALogP 1.08, HBA 7, HBD 0, PSA 84.88, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc([S+]([O-])CCc3ccc(F)cc3)n2C)n(C)c1=O
InChIKey: XWQFLJCKGMEXTE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 364.4, ALogP 0.46, HBA 7, HBD 0, PSA 84.88, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc(SCCCc3ccccc3)n2C)n(C)c1=O
InChIKey: AYQZKQHEXAMKFR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.44, ALogP 1.7, HBA 7, HBD 0, PSA 61.82, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(SCCCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: IZVRELZBGYVCCR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.89, ALogP 2.35, HBA 7, HBD 0, PSA 61.82, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc(SCCCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: OIMZSBPQQFCVRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.89, ALogP 2.35, HBA 7, HBD 0, PSA 61.82, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: LQFJUZBJVUNYPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.83, ALogP 1.92, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: YVLONOZAJRPKTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.28, ALogP 2.03, HBA 7, HBD 0, PSA 61.82, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: LXNLGYHPWSMVIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant MAO-B expressed in insect cell microsome using kynuramine as substrate by Morrison equation analysis
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 364.86, ALogP 1.96, HBA 7, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: QLVOAICPMUYEEH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.31, ALogP 2.07, HBA 7, HBD 0, PSA 61.82, QED 0.62
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4c(F)cccc4[N+](=O)[O-])cc3)c(=O)oc12.[Cl-]
InChIKey: SPDLJASKHWRJDH-HRNDJLQDSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 461.43, ALogP 4.08, HBA 6, HBD 0, PSA 103.53, QED 0.1
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4Cl)cc3)c(=O)oc12.[Cl-]
InChIKey: TWLQXEXVRXQRSW-RRABGKBLSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.88, ALogP 4.69, HBA 4, HBD 0, PSA 60.39, QED 0.19
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(Cl)c4)cc3)c(=O)oc12.[Cl-]
InChIKey: HUPRKDTVGUFYQY-HRNDJLQDSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 432.88, ALogP 4.69, HBA 4, HBD 0, PSA 60.39, QED 0.19
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(Cl)c4Cl)cc3)c(=O)oc12.[Cl-]
InChIKey: XJTNVMBNXIEPKR-HRNDJLQDSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 467.33, ALogP 5.34, HBA 4, HBD 0, PSA 60.39, QED 0.17
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccc(Cl)c(Cl)c4)cc3)c(=O)oc12.[Cl-]
InChIKey: WRTGEBXSILTPOH-WVLIHFOGSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 467.33, ALogP 5.34, HBA 4, HBD 0, PSA 60.39, QED 0.17
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4C)cc3)c(=O)oc12.[Cl-]
InChIKey: VLXPEDKTGQXQKI-ASTDGNLGSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 412.47, ALogP 4.34, HBA 4, HBD 0, PSA 60.39, QED 0.2
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(C)c4)cc3)c(=O)oc12.[Cl-]
InChIKey: VTGNBOXYVBCNBC-RRABGKBLSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.47, ALogP 4.34, HBA 4, HBD 0, PSA 60.39, QED 0.2
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccc(C)cc4)cc3)c(=O)oc12.[Cl-]
InChIKey: HTMBOOOZDVXCOM-ASTDGNLGSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 412.47, ALogP 4.34, HBA 4, HBD 0, PSA 60.39, QED 0.2
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(C#N)c4)cc3)c(=O)oc12.[Br-]
InChIKey: OFBMURPUMTUCAC-HRNDJLQDSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.45, ALogP 3.91, HBA 5, HBD 0, PSA 84.18, QED 0.2
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccc(CCl)cc4)cc3)c(=O)oc12.[Cl-]
InChIKey: RBQWZIUMSLMIEW-RRABGKBLSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 446.91, ALogP 4.77, HBA 4, HBD 0, PSA 60.39, QED 0.13
Compound (SMILES): COc1ccc(C[n+]2ccc(/C=C/C(=O)c3cc4cccc(OC)c4oc3=O)cc2)cc1.[Cl-]
InChIKey: PGOJIGWHIPMWNI-YGCVIUNWSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 428.46, ALogP 4.04, HBA 5, HBD 0, PSA 69.62, QED 0.19
Compound (SMILES): O=C(/C=C/c1cc[n+](Cc2ccccc2F)cc1)c1cc2cc(Br)ccc2oc1=O.[Cl-]
InChIKey: DRGYNNCTJANFCF-GZOLSCHFSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 465.3, ALogP 4.93, HBA 3, HBD 0, PSA 51.16, QED 0.18
Compound (SMILES): O=C(/C=C/c1cc[n+](Cc2ccc(F)cc2)cc1)c1cc2cc(Br)ccc2oc1=O.[Cl-]
InChIKey: KYEAWXKBPRNQIQ-CDQVLDCRSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 465.3, ALogP 4.93, HBA 3, HBD 0, PSA 51.16, QED 0.18
Compound (SMILES): CC(=O)Nc1nc2ccccc2s1
InChIKey: RIYZWBJLPINWTC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human A1AR assessed as inhibition constant
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 192.24, ALogP 2.25, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1
InChIKey: HSTMQYAJCULWHK-KGENOOAVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.25, ALogP 4.18, HBA 3, HBD 3, PSA 77.48, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1C(=O)N/N=C/c1cc2ccccc2[nH]1
InChIKey: ZIVZSWLPMNGDDR-VXLYETTFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.22, ALogP 3.7, HBA 3, HBD 2, PSA 66.48, QED 0.54
Compound (SMILES): CC/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1
InChIKey: CAJYWEOIJNGJRT-HYARGMPZSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 465.14, ALogP 4.94, HBA 3, HBD 3, PSA 77.48, QED 0.38
Compound (SMILES): CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2n1C
InChIKey: ORDGCBBEIXWQFI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 479.17, ALogP 4.95, HBA 4, HBD 2, PSA 66.62, QED 0.41
Compound (SMILES): Cn1c(C=NNC(=O)c2cc(Br)ccc2O)cc2ccccc21
InChIKey: GTHPHSMHLRBFBS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 3087 nM (pChEMBL 5.510000228881836)
Descriptors: MW 372.22, ALogP 3.41, HBA 4, HBD 2, PSA 66.62, QED 0.55
Compound (SMILES): CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C
InChIKey: SYKROELTMNORDZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 400.28, ALogP 4.19, HBA 4, HBD 2, PSA 66.62, QED 0.51
Compound (SMILES): O=C(NN=C(c1ccccc1)c1cc2ccccc2[nH]1)c1cc(Br)ccc1O
InChIKey: HSLNFBOSJACNKR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 434.29, ALogP 4.82, HBA 3, HBD 3, PSA 77.48, QED 0.32
Compound (SMILES): Cn1c(C(=NNC(=O)c2cc(Br)ccc2O)c2ccccc2)cc2ccccc21
InChIKey: ASLYMHMCCPQQDZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 6043 nM (pChEMBL 5.21999979019165)
Descriptors: MW 448.32, ALogP 4.83, HBA 4, HBD 2, PSA 66.62, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2ccccc2[nH]1
InChIKey: MIYVAEVHESBYKB-YDZHTSKRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 343.39, ALogP 4.18, HBA 3, HBD 3, PSA 77.48, QED 0.39
Compound (SMILES): C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[nH]1
InChIKey: RSXFFJLALFFBKB-WYMPLXKRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 422.28, ALogP 4.94, HBA 3, HBD 3, PSA 77.48, QED 0.32
Compound (SMILES): CC/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2c(F)c(F)c(F)cc2[nH]1
InChIKey: IOISSDJCKFHNHG-JVWAILMASA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 411.38, ALogP 4.99, HBA 3, HBD 3, PSA 77.48, QED 0.25
Compound (SMILES): CC/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[nH]1
InChIKey: LLPTXHXUSABIMJ-XIEYBQDHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 436.31, ALogP 5.33, HBA 3, HBD 3, PSA 77.48, QED 0.3
Compound (SMILES): CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C
InChIKey: RYKORZWQHYKBAL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 436.31, ALogP 4.95, HBA 4, HBD 2, PSA 66.62, QED 0.35
Compound (SMILES): CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C
InChIKey: BGPDUCDSLDTQPY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.34, ALogP 5.34, HBA 4, HBD 2, PSA 66.62, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2c(F)c(F)c(F)cc2n1C
InChIKey: DTQOJMLSSLJXTO-KBKYJPHKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 411.38, ALogP 4.61, HBA 4, HBD 2, PSA 66.62, QED 0.29
Compound (SMILES): CC/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2c(F)c(F)c(F)cc2n1C
InChIKey: NQSDTXKCFAYCQW-WPWMEQJKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 425.41, ALogP 5, HBA 4, HBD 2, PSA 66.62, QED 0.27
Compound (SMILES): CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2s1
InChIKey: XAZXOBJILDAGEL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 390.26, ALogP 3.92, HBA 5, HBD 2, PSA 74.58, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1nc2ccccc2[nH]1
InChIKey: QYPYMNJXDLGLRD-AWQFTUOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 373.21, ALogP 3.19, HBA 4, HBD 3, PSA 90.37, QED 0.49
Compound (SMILES): CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2n1C
InChIKey: WZPRXMVIAAVQOZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 387.24, ALogP 3.2, HBA 5, HBD 2, PSA 79.51, QED 0.54
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1cc2ccccc2[nH]1
InChIKey: GXVMSKJAQDPNIC-RGVLZGJSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 356.22, ALogP 4.08, HBA 2, HBD 2, PSA 57.25, QED 0.54
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1cc2ccccc2[nH]1
InChIKey: NMMSIHABKCUNSD-YBFXNURJSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 8615 nM (pChEMBL 5.070000171661377)
Descriptors: MW 293.33, ALogP 3.03, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Br)cc1O)c1cc2ccccc2[nH]1
InChIKey: FAYVUBWXRWAFBL-KEBDBYFISA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 372.22, ALogP 3.79, HBA 3, HBD 3, PSA 77.48, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1cc(I)ccc1O)c1cc2ccccc2[nH]1
InChIKey: VYMVGKRUAUFWDI-KEBDBYFISA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.22, ALogP 3.63, HBA 3, HBD 3, PSA 77.48, QED 0.34
Compound (SMILES): COc1ccc(Br)cc1C(=O)N/N=C(\C)c1cc2ccccc2[nH]1
InChIKey: DRWUQHCIYDZWQW-SRZZPIQSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 386.25, ALogP 4.09, HBA 3, HBD 2, PSA 66.48, QED 0.52
Compound (SMILES): CCOc1ccc(Br)cc1C(=O)N/N=C(\C)c1cc2ccccc2[nH]1
InChIKey: FASNZJCSCBVTBZ-WSDLNYQXSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.28, ALogP 4.48, HBA 3, HBD 2, PSA 66.48, QED 0.49
Compound (SMILES): CCOCOc1ccccc1C(=O)N/N=C(\C)c1cc2cc(Br)ccc2[nH]1
InChIKey: GJYBELLTVXOORM-YDZHTSKRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.3, ALogP 4.46, HBA 4, HBD 2, PSA 75.71, QED 0.25
Compound (SMILES): C#CCOc1ccccc1C(=O)N/N=C(\C)c1cc2cc(Br)ccc2[nH]1
InChIKey: VVYHAJBIMWTGLB-YDZHTSKRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 410.27, ALogP 4.1, HBA 3, HBD 2, PSA 66.48, QED 0.38
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)cc(Br)c1O)c1cc2ccccc2[nH]1
InChIKey: LEFFJZNVRKPQCS-ZVBGSRNCSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 451.12, ALogP 4.55, HBA 3, HBD 3, PSA 77.48, QED 0.4
Compound (SMILES): COc1cc(O)c(C(=O)N/N=C(\C)c2cc3ccccc3[nH]2)cc1Br
InChIKey: WOINNOXMIAGNFT-UFFVCSGVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 402.25, ALogP 3.8, HBA 4, HBD 3, PSA 86.71, QED 0.46
Compound (SMILES): CC(=NNC(=O)c1cc(I)ccc1O)c1cc2ccccc2n1C
InChIKey: JJDAIVVNGKBPAM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 433.25, ALogP 3.64, HBA 4, HBD 2, PSA 66.62, QED 0.38
Compound (SMILES): COc1cc(O)c(C(=O)NN=C(C)c2cc3ccccc3n2C)cc1Br
InChIKey: HMIICCGUWAUSCK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Staphylococcus aureus (strain MRSA252)
UniProt: Q6GG09
Assay: Inhibition of methicillin-resistant Staphylococcus aureus 252 pyruvate kinase by LDH assay
Measurement: IC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 416.28, ALogP 3.81, HBA 5, HBD 2, PSA 75.85, QED 0.5
Compound (SMILES): OCC1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: KBFXSDGXJYLEMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 3, PSA 86.3, QED 0.42
Compound (SMILES): OCC1CCN(c2ccccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: ZORCKVZAICILEF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.31, HBA 5, HBD 3, PSA 73.41, QED 0.4
Compound (SMILES): OCC1CCN(c2ncccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: XGFBQNCOZRNUGL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 3, PSA 86.3, QED 0.42
Compound (SMILES): OCC1CCN(c2cnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: OUNNTDMKBVTQFO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 3, PSA 86.3, QED 0.42
Compound (SMILES): OCC1CCN(c2ncncc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: YXXAGTZFDNFVSI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 3, PSA 99.19, QED 0.44
Compound (SMILES): OCC1CCN(c2nnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: RLJLWNLTEFLAEE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 3, PSA 99.19, QED 0.44
Compound (SMILES): OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: YTLSBLNFLAKPIK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 3, PSA 99.19, QED 0.44
Compound (SMILES): Cn1c(Nc2ccc(Oc3nccnc3N3CCC(CO)CC3)cc2)nc2ccccc21
InChIKey: INXUVXTYVWYKEQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 4.11, HBA 8, HBD 2, PSA 88.33, QED 0.48
Compound (SMILES): OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4o3)cc2)CC1
InChIKey: GSPPBEDIAJRJPI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 417.47, ALogP 4.36, HBA 8, HBD 2, PSA 96.54, QED 0.48
Compound (SMILES): OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: WLRYRZNBAXGEKR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.54, ALogP 4.83, HBA 8, HBD 2, PSA 83.4, QED 0.45
Compound (SMILES): COCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: UQNGKGCQRCJBTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.56, ALogP 5.49, HBA 8, HBD 1, PSA 72.4, QED 0.4
Compound (SMILES): CC(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: GNWKATFENPQMIQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.56, ALogP 5.22, HBA 8, HBD 2, PSA 83.4, QED 0.42
Compound (SMILES): CC(C)(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: ARBDZNDJQUKKDD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 5.61, HBA 8, HBD 2, PSA 83.4, QED 0.39
Compound (SMILES): CC(O)(C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1)C(F)(F)F
InChIKey: DXWVYUAWMGHOEQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.56, ALogP 6.15, HBA 8, HBD 2, PSA 83.4, QED 0.32
Compound (SMILES): O=C(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: LTOLUCFUWWZXSN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.52, ALogP 4.92, HBA 8, HBD 2, PSA 100.47, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)c1c(O)c(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: ZDODFLVJNKPLLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.84, ALogP 2, HBA 6, HBD 3, PSA 118.38, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2c(O)c(O)c3c(c2S(=O)(=O)N(C)C)CN(Cc2ccc(F)c(Cl)c2)C3=O)cc1
InChIKey: VQWGLYRTDQYVDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 598.07, ALogP 3.21, HBA 7, HBD 2, PSA 135.53, QED 0.4
Compound (SMILES): Cc1cc2c(c(O)c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)C2
InChIKey: HNGLYFPTQKTVFG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 321.73, ALogP 3.35, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): CCCCc1cc2c(c(O)c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)C2
InChIKey: KVIQPVBHOWUTFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 363.82, ALogP 4.39, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)C2
InChIKey: CFPANRZYKQVZPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 349.79, ALogP 4.17, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): O=C1c2c(cc(-c3ccccc3)c(O)c2O)CN1Cc1ccc(F)c(Cl)c1
InChIKey: IFZZAGRIRFOHGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 383.81, ALogP 4.71, HBA 3, HBD 2, PSA 60.77, QED 0.64
Compound (SMILES): O=C1c2c(cc(O)c(O)c2O)CN1Cc1ccc(F)c(Cl)c1
InChIKey: BXVLAASPBZGLQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.71, ALogP 2.75, HBA 4, HBD 3, PSA 81, QED 0.74
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(C)s2)c2ncn(C(C)C)c2n1
InChIKey: ILDBRYFIDOZLPN-CYBMUJFWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.51, ALogP 3.57, HBA 8, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1
InChIKey: QXGDDAJYIXAKAM-OAHLLOKOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.46, ALogP 4.22, HBA 7, HBD 3, PSA 87.89, QED 0.5
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(C)s2)c2ncn(C)c2n1
InChIKey: JCSMHYPJOXMPEO-LLVKDONJSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 = 30020 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.46, ALogP 2.53, HBA 8, HBD 3, PSA 87.89, QED 0.61
Compound (SMILES): CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21
InChIKey: DPTXJOUVBMUSGY-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human Cdk1/cyclin B activity
Measurement: EC50 = 20560 nM (pChEMBL 4.690000057220459)
Descriptors: MW 374.51, ALogP 3.4, HBA 8, HBD 3, PSA 87.89, QED 0.53
Compound (SMILES): CCCn1cnc2c(NCc3cccnc3)nc(N[C@H](CC)CO)nc21
InChIKey: AJLMBJNJQBLZGH-CQSZACIVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.45, ALogP 2.43, HBA 8, HBD 3, PSA 100.78, QED 0.54
Compound (SMILES): CCCn1cnc2c(NCC3CC3)nc(N[C@H](CC)CO)nc21
InChIKey: GSKLSOCAAZJDKH-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 318.43, ALogP 2.24, HBA 7, HBD 3, PSA 87.89, QED 0.66
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C)c2n1
InChIKey: HJIKHQHEYOSXTJ-LJQANCHMSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.5, ALogP 3.83, HBA 7, HBD 3, PSA 87.89, QED 0.42
Compound (SMILES): CC[C@H](CO)Nc1nc(NC(c2ccccc2)c2ccccc2)c2ncn(C)c2n1
InChIKey: RREBYOHOPJKCPN-GOSISDBHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.5, ALogP 3.75, HBA 7, HBD 3, PSA 87.89, QED 0.42
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCc2ccccc2)c2ncn(C)c2n1
InChIKey: FBSFQUUYFDTSST-CQSZACIVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 2.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C)c2n1
InChIKey: JZNKOXKLAMPREP-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 326.4, ALogP 2.16, HBA 7, HBD 3, PSA 87.89, QED 0.62
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccccc2)c2ncn(C)c2n1
InChIKey: DOSMNDVLJYSLSX-LLVKDONJSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.38, ALogP 2.29, HBA 7, HBD 3, PSA 87.89, QED 0.65
Compound (SMILES): CC[C@H](CO)Nc1nc(NCC2CC2)c2ncn(C)c2n1
InChIKey: LGDVPEYXOSFESE-SNVBAGLBSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 1.37, HBA 7, HBD 3, PSA 87.89, QED 0.71
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2cccnc2)c2ncn(C)c2n1
InChIKey: OAEIXFAHSCLGRA-GFCCVEGCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.39, ALogP 1.55, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CCCn1cnc2c(NCc3ccc(C(F)(F)F)cc3)nc(N[C@H](CC)CO)nc21
InChIKey: ACTHKEPLJBFNNI-OAHLLOKOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.46, ALogP 4.05, HBA 7, HBD 3, PSA 87.89, QED 0.48
Compound (SMILES): CC[C@H](CO)Nc1nc(NCC2CC2)c2ncn(C(C)C)c2n1
InChIKey: YKVSELNZSIXKMV-GFCCVEGCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.43, ALogP 2.41, HBA 7, HBD 3, PSA 87.89, QED 0.69