lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin) activity
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant CDC7/DBF4 (unknown origin)
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibitory activity against FAK
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of human muscarinic receptor M1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant CHK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  8620 nM (pChEMBL 5.064000129699707)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic receptor M2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Arg-AMC fluorogenic substrate fluorogenic substrate incubated for 60 mins
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of recombinant EEF2K (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged human recombinant SIRT2 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of Cdk7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  61150 nM (pChEMBL 4.214000225067139)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic receptor M3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin K using Z-Leu-Arg-AMC fluorogenic substrate incubated for 60 mins
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic receptor M4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (13 to 319 residues) using human p53 derived peptides as substrate incubated for 45 mins by fluorescence assay
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of human muscarinic receptor M5
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin)
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal His-tagged SIRT1 (183 to 664 residues) expressed in Escherichia coli using Ac-Arg-Leu-Ile-Lys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine receptor D1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human N-terminal His-tagged SIRT1 (183 to 664 residues) expressed in Escherichia coli using Ac-Tyr-Lys-Leu-Lys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine receptor D2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin-S using Z-Phe-Val-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His-tagged SIRT2 (56 to 356 residues) expressed in Escherichia coli using Ac-Arg-Leu-Ile-Lys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine receptor D3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His-tagged SIRT2 (56 to 356 residues) expressed in Escherichia coli using Ac-Ser-Ser-Ile-Lys(De)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine receptor D4.4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant Haspin (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human N-terminal His-tagged SIRT3 (122 to 391 residues) expressed in Escherichia coli using Ac-Arg-Leu-Ile-Lys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 82100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of human adrenergic alpha-2A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: High affinity immunoglobulin gamma Fc receptor I (SINGLE PROTEIN), Homo sapiens
UniProt: P12314
Assay: Inhibition of recombinant IGFR1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human N-terminal His-tagged SIRT3 (122 to 391 residues) expressed in Escherichia coli using Ac-Tyr-Lys-Leu-Lys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of human adrenergic alpha-2B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKK2 (unknown origin)
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of human adrenergic alpha-2C receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IR (unknown origin)
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of human adrenergic beta-1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin)
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of human adrenergic beta-2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Uncompetitive inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant measured every 2 mins for 30 mins in presence of NAD+ and ATP by FLucK549Ac based Michaelis-Menten analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of human mu opioid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant KIT (unknown origin)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human N-terminal His6-tagged/SUMO-fused SIRT2 (38 to 356 residues) expressed in Escherichia coli BL21 assessed as reduction in deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 6 mins by UV-HPLC analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of recombinant LCK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 3 mins by UV-HPLC analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of human delta opioid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of recombinant LYN (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human SIRT1 (193 to 741 residues) expressed in Escherichia coli expression system using RHKK(Ac)W-NH2 as substrate measured after 2 hrs by HPLC method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8