lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNS(=O)(=O)Cc2ccccc2)cc1
InChIKey: CEBNOQRCTYYHRQ-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Tos-Gly-Pro-Arg-AMC as substrate after 600 secs by fluorimetric method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 457.56, ALogP 0.7, HBA 5, HBD 4, PSA 145.45, QED 0.32
Compound (SMILES): C[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RXILOHGFTAPEST-UZLBHIALSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Tos-Gly-Pro-Arg-AMC as substrate after 600 secs by fluorimetric method
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 471.58, ALogP 1.09, HBA 5, HBD 4, PSA 145.45, QED 0.32
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NCCc2ccccc2)cc1
InChIKey: QOFAEGAWTHNSSP-SVBPBHIXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by isothermal titration calorimetry
Measurement: Kd = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 497.64, ALogP 3.02, HBA 4, HBD 4, PSA 111.31, QED 0.24
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl
InChIKey: XSOBNETYEYXSCD-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by isothermal titration calorimetry
Measurement: Kd = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 420.34, ALogP 3.17, HBA 3, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): O=C(O)c1cccc(CS)c1
InChIKey: ASCWVQXSKGOWHV-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 168.22, ALogP 1.81, HBA 2, HBD 2, PSA 37.3, QED 0.66
Compound (SMILES): O=C(O)c1cc(CS)ccc1-c1ccccc1
InChIKey: BITSNFAHNIBYST-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 244.31, ALogP 3.48, HBA 2, HBD 2, PSA 37.3, QED 0.81
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CS)cc1C(=O)O
InChIKey: CSXKURWTVKHVFU-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 288.32, ALogP 3.18, HBA 3, HBD 3, PSA 74.6, QED 0.76
Compound (SMILES): O=C(O)c1cccc(-c2ccc(CS)cc2C(=O)O)c1
InChIKey: JHZAARCNDQOKNX-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 288.32, ALogP 3.18, HBA 3, HBD 3, PSA 74.6, QED 0.76
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CS)cc2C(=O)O)cc1
InChIKey: SEXRFOSEOXYQLO-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 288.32, ALogP 3.18, HBA 3, HBD 3, PSA 74.6, QED 0.76
Compound (SMILES): O=C(O)c1cc(CS)ccc1OCc1ccccc1
InChIKey: FTQQEJZIHPJBRU-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 274.34, ALogP 3.39, HBA 3, HBD 2, PSA 46.53, QED 0.82
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@H](OC)C[C@H]12
InChIKey: IZODPOCIKVLNIL-BJTCBHOJSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 420.41, ALogP -1.77, HBA 11, HBD 4, PSA 153.37, QED 0.37
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@H](O)C[C@H]12
InChIKey: YTZSBJLNMIQROD-VYDXWPHLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 406.38, ALogP -2.42, HBA 11, HBD 5, PSA 164.37, QED 0.32
Compound (SMILES): c1ccc([C@@H]([C@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
InChIKey: MTYFDEYZRYWPAI-ZEQRLZLVSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel after 3 mins by high-throughput planar patch clamp assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.53, ALogP 5.44, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
InChIKey: MTYFDEYZRYWPAI-DNQXCXABSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel after 3 mins by high-throughput planar patch clamp assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.53, ALogP 5.44, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): c1ccc([C@@H]([C@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1
InChIKey: XAMJZICIEQIVJK-VXKWHMMOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel after 3 mins by high-throughput planar patch clamp assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.48, ALogP 4.66, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): c1ccc([C@H]([C@@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1
InChIKey: XAMJZICIEQIVJK-FGZHOGPDSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel after 3 mins by high-throughput planar patch clamp assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 320.48, ALogP 4.66, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN1c2ccccc2CN2CCc3ccccc3C21
InChIKey: LHJBHLMRUQBOHU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 250.34, ALogP 3.19, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): CN1c2ccc(O)cc2CN2CCc3ccccc3C21
InChIKey: YMWULAJABIPEAC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.34, ALogP 2.9, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CN1CCc3ccccc3C1N2C
InChIKey: DLDBQZCDZBCPML-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 280.37, ALogP 3.2, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CN1c2ccccc2CN2CCCc3ccccc3C21
InChIKey: IQOLLSSUUDHAOT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 264.37, ALogP 3.58, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN1c2ccc(O)cc2CN2CCCc3ccccc3C21
InChIKey: YVJVJQLKKKWOCZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 280.37, ALogP 3.29, HBA 3, HBD 1, PSA 26.71, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CN1CCCc3ccccc3C1N2C
InChIKey: YXJMJZAPADMXJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 294.4, ALogP 3.59, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCc3ccccc3C1N2C
InChIKey: ANGFZTLLFSDRHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.59, ALogP 5.64, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)CN1CCc3ccccc3C1N2C
InChIKey: CUSAPAFCNUXGJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 351.45, ALogP 3.64, HBA 4, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3ccccc3C1N2C
InChIKey: NRSCUZWEMZYPRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.56, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)CN2CCc4ccccc4C2N3C)c1
InChIKey: AOOZEYBUUVKXRR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 415.49, ALogP 4.81, HBA 5, HBD 1, PSA 54.04, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)CN1CCc3ccccc3C1N2C
InChIKey: ONMNBWIZOMLRQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 399.49, ALogP 5.11, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)CN2CCc4ccccc4C2N3C)cc1
InChIKey: UACCYHYWHFDBIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 427.55, ALogP 5.93, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CN1c2ccccc2CN2CCCC21
InChIKey: DWBAFMVPHMOVBS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 188.27, ALogP 2.06, HBA 2, HBD 0, PSA 6.48, QED 0.61
Compound (SMILES): CN1c2ccc(O)cc2CN2CCCC21
InChIKey: KOQOKGCIWMIQTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 204.27, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.7
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCC1N2C
InChIKey: CMQGYBSTIHAZAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 345.49, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)CN2CCCC2N3C)c1
InChIKey: NVDKATMGTBTTNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.42, ALogP 3.68, HBA 5, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)CN1CCCC1N2C
InChIKey: IZGIQIYGKIYHFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 337.42, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)CN2CCCC2N3C)cc1
InChIKey: YRJYPCULCAKMAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.48, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): O=C(O)c1ccccc1COc1ccc(CS)cc1C(=O)O
InChIKey: IRWYUWPZJLKXLW-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 318.35, ALogP 3.09, HBA 4, HBD 3, PSA 83.83, QED 0.71
Compound (SMILES): O=C(O)c1cccc(COc2ccc(CS)cc2C(=O)O)c1
InChIKey: VMVPZUHSSIHVFL-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 318.35, ALogP 3.09, HBA 4, HBD 3, PSA 83.83, QED 0.71
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CS)cc2C(=O)O)cc1
InChIKey: XRZKEULVAJONRI-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 318.35, ALogP 3.09, HBA 4, HBD 3, PSA 83.83, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1CCS
InChIKey: OYNMQTZKBJYUNY-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 182.24, ALogP 1.86, HBA 2, HBD 2, PSA 37.3, QED 0.7
Compound (SMILES): O=C(O)c1c(CCS)cccc1-c1ccccc1
InChIKey: UNDWZTRFKAMJSE-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 258.34, ALogP 3.52, HBA 2, HBD 2, PSA 37.3, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1-c1cccc(CCS)c1C(=O)O
InChIKey: WTMWZTZQTXUUQO-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 302.35, ALogP 3.22, HBA 3, HBD 3, PSA 74.6, QED 0.74
Compound (SMILES): O=C(O)c1cccc(-c2cccc(CCS)c2C(=O)O)c1
InChIKey: FIILSNMCZCETMG-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 302.35, ALogP 3.22, HBA 3, HBD 3, PSA 74.6, QED 0.74
Compound (SMILES): O=C(O)c1ccc(-c2cccc(CCS)c2C(=O)O)cc1
InChIKey: VWSHPCDVNPNFRR-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.35, ALogP 3.22, HBA 3, HBD 3, PSA 74.6, QED 0.74
Compound (SMILES): O=C(O)c1c(CCS)cccc1OCc1ccccc1
InChIKey: QSADSFZTQWWKBI-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 288.37, ALogP 3.44, HBA 3, HBD 2, PSA 46.53, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1COc1cccc(CCS)c1C(=O)O
InChIKey: MBCMCTMNMJCOTM-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 332.38, ALogP 3.13, HBA 4, HBD 3, PSA 83.83, QED 0.68
Compound (SMILES): O=C(O)c1cccc(COc2cccc(CCS)c2C(=O)O)c1
InChIKey: WNGSUDAZCMZXMR-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 332.38, ALogP 3.13, HBA 4, HBD 3, PSA 83.83, QED 0.68
Compound (SMILES): O=C(O)c1ccc(COc2cccc(CCS)c2C(=O)O)cc1
InChIKey: SOMMCYYRPOBUID-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.38, ALogP 3.13, HBA 4, HBD 3, PSA 83.83, QED 0.68
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: YOOQXVNSJQLHRB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.55, HBA 2, HBD 2, PSA 55.12, QED 0.9
Compound (SMILES): COC(=O)c1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: KOJXHKPXLXFXRQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 2.32, HBA 4, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(C(=O)O)c1
InChIKey: UVPAVJZQCJOXEE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 2.23, HBA 3, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): COC(=O)CCc1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: ANUBUKVFGXEICW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 298.34, ALogP 2.63, HBA 4, HBD 2, PSA 81.42, QED 0.8
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(CCC(=O)O)c1
InChIKey: RNPZEGOIMSEILR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 284.31, ALogP 2.55, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(Cl)cc1
InChIKey: NHAYLAZTTIMSEA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 246.7, ALogP 3.18, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): Cc1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: UDXZQEGBHCPPQG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 2.84, HBA 2, HBD 2, PSA 55.12, QED 0.85
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1
InChIKey: SWNCSVXYTCINOU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 280.25, ALogP 3.55, HBA 2, HBD 2, PSA 55.12, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: ZAPWXBHWJPRCJP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 3.83, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): COc1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: KRNGWCUTGJRFBE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.28, ALogP 2.54, HBA 3, HBD 2, PSA 64.35, QED 0.87
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(OCc2ccccc2)cc1
InChIKey: YDYPCGGEAHAQCM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.38, ALogP 4.11, HBA 3, HBD 2, PSA 64.35, QED 0.72
Compound (SMILES): N#Cc1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: ZKBXRAZMGYCNSL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 237.26, ALogP 2.4, HBA 3, HBD 2, PSA 78.91, QED 0.86
Compound (SMILES): COC(=O)c1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: IGQWALKIBOJQCW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 2.32, HBA 4, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(C(=O)O)cc1
InChIKey: HTTAQCWJLDYFAF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 2.23, HBA 3, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): CSc1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: GDOKWBQKKRUFJQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.35, ALogP 3.25, HBA 3, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc2ccccc2c1
InChIKey: HIWBMMBZYBZZNN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.31, ALogP 3.68, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): NC(=O)c1ccccc1NCc1ccccc1
InChIKey: DOFHLSHJNOHLFW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 2.4, HBA 2, HBD 2, PSA 55.12, QED 0.84
Compound (SMILES): CNC(=O)c1ccccc1Nc1ccccc1
InChIKey: QZVQCYVFZSHNHW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 2.79, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CN(C)C(=O)c1ccccc1Nc1ccccc1
InChIKey: VWOZJXJSFSCMMT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.31, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): NC(=O)c1ccccc1Oc1ccccc1
InChIKey: CJCOBMTYEDBBSY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 2.58, HBA 2, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): CN(c1ccccc1)c1ccccc1C(N)=O
InChIKey: VFDXCJPNOYIVGC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 226.28, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(/C=C\c2ccccc2)cc1
InChIKey: QQBRYMUXUBLRID-KHPPLWFESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP 4.7, HBA 2, HBD 2, PSA 55.12, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(/C=C/c2ccccc2)cc1
InChIKey: QQBRYMUXUBLRID-ZHACJKMWSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP 4.7, HBA 2, HBD 2, PSA 55.12, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(CCc2ccccc2)cc1
InChIKey: UKDZKTWNAUTPMO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.4, ALogP 4.31, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): CN(C(=O)c1ccc(Nc2ccccc2C(N)=O)cc1)c1ccccc1
InChIKey: YOCXBBQUCFIHLQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 3.81, HBA 3, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: XEHFPJKTGBMJDN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 3.78, HBA 3, HBD 3, PSA 84.22, QED 0.66
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: DYMVAZGQKCYFBI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 3.81, HBA 3, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: DYOKIDRFFUSPOS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 3.78, HBA 3, HBD 3, PSA 84.22, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: DATBGKOSBYBFJB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.3, ALogP 2.49, HBA 3, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): CC(C)C(=O)Nc1ccc(Nc2ccccc2C(N)=O)cc1
InChIKey: DKHHIERUUWJRNR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.36, ALogP 3.12, HBA 3, HBD 3, PSA 84.22, QED 0.79
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: CIEHEPXHQTWYBT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.42, ALogP 4.05, HBA 3, HBD 3, PSA 84.22, QED 0.77
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(NC(=O)C2CCNCC2)cc1
InChIKey: NUPFJQKBRBZDTI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.41, ALogP 2.47, HBA 4, HBD 4, PSA 96.25, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(NC(=O)c2ccccn2)cc1
InChIKey: PMWXOISVNOISMN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 3.18, HBA 4, HBD 3, PSA 97.11, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(NC(=O)c2cccnc2)cc1
InChIKey: VEYAUFPLVRLTDY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 3.18, HBA 4, HBD 3, PSA 97.11, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(NC(=O)c2ccncc2)cc1
InChIKey: LYFLPSHLEVIVCY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 3.18, HBA 4, HBD 3, PSA 97.11, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(C(=O)Nc2ccccc2)c1
InChIKey: DHNPSRBEINOEMS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 3.78, HBA 3, HBD 3, PSA 84.22, QED 0.66
Compound (SMILES): CN(C(=O)c1cccc(Nc2ccccc2C(N)=O)c1)c1ccccc1
InChIKey: IPOVTZRSZUTGDI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 3.81, HBA 3, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(C(=O)NCc2ccccc2)c1
InChIKey: OEBDSEAXBNZFKW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 3.46, HBA 3, HBD 3, PSA 84.22, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: CZWCRBJNJNANNC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 3.8, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: NMPLIHLWBQWHSV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 3.78, HBA 3, HBD 3, PSA 84.22, QED 0.66
Compound (SMILES): CN(C(=O)c1ccccc1)c1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: JHAZSTQMWVKAMV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 3.81, HBA 3, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(NC(=O)Cc2ccccc2)c1
InChIKey: AEGGHNOOIXZHAA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 3.71, HBA 3, HBD 3, PSA 84.22, QED 0.64
Compound (SMILES): CN(C(=O)Cc1ccccc1)c1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: VAUXJPGMNUGLAP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 3.73, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCC2CCCCC2)c1
InChIKey: HQNBAKFEYPLZGE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 324.42, ALogP 4.49, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CC(C)COc1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: WSQNTHCTSDEYSY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 284.36, ALogP 3.56, HBA 3, HBD 2, PSA 64.35, QED 0.85
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCc2ccccc2)c1
InChIKey: MHLDDXQNJPPKTE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 318.38, ALogP 4.11, HBA 3, HBD 2, PSA 64.35, QED 0.72
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1
InChIKey: VVRUXFPJOVUDCV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 4.15, HBA 3, HBD 2, PSA 64.35, QED 0.68
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCCc2ccccc2)c1
InChIKey: PMTZALNWHBYBOL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 346.43, ALogP 4.54, HBA 3, HBD 2, PSA 64.35, QED 0.59
Compound (SMILES): Cc1ccccc1CCOc1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: GVSZNKVRSPBGQH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.43, ALogP 4.46, HBA 3, HBD 2, PSA 64.35, QED 0.66
Compound (SMILES): Cc1cccc(CCOc2cccc(Nc3ccccc3C(N)=O)c2)c1
InChIKey: OPMMERRBAZTGHH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.43, ALogP 4.46, HBA 3, HBD 2, PSA 64.35, QED 0.66
Compound (SMILES): Cc1ccc(CCOc2cccc(Nc3ccccc3C(N)=O)c2)cc1
InChIKey: HNJNKSGGXJBIKM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.43, ALogP 4.46, HBA 3, HBD 2, PSA 64.35, QED 0.66
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2C(F)(F)F)c1
InChIKey: RSRZESOZAMAJGF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.4, ALogP 5.17, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2cccc(C(F)(F)F)c2)c1
InChIKey: NWUVDEJCOTWQPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.4, ALogP 5.17, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccc(C(F)(F)F)cc2)c1
InChIKey: FGPQOCSYDJFHFX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.4, ALogP 5.17, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2F)c1
InChIKey: UZTNVXSAJKJZTL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.39, ALogP 4.29, HBA 3, HBD 2, PSA 64.35, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2cccc(F)c2)c1
InChIKey: SAULHIDXVGCWSE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.39, ALogP 4.29, HBA 3, HBD 2, PSA 64.35, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccc(F)cc2)c1
InChIKey: QAARKCUKBZCZML-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.39, ALogP 4.29, HBA 3, HBD 2, PSA 64.35, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2Cl)c1
InChIKey: VITIKAJJWSNJMZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.85, ALogP 4.8, HBA 3, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2cccc(Cl)c2)c1
InChIKey: UGUSYOXHGNXPGX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.85, ALogP 4.8, HBA 3, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccc(Cl)cc2)c1
InChIKey: GTYCYIWKXWVOBS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.85, ALogP 4.8, HBA 3, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2Br)c1
InChIKey: PNYUJDPEJABEEX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.3, ALogP 4.91, HBA 3, HBD 2, PSA 64.35, QED 0.58