lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2ccc(-c3ccccc3)cc2)n2ncnc2n1
InChIKey: IBIQQMUEGNRMTR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 301.35, ALogP 3.84, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccc(Cc3ccccc3)cc2)n2ncnc2n1
InChIKey: UOSLCWOTMDUARE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 315.38, ALogP 3.77, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cc1cc(Nc2cccc(F)c2F)n2ncnc2n1
InChIKey: JVBOIHORQVKKRC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 261.24, ALogP 2.45, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2cc(F)ccc2F)n2ncnc2n1
InChIKey: UWZCANDFIJBWBL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.24, ALogP 2.45, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2c(F)cccc2F)n2ncnc2n1
InChIKey: CMGBUYGATBBTGB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.24, ALogP 2.45, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): C[N+]1(Cc2ccccc2)CCC(/N=C/C2C(=O)NC(=O)N(C3CCCCC3)C2=O)CC1
InChIKey: CQKHFRBCZXHKDU-PCLIKHOPSA-O
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 425.55, ALogP 2.89, HBA 4, HBD 1, PSA 78.84, QED 0.45
Compound (SMILES): CCC(=O)[O-].[Na+]
InChIKey: JXKPEJDQGNYQSM-UHFFFAOYSA-M
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: B2GV46
Assay: Agonist activity at rat GPR41 expressed in Saccharomyces cerevisiae MMY22 co-expressing chimeric Gpa1/Galpha0 by induction of FUSl-lacZ and FUS1-HIS3 reporter gene induction based pheromone response pathway coupled assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 96.06
Compound (SMILES): CCCCC(=O)[O-].[Na+]
InChIKey: LHYPLJGBYPAQAK-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 124.11
Compound (SMILES): O=C([O-])/C=C\C(=O)[O-].[Na+].[Na+]
InChIKey: MSJMDZAOKORVFC-UAIGNFCESA-L
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans Nce103
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 160.04
Compound (SMILES): O=C([O-])C[C@H](O)C(=O)[O-].[Na+].[Na+]
InChIKey: WPUMTJGUQUYPIV-JIZZDEOASA-L
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans Nce103
Measurement: Ki = 87700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 178.05
Compound (SMILES): C[C@H](O)C(=O)[O-].[Na+]
InChIKey: NGSFWBMYFKHRBD-DKWTVANSSA-M
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans Nce103
Measurement: Ki = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 112.06
Compound (SMILES): CSCC[C@H](NC(=O)N[C@@H](CC(C)C)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: MZFLNJOXJJTVEW-SQNIBIBYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.59, ALogP 1.59, HBA 5, HBD 5, PSA 133.55, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)s2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: XSKZXGROFJZYER-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 477.57, ALogP 5.09, HBA 8, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1
InChIKey: LVLHTGJPIBVDTM-ZVBGSRNCSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.11, ALogP 4.54, HBA 4, HBD 3, PSA 81.92, QED 0.39
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)N1c2cc(F)ccc2NC(=O)C1C
InChIKey: LWBHEWUBSURLSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.41, ALogP 2.21, HBA 6, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2cc(-c3cccs3)ccc2[nH]1
InChIKey: YRIDWNXYEOZNIQ-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.65, ALogP 4.22, HBA 6, HBD 4, PSA 139.2, QED 0.22
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1c[nH]c(-c2ccccc2)n1
InChIKey: XSNHDWVCWMQHHF-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 457.56, ALogP 3.01, HBA 5, HBD 4, PSA 139.2, QED 0.33
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1n[nH]c(-c2ccccc2)n1
InChIKey: KSFFSTIZKRNJJP-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.54, ALogP 2.4, HBA 6, HBD 4, PSA 152.09, QED 0.32
Compound (SMILES): Cn1nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)nc1-c1ccccc1
InChIKey: QHERGPYYNCCIJX-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 472.57, ALogP 2.41, HBA 7, HBD 3, PSA 141.23, QED 0.37
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccccc3)cc12)C(=O)O
InChIKey: QPLRROCTSCFWJD-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 482.51, ALogP 4.58, HBA 6, HBD 3, PSA 134.94, QED 0.35
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccccc3Cl)cc12)C(=O)O
InChIKey: VFDHTLCJQNLYTR-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 516.96, ALogP 5.24, HBA 6, HBD 3, PSA 134.94, QED 0.31
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccc(F)cc3)cc12)C(=O)O
InChIKey: JFCGISGLHXBESS-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate after 30 mins by fluorescence spectrometry
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 500.5, ALogP 4.72, HBA 6, HBD 3, PSA 134.94, QED 0.33
Compound (SMILES): Cc1ccc(OC(=O)Nc2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)cc1
InChIKey: OZAYVSZVQPANBZ-QHCPKHFHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.54, ALogP 4.89, HBA 6, HBD 3, PSA 134.94, QED 0.33
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1
InChIKey: IQFBVCYZPKNMIN-DHTOPLTISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1396 nM (pChEMBL 5.860000133514404)
Descriptors: MW 147.22, ALogP 1.75, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: ABNYXVRDLUPGMB-WVFFKWQOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 507.57, ALogP -3.19, HBA 9, HBD 9, PSA 240.41, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: LQAXJRBZZFROLN-ANLRRSHZSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 533.65, ALogP -1.14, HBA 8, HBD 8, PSA 220.18, QED 0.08
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: IDJJUOVOXBEYMF-BQUSMCMVSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 420.49, ALogP -1.67, HBA 7, HBD 7, PSA 191.08, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIKey: RPADRBKCRCLQJX-LROMGURASA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 713.97, ALogP 0.34, HBA 10, HBD 9, PSA 246.45, QED 0.05
Compound (SMILES): Cc1cc(Nc2ccc(F)c(F)c2F)n2ncnc2n1
InChIKey: LEDSCGQQWMMQAD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 279.23, ALogP 2.59, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): Cc1cc(Nc2cc(F)c(F)cc2F)n2ncnc2n1
InChIKey: QVZLDGQCTHYKHH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 279.23, ALogP 2.59, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): Cc1cc(Nc2c(F)cc(F)cc2F)n2ncnc2n1
InChIKey: VBQSTNKULZAPID-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.23, ALogP 2.59, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(Nc2c(F)c(F)cc(F)c2F)n2ncnc2n1
InChIKey: KAGCULZRDUQOKH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.21, ALogP 2.73, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): Cc1cc(Nc2c(F)c(F)c(F)c(F)c2F)n2ncnc2n1
InChIKey: MNPLQDIAHGJXQU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.2, ALogP 2.87, HBA 5, HBD 1, PSA 55.11, QED 0.45
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3ncnn23)c(F)c1
InChIKey: JEWMXNNMGOSBMK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 257.27, ALogP 2.62, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(F)c(F)c2)n2ncnc2n1
InChIKey: IWHPAJSANSXQPG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 261.24, ALogP 2.45, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(=N)NC(=O)NC)NC(C)=O)C(=O)O
InChIKey: RPCAFFCBAGRPKK-ACRUOGEOSA-N
Target: Chitinase A (SINGLE PROTEIN), Serratia marcescens
UniProt: P07254
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 589.65, ALogP -0.52, HBA 8, HBD 7, PSA 219.12, QED 0.04
Compound (SMILES): C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(=N)NC(=O)NC)NC(=O)[C@@H](C)NC(C)=O)C(=O)O
InChIKey: VBZZFLKJINORQB-PVSGBFIBSA-N
Target: Chitinase A (SINGLE PROTEIN), Serratia marcescens
UniProt: P07254
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 660.73, ALogP -1.01, HBA 9, HBD 8, PSA 248.22, QED 0.03
Compound (SMILES): C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(=N)NC(=O)NC)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O
InChIKey: DEFUEKKIKFDTMP-DKEXWMQESA-N
Target: Chitinase A (SINGLE PROTEIN), Serratia marcescens
UniProt: P07254
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 775.82, ALogP -2.05, HBA 11, HBD 10, PSA 314.62, QED 0.02
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NXHZAKRRBAPHDQ-HOTGVXAUSA-N
Target: Chitinase A (SINGLE PROTEIN), Serratia marcescens
UniProt: P07254
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 434.5, ALogP -0.12, HBA 5, HBD 6, PSA 163.72, QED 0.17
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DDYKTARSFHNXGN-JLSDUUJJSA-N
Target: Chitinase A (SINGLE PROTEIN), Serratia marcescens
UniProt: P07254
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.58, ALogP -0.62, HBA 6, HBD 7, PSA 192.82, QED 0.11
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GKSFDRGOODPVEK-TTYHFUOFSA-N
Target: Chitinase A (SINGLE PROTEIN), Serratia marcescens
UniProt: P07254
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 620.66, ALogP -1.66, HBA 8, HBD 9, PSA 259.22, QED 0.06
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)O
InChIKey: JMXTWRTVULDBBQ-ZETCQYMHSA-N
Target: Chitinase A (SINGLE PROTEIN), Serratia marcescens
UniProt: P07254
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 273.29, ALogP -1.19, HBA 4, HBD 6, PSA 143.41, QED 0.2
Compound (SMILES): CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
InChIKey: NVUAKKWTWHVSEV-NSHDSACASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 352.41, ALogP 1.04, HBA 5, HBD 0, PSA 83.99, QED 0.74
Compound (SMILES): CCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
InChIKey: FXRYYTKWISSZGE-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 366.44, ALogP 1.43, HBA 5, HBD 0, PSA 83.99, QED 0.71
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
InChIKey: BRCVHXRLGOWCTD-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.47, ALogP 1.82, HBA 5, HBD 0, PSA 83.99, QED 0.67
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCl
InChIKey: WTXXKEPFHMWDDX-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.88, ALogP 1.64, HBA 5, HBD 0, PSA 83.99, QED 0.51
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2c(C(=O)c3ccccc3)cccc12
InChIKey: KDCLRVJGUDZHRK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.67, ALogP 7.69, HBA 5, HBD 1, PSA 77.76, QED 0.13
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(Cc3ccccc3)ccc12
InChIKey: SCMAGMDUOPURTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.68, ALogP 8.05, HBA 4, HBD 1, PSA 60.69, QED 0.16
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)C1C
InChIKey: UNCFZSKBUGYPEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.87, ALogP 2.72, HBA 6, HBD 1, PSA 92.78, QED 0.8
Compound (SMILES): NS(=O)(=O)NCCCCCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: FURLAGKXPNAXQK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 2.1, HBA 5, HBD 3, PSA 114.18, QED 0.59
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(N)=O)cc12)C(=O)O
InChIKey: OUNOAPVJMCBRTF-INIZCTEOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 405.43, ALogP 2.46, HBA 5, HBD 4, PSA 151.73, QED 0.49
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)NC3CCCC3)cc12)C(=O)O
InChIKey: LDOSBGUASYKJNO-NRFANRHFSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.55, ALogP 4.04, HBA 5, HBD 4, PSA 137.74, QED 0.41
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Nc3ccsc3)cc12)C(=O)O
InChIKey: HUDBGKUNLWLMCD-FQEVSTJZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 487.56, ALogP 4.68, HBA 6, HBD 4, PSA 137.74, QED 0.3
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)NCCc3cccs3)cc12)C(=O)O
InChIKey: LIBJLMBRYDKFLR-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 515.61, ALogP 4.4, HBA 6, HBD 4, PSA 137.74, QED 0.26
Compound (SMILES): COc1ccccc1Sc1ccccc1/C=N/NC(N)=O
InChIKey: IIOJKNJSBJPBLY-LICLKQGHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 301.37, ALogP 2.85, HBA 4, HBD 2, PSA 76.71, QED 0.66
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1ccccc1
InChIKey: IQFBVCYZPKNMIN-IYPAPVHQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3092 nM (pChEMBL 5.510000228881836)
Descriptors: MW 147.22, ALogP 1.75, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): Cl.NCC1CC1c1ccccc1
InChIKey: IQFBVCYZPKNMIN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compound was evaluated for inhibition of Microbial tyramine oxidase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 147.22, ALogP 1.75, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): Cl.NC[C@H]1C[C@H]1c1ccccc1
InChIKey: IQFBVCYZPKNMIN-UXQCFNEQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 147.22, ALogP 1.75, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CNC[C@H]1C[C@@H]1c1ccccc1
InChIKey: MSKJTQHAEVRFRN-GHMZBOCLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.25, ALogP 2.01, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(C)NC[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZQEPDMZYCDQAFT-CHWSQXEVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3416 nM (pChEMBL 5.46999979019165)
Descriptors: MW 189.3, ALogP 2.79, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: MCBSQMCGSGMJHA-CVEARBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 321.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 223.32, ALogP 3.33, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): c1ccc(CNC[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: SALPHQZNPUYVCF-IAGOWNOFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5697 nM (pChEMBL 5.239999771118164)
Descriptors: MW 237.35, ALogP 3.58, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc2ccccc2c1
InChIKey: PBTDVXHOWNSDHQ-DTPOWOMPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 197.28, ALogP 2.9, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LYLDBRLNZBAPEA-CMOCDZPBSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 582.77, ALogP 0.1, HBA 8, HBD 8, PSA 217.35, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: KQUAXJTZGNPCTK-TUFLPTIASA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 576.83, ALogP 0.89, HBA 8, HBD 7, PSA 188.67, QED 0.08
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: LKJCDGCUKQORAK-ULQDDVLXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 445.63, ALogP 0.65, HBA 6, HBD 6, PSA 159.57, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(=O)O
InChIKey: FAIHJAIXQOOBQL-WVCLFEAZSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 670.79, ALogP -1.69, HBA 10, HBD 10, PSA 277.96, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)O
InChIKey: MIFGOCCUECRGNU-VOPUTLDGSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 633.81, ALogP -2.01, HBA 10, HBD 10, PSA 258.23, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)O
InChIKey: LOGWZWZIZSFBSK-VWTBICAHSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 632.78, ALogP -1, HBA 9, HBD 9, PSA 249.28, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)O
InChIKey: UTCPPMGVCOZLCQ-DLMUZHHOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 638.77, ALogP -2.95, HBA 11, HBD 10, PSA 269.51, QED 0.04
Compound (SMILES): Cc1cc(Nc2cc(F)cc(F)c2)n2ncnc2n1
InChIKey: WAKQNDUJSUOISZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 261.24, ALogP 2.45, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n2ncnc2n1
InChIKey: YKLOXZMEVISSJN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.25, ALogP 4.21, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccc(F)c(C)c2)n2ncnc2n1
InChIKey: XJVOUIFYVKYJOG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 257.27, ALogP 2.62, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)n2ncnc2n1
InChIKey: ITPXNGJRJDEAPQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.7, ALogP 3.85, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(Br)c(C(F)(F)F)c2)n2ncnc2n1
InChIKey: VLYCMPJFSZJSPX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.15, ALogP 3.96, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccc(C)c(C(F)(F)F)c2)n2ncnc2n1
InChIKey: ZEPMPJCWXKPMQM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.28, ALogP 3.5, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)O
InChIKey: NCJDTPAQHOTYSV-APPZFPTMSA-N
Target: Chitinase A (SINGLE PROTEIN), Serratia marcescens
UniProt: P07254
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 344.37, ALogP -1.69, HBA 5, HBD 7, PSA 172.51, QED 0.16
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O
InChIKey: ABYZFXCZXNIHDL-MIMYLULJSA-N
Target: Chitinase A (SINGLE PROTEIN), Serratia marcescens
UniProt: P07254
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiA
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 459.46, ALogP -2.73, HBA 7, HBD 9, PSA 238.91, QED 0.08
Compound (SMILES): O=c1c(Cc2ccc(-c3ccccc3)cc2)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: AMBSKUOANQGADA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 1 expressed in Escherichia coli TB1
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 420.46, ALogP 6.13, HBA 4, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCO
InChIKey: BVPRPKGQOIQLMI-LBPRGKRZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 382.44, ALogP 0.4, HBA 6, HBD 1, PSA 104.22, QED 0.68
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOS(C)(=O)=O
InChIKey: IVNMNOZULIYBTB-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 460.53, ALogP 0.38, HBA 8, HBD 0, PSA 127.36, QED 0.29
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(=O)O
InChIKey: VCJHWYAJYQWNJL-NSHDSACASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 396.42, ALogP 0.49, HBA 6, HBD 1, PSA 121.29, QED 0.67
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCO
InChIKey: SIHWSNWMVORLAP-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.47, ALogP 0.79, HBA 6, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCOS(=O)(=O)c1ccc(C)cc1
InChIKey: JFFCVWIPXCEUGT-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 550.66, ALogP 2.51, HBA 8, HBD 0, PSA 127.36, QED 0.24
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(C)=O)ccc12
InChIKey: SWQBIHVDQPNCHW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 6.66, HBA 5, HBD 1, PSA 77.76, QED 0.19
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccncc3)ccc12
InChIKey: ASRAVNHIRAGAPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.66, ALogP 7.08, HBA 6, HBD 1, PSA 90.65, QED 0.13
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccoc3)ccc12
InChIKey: PJYNONFDCUUQAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 539.63, ALogP 7.28, HBA 6, HBD 1, PSA 90.9, QED 0.13
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccc(F)cc3)ccc12
InChIKey: SCLNIDPRJOOLIA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.66, ALogP 7.83, HBA 5, HBD 1, PSA 77.76, QED 0.12
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)ccc2cc(C(=O)c3ccc(OC)cc3)ccc12
InChIKey: WOWBRDLZQYZSSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 579.69, ALogP 7.7, HBA 6, HBD 1, PSA 86.99, QED 0.11
Compound (SMILES): CCCc1cc(C(=O)c2ccc3ccccc3c2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
InChIKey: VQGNVKUGPFRTCG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 549.67, ALogP 7.69, HBA 5, HBD 1, PSA 77.76, QED 0.13
Compound (SMILES): CCCc1cc(C(=O)c2ccc3ccccc3c2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21
InChIKey: GPTWEMFMXWCRLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 549.67, ALogP 7.69, HBA 5, HBD 1, PSA 77.76, QED 0.13
Compound (SMILES): CCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
InChIKey: JBBZQIJFWIZEKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 575.71, ALogP 8.2, HBA 5, HBD 1, PSA 77.76, QED 0.11
Compound (SMILES): CCCc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21
InChIKey: WYIDWASMEIZPJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 575.71, ALogP 8.2, HBA 5, HBD 1, PSA 77.76, QED 0.11
Compound (SMILES): CCCc1cc(C(=O)c2ccccc2)ccc1OCCCn1ccc2cc(OC(C)(C)C(=O)O)ccc21
InChIKey: YUURYKACPBNBBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transactivation assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 499.61, ALogP 6.54, HBA 5, HBD 1, PSA 77.76, QED 0.18
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(-c2ccccc2)cc1
InChIKey: MCVUTQRJNVPFIL-FOKLQQMPSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 490.15, ALogP 5.05, HBA 4, HBD 3, PSA 81.92, QED 0.35
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: XUIQHQAYNMKXCZ-YSURURNPSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Activation of at N-terminal GST-tagged SIRT2 (34 to 356 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 502.16, ALogP 4.96, HBA 4, HBD 3, PSA 81.92, QED 0.27
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1Cc2ccccc2C1
InChIKey: VWKRRCNHGXGMJQ-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 312.37, ALogP 0.76, HBA 4, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1Cc2ccccc2C1
InChIKey: IHHYZDAZOXJYIO-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 326.4, ALogP 1.15, HBA 4, HBD 1, PSA 90.43, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCC(=O)N1Cc2ccccc2C1
InChIKey: DHJQGELJULZCPM-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.43, ALogP 1.54, HBA 4, HBD 1, PSA 90.43, QED 0.88
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(NC)cc(NCc3ccc(S(N)(=O)=O)cc3)n2)nc1C
InChIKey: VMALAVRJTWYJIQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 477.57, ALogP 2.46, HBA 11, HBD 4, PSA 161.22, QED 0.34
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(N3CCNCC3)n2)nc1C
InChIKey: OYOXEFYKLWUXHK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 532.65, ALogP 1.83, HBA 12, HBD 4, PSA 164.46, QED 0.3
Compound (SMILES): COC(=O)Nc1ccc2c(c1)oc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: SKLOAVPDSDQCQV-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.44, ALogP 3.15, HBA 6, HBD 3, PSA 134.94, QED 0.56
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)OCCF)ccc12)C(=O)O
InChIKey: YTHUQFQHXZIQRV-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.46, ALogP 3.49, HBA 6, HBD 3, PSA 134.94, QED 0.48
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)Oc3ccc(F)cc3)ccc12)C(=O)O
InChIKey: RJKVRZJNTANTQB-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 500.5, ALogP 4.72, HBA 6, HBD 3, PSA 134.94, QED 0.33
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: QGWDYPREORDRIT-LPXJIFNVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-3H]-cortisol to cortisone by scintillation counting
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.68, ALogP 6.62, HBA 3, HBD 1, PSA 71.44, QED 0.47
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1F
InChIKey: RJCJFIHQNXKYNT-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1Cl
InChIKey: OAHBKIWUFOWQEL-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 181.67, ALogP 2.4, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1Br
InChIKey: SYDKDXKLTMXNAA-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 226.12, ALogP 2.51, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1ccccc1Br
InChIKey: SYDKDXKLTMXNAA-DKXTVVGFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 226.12, ALogP 2.51, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): Cl.NCC1CC1c1ccccc1Br
InChIKey: SYDKDXKLTMXNAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 226.12, ALogP 2.51, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): Cc1ccccc1[C@H]1C[C@@H]1CN.Cl
InChIKey: UHSZVUMRRQOIGH-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 161.25, ALogP 2.06, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1C(F)(F)F
InChIKey: QDPCUEJRHIBPPU-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 215.22, ALogP 2.77, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): COc1ccccc1[C@H]1C[C@@H]1CN.Cl
InChIKey: XGOIYCUUVHIMKE-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2166 nM (pChEMBL 5.659999847412109)
Descriptors: MW 177.25, ALogP 1.76, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccccc1O
InChIKey: MCWUEFGUKMGICK-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 163.22, ALogP 1.45, HBA 2, HBD 2, PSA 46.25, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(=O)O
InChIKey: LQVHPBFFRXYCPR-UPUZMWPMSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 683.88, ALogP -1.03, HBA 10, HBD 10, PSA 266.68, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)O
InChIKey: RFGDHAXLRSQZOX-HVTWWXFQSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 650.82, ALogP -1.29, HBA 10, HBD 9, PSA 249.28, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)O
InChIKey: SDYIIZWOQDHGBN-XADVTCSCSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 604.73, ALogP -1.63, HBA 9, HBD 9, PSA 249.28, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)O
InChIKey: VRNNNMSLZPHMIG-CAGQPZPRSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 576.72, ALogP -2.12, HBA 9, HBD 9, PSA 232.21, QED 0.06