lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12
InChIKey: FIKHJLBGJKASJJ-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 448.5, ALogP 3.93, HBA 6, HBD 3, PSA 134.94, QED 0.5
Compound (SMILES): Nc1ncnc2ncn(CC(O)CO)c12
InChIKey: XYJGQIGHFQBRNV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.21, ALogP -1.24, HBA 7, HBD 3, PSA 110.08, QED 0.58
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CC(O)CO
InChIKey: XXTHNUCUAMMCPB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.11, ALogP -0.48, HBA 7, HBD 3, PSA 110.08, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2CCc1ccccc1
InChIKey: MALQBKDZBRRFOM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 239.28, ALogP 1.65, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CCc1ccccc1
InChIKey: LQIMXMMBTNEKMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 318.18, ALogP 2.41, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): COc1ccc2sc(Sc3ncc([N+](=O)[O-])s3)nc2c1
InChIKey: KRITXSPWHPOPCO-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.4, ALogP 3.82, HBA 8, HBD 0, PSA 78.15, QED 0.54
Compound (SMILES): Cc1cc(Nc2cccc(F)c2)n2ncnc2n1
InChIKey: GTSBAPJTXCZABL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 243.25, ALogP 2.32, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2ncnc2n1
InChIKey: JAHTUKQLGZAZIX-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 259.7, ALogP 2.83, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIKey: IPCVEOIOJGVJOY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.93, ALogP 4.38, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccccc1Sc1ccccc1
InChIKey: ZZUOERDVYIHZSM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 4.42, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3ccccc3Sc3ccccc3)CC2=O)cc1
InChIKey: MOQRRTTUQUZKAU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.52, ALogP 5.14, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: FSKNGWLAOITBFM-PMPSAXMXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 425.56, ALogP -0.15, HBA 6, HBD 7, PSA 159.57, QED 0.17
Compound (SMILES): NCCC[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: NKUPSOXHMDHFEL-ILXRZTDVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 411.53, ALogP -0.54, HBA 6, HBD 7, PSA 159.57, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: BMVYIGADXJJKEG-UKMLZYKCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 410.54, ALogP 0.77, HBA 5, HBD 6, PSA 133.55, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: OIWXQADGSMPYNK-ILXRZTDVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 396.51, ALogP 0.38, HBA 5, HBD 6, PSA 133.55, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: NSNLRAKUIBYWMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 521.61, ALogP 5.74, HBA 8, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1
InChIKey: AAAHTCZONLHYSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 512.62, ALogP 6.1, HBA 8, HBD 4, PSA 122.03, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)s2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: HYGZPVUYBNKBRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type c-Abl by liquid scintillation counting
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 526.65, ALogP 6.41, HBA 8, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1
InChIKey: CJXZQDNBKDLDLD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.48, ALogP 4.32, HBA 7, HBD 4, PSA 116.24, QED 0.27
Compound (SMILES): CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O
InChIKey: AVCPRTNVVRPELB-YRUZYCQGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 using biotinylated GSKalpha peptide (SGRARTSSFA) as a substrate after 1 hr
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 328.32, ALogP 1.95, HBA 6, HBD 1, PSA 89.9, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNS(N)(=O)=O)C(=O)Nc3nc(-c4ccccc4)cs3)c2c1
InChIKey: UMWRGESNBMPCQC-QHCPKHFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 584.72, ALogP 3.24, HBA 7, HBD 5, PSA 168.3, QED 0.15
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2ccccc2)cs1
InChIKey: CLBVTZPSHAVOGL-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.61, ALogP 3.74, HBA 6, HBD 3, PSA 123.41, QED 0.37
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1csc(-c2ccccc2)n1
InChIKey: KYMADELXCHTVCR-IBGZPJMESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 474.61, ALogP 3.74, HBA 6, HBD 3, PSA 123.41, QED 0.37
Compound (SMILES): COc1ccc(-c2nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)cc1
InChIKey: GTGNAUXPRWWJOU-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 504.63, ALogP 3.75, HBA 7, HBD 3, PSA 132.64, QED 0.32
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NC(=O)Oc4ccccc4)ccc3c2c1)C(=O)O
InChIKey: YSRLIHTZJHEXLM-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.51, ALogP 4.58, HBA 6, HBD 3, PSA 134.94, QED 0.35
Compound (SMILES): COC(=O)Nc1cc2oc3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3c2cc1Br
InChIKey: HFUOQSPXLWRCGA-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 25446 nM (pChEMBL 4.590000152587891)
Descriptors: MW 499.34, ALogP 3.91, HBA 6, HBD 3, PSA 134.94, QED 0.47
Compound (SMILES): COC(=O)Nc1cc2oc3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3c2cc1Br
InChIKey: HFUOQSPXLWRCGA-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 499.34, ALogP 3.91, HBA 6, HBD 3, PSA 134.94, QED 0.47
Compound (SMILES): COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: MKAIHDAGQJQAHA-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63341
Assay: Inhibition of rat MMP12
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 420.44, ALogP 3.15, HBA 6, HBD 3, PSA 134.94, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1
InChIKey: FHSFUCNKKOYZKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.28, ALogP 3.8, HBA 7, HBD 0, PSA 112.31, QED 0.53
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2ncnc2n1
InChIKey: AEPOWULWMUVCMK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 259.7, ALogP 2.83, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(Br)cc2)n2ncnc2n1
InChIKey: VSCXKFCALANVFG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 304.15, ALogP 2.94, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ncnc2n1
InChIKey: LRHHXKBKRNNFRV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 293.25, ALogP 3.2, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccc(OC(F)(F)F)cc2)n2ncnc2n1
InChIKey: OFXYINZFIUTUGW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 309.25, ALogP 3.07, HBA 6, HBD 1, PSA 64.34, QED 0.81
Compound (SMILES): CC1CCCCC12NC(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)C2=O
InChIKey: HAWMHBRUYTWVQD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 4.28, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1Sc1ccccc1
InChIKey: RPDBVGNMQOCIMG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.54, ALogP 4.14, HBA 4, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): C[N+]1(C)CCCC2c3ccccc3Sc3ccc(Cl)cc3C21
InChIKey: VGLYOFIVLPBODU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 330.9, ALogP 5.5, HBA 1, HBD 0, PSA 0, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)NO)cc2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: PPWZJWBTTSZJNT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.5, ALogP 4.63, HBA 7, HBD 4, PSA 116.24, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1)NO
InChIKey: DVPOFWNODQBJNT-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.52, ALogP 4.72, HBA 7, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1)NO
InChIKey: IKGFSNOPTDDJGY-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.54, ALogP 4.78, HBA 8, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): O=C1C[C@H]2O[C@H](c3ccsc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1
InChIKey: RKONLXIJXZSIBR-DPMMWBKBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 352.37, ALogP 2.88, HBA 6, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O
InChIKey: CLQWEHDPSOGFQR-FJHWUWLYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (unknown origin) using serine/threonine 01 peptide as substrate after 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 1.47, HBA 5, HBD 0, PSA 69.67, QED 0.67
Compound (SMILES): CN(C)CCOc1ccc(-c2nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)cc1
InChIKey: WSHXYMCKBJYERL-QHCPKHFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 561.73, ALogP 3.68, HBA 8, HBD 3, PSA 135.88, QED 0.24
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nnc(-c2ccccc2)o1
InChIKey: XPKVJBKTCMZMQX-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 459.53, ALogP 2.67, HBA 7, HBD 3, PSA 149.44, QED 0.37
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2ccc(F)cc2)no1
InChIKey: ZZKYLPQNVRGUTG-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 477.52, ALogP 2.81, HBA 7, HBD 3, PSA 149.44, QED 0.36
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: DZSSEYYBKOEZBO-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.52, ALogP 2.49, HBA 5, HBD 4, PSA 139.2, QED 0.37
Compound (SMILES): CCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: HANNJPXOWYFOHG-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.47, ALogP 3.54, HBA 6, HBD 3, PSA 134.94, QED 0.52
Compound (SMILES): CCCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: WDMMHRSZAREYDM-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.5, ALogP 3.93, HBA 6, HBD 3, PSA 134.94, QED 0.47
Compound (SMILES): CC(C)COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: VYAMAYOVUONCDB-FQEVSTJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.52, ALogP 4.18, HBA 6, HBD 3, PSA 134.94, QED 0.46
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)OCCF)cc12)C(=O)O
InChIKey: YTIQSKPYJKROHS-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 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): c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
InChIKey: AFZSMODLJJCVPP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.5, ALogP 5.71, HBA 6, HBD 0, PSA 25.78, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2nc3ccccc3s2)s1
InChIKey: UHBFMJAKLZGVDS-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.37, ALogP 3.81, HBA 7, HBD 0, PSA 68.92, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VNECKQOAIYIWKC-QMBHAVLVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 0.853 nM (pChEMBL 9.069999694824219)
Descriptors: MW 831.03, ALogP -0.84, HBA 10, HBD 13, PSA 330.07, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HLSORHLOWZGVQE-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 843, ALogP 0.25, HBA 10, HBD 12, PSA 366.8, QED 0.02
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@](C)(N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FYTRFSIZPLTNQE-UENKEETCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 7.76 nM (pChEMBL 8.109999656677246)
Descriptors: MW 831.03, ALogP -0.71, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: BVQWEDRTMLKCQT-NFQCZGGMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 801.99, ALogP -0.04, HBA 9, HBD 12, PSA 318.04, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: CAKYHKUSXYIHGR-CCWZFZQHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 6.21 nM (pChEMBL 8.210000038146973)
Descriptors: MW 803.02, ALogP 0.15, HBA 10, HBD 11, PSA 308.18, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: FBNAXOAHMCSGDO-AEYHRTIPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 845.06, ALogP 0.33, HBA 10, HBD 11, PSA 311.26, QED 0.04
Compound (SMILES): CN[C@@H](CCCCN)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: UXEUYPRXIGVTPE-CPCHQZNXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 817.05, ALogP 0.41, HBA 10, HBD 11, PSA 294.19, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](CCCCN)N=[N+]=[N-])C(C)(C)C)C(=O)O
InChIKey: ILZIUWFCRPDRRN-CCWZFZQHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 829.02, ALogP 1.5, HBA 10, HBD 10, PSA 330.92, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@](C)(N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: JIPYFXRTYYKYQC-IFSYWJDZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 817.05, ALogP 0.54, HBA 10, HBD 11, PSA 308.18, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCCN)C(C)(C)C)C(=O)O
InChIKey: QHDBAMWKJVJQNM-WRPDIKACSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 788, ALogP 1.21, HBA 9, HBD 10, PSA 282.16, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)C)C(=O)O
InChIKey: XLKITLSPUFSZOG-QGYPRGEPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 812.03, ALogP 0.54, HBA 9, HBD 11, PSA 303.74, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: JISNAPFUUFMEMB-SKYWUHBASA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 854.07, ALogP 0.71, HBA 9, HBD 11, PSA 306.82, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)N=[N+]=[N-])C(C)(C)C)C(=O)O
InChIKey: KIUIXEPJBSCRHW-VRBLGLBQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 838.03, ALogP 1.89, HBA 9, HBD 10, PSA 326.48, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@](C)(N)CCCNC(=N)N)C(C)(C)C)C(=O)O
InChIKey: JXDSCONJEYWPAP-BWAPBSQOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 826.06, ALogP 0.93, HBA 9, HBD 11, PSA 303.74, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CCCCNC(=N)N)C(C)(C)C)C(=O)O
InChIKey: JUKCEHHNUBUMOG-VDYFTJCESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 in human HT-29 cells assessed as increase in intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 797.02, ALogP 1.6, HBA 8, HBD 10, PSA 277.72, 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](N)CO)[C@@H](C)O)C(=O)O
InChIKey: WRIWTGWVHVWDCH-ZDFNIJFBSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 620.73, ALogP -2.66, HBA 10, HBD 10, PSA 269.51, QED 0.05
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 brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans Nce103
Measurement: Ki = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 96.06
Compound (SMILES): CCCCC(=O)[O-].[Na+]
InChIKey: LHYPLJGBYPAQAK-UHFFFAOYSA-M
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans Nce103
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 124.11
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 = 30199.52 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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.57, ALogP 5.09, HBA 8, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2cc(-c3cccs3)ccc2[nH]1
InChIKey: YRIDWNXYEOZNIQ-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant His-tagged HDAC6 expressed in baculovirus
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate after 30 mins by fluorescence spectrometry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 100 nM (pChEMBL 7)
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 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 = 37 nM (pChEMBL 7.429999828338623)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 83400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 533.65, ALogP -1.14, HBA 8, HBD 8, PSA 220.18, 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](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
InChIKey: RPADRBKCRCLQJX-LROMGURASA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human recombinant SIRT6 assessed as 7-amino-4-methylcoumarin labelled Arg-His-Lys-Lys(epsilon-acetyl) substrate deacetylation after 90 mins by Fluor-de-Lys assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 713.97, ALogP 0.34, HBA 10, HBD 9, PSA 246.45, QED 0.05
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 B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiB
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiB
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
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 B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiB
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiB
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
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 B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiB
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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 B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiB
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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 C1 (SINGLE PROTEIN), Serratia marcescens
UniProt: Q700B8
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 319 nM (pChEMBL 6.5)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor by cell based transactivation assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma 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): NS(=O)(=O)NCCCCCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: FURLAGKXPNAXQK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant N-terminal histidine-tagged HDAC6 expressed in baculovirus by fluorimetry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 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): Cl.NC[C@@H]1C[C@H]1c1ccccc1
InChIKey: IQFBVCYZPKNMIN-IYPAPVHQSA-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 = 909 nM (pChEMBL 6.039999961853027)
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: 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 = 1399 nM (pChEMBL 5.849999904632568)
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 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 = 3019 nM (pChEMBL 5.519999980926514)
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 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 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 161.25, ALogP 2.01, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: MCBSQMCGSGMJHA-CVEARBPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using beetle luciferin derived luminogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 223.32, ALogP 3.33, 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 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 = 2902 nM (pChEMBL 5.539999961853027)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 576.83, ALogP 0.89, HBA 8, HBD 7, PSA 188.67, QED 0.08
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 633.81, ALogP -2.01, HBA 10, HBD 10, PSA 258.23, 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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 preincubated for 5 mins before addition of substrate measured after 3 hrs by fluorescence-based assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 638.77, ALogP -2.95, HBA 11, HBD 10, PSA 269.51, QED 0.04
Compound (SMILES): Cc1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)n2ncnc2n1
InChIKey: ITPXNGJRJDEAPQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 307.28, ALogP 3.5, HBA 5, HBD 1, PSA 55.11, QED 0.79