lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(CN(Cc2ccccc2)CC(O)c2cccs2)cn1
InChIKey: VZHZINCKBNHBBH-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.46, ALogP 3.58, HBA 5, HBD 1, PSA 49.25, QED 0.71
Compound (SMILES): CC(C)c1noc(CCC(=O)NC(C)c2nnc3n2CCCCC3)n1
InChIKey: ATQULQYRHOCXOJ-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 346.44, ALogP 2.32, HBA 7, HBD 1, PSA 98.73, QED 0.86
Compound (SMILES): CC(CNC(=O)c1ccc(Cl)cc1I)N1CCCC1
InChIKey: RTQGLPFYIACGAW-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 392.67, ALogP 3.16, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1cnn(CC2CCCN2CC(=O)N(C)CCC#N)c1
InChIKey: BMURTWHAFFUNOH-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 289.38, ALogP 1.03, HBA 5, HBD 0, PSA 65.16, QED 0.78
Compound (SMILES): Cc1cnn(CC2CCCN2CC(=O)N(C)Cc2ccc(C)o2)c1
InChIKey: GUKQVWNGFWPRPM-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.43, ALogP 2.22, HBA 5, HBD 0, PSA 54.51, QED 0.81
Compound (SMILES): CC(=O)NCCc1ccc(S(=O)(=O)N(CC(C)C)C(C)C)s1
InChIKey: PKONGTDDSDDVCJ-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 346.52, ALogP 2.48, HBA 4, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): Cc1cnc(CNc2c(F)cccc2-n2cccn2)o1
InChIKey: RRHDGDGFMCENBN-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 272.28, ALogP 2.92, HBA 5, HBD 1, PSA 55.88, QED 0.79
Compound (SMILES): O=C(CN1CCc2ccccc21)Nc1ccc(OC(F)F)cc1
InChIKey: AIOWELNXRVLYFP-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 318.32, ALogP 3.29, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cc1cc(NC(=O)NCCc2ccsc2)n(C)n1
InChIKey: NWJGMNYVOCZNDG-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 264.35, ALogP 2.15, HBA 4, HBD 2, PSA 58.95, QED 0.89
Compound (SMILES): Cc1cc(CN(C)C(=O)NC(C)c2nncn2C)no1
InChIKey: UVAJLMWIOAQJSR-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 278.32, ALogP 1.01, HBA 6, HBD 1, PSA 89.08, QED 0.9
Compound (SMILES): COCCN(Cc1ccc(F)cc1Cl)C(=O)c1ccc(=O)[nH]n1
InChIKey: XVVDYMHFIDDHFE-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.75, ALogP 1.85, HBA 4, HBD 1, PSA 75.29, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)CN2CCc3nn(C)c(=O)cc3C2)on1
InChIKey: FFWWPAQTONEGSR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 71228.13 nM (pChEMBL 4.150000095367432)
Descriptors: MW 303.32, ALogP 0.07, HBA 7, HBD 1, PSA 93.26, QED 0.86
Compound (SMILES): Cn1nc2c(cc1=O)CN(CC(=O)Nc1ccc(Cl)cn1)CC2
InChIKey: MPSXXDYGZWVARF-UHFFFAOYSA-N
Target: Aspartate--tRNA(Asp/Asn) ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFW3
Assay: Assay for Asp RNA synthetase-1  from  Mycobacterium tuberculosis
Measurement: IC50 = 89977.78 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.78, ALogP 0.83, HBA 6, HBD 1, PSA 80.12, QED 0.9
Compound (SMILES): Cc1cc(CN2CCc3nn(C)c(=O)cc3C2)on1
InChIKey: HZYBSOJGQDVCEO-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.3, ALogP 0.64, HBA 6, HBD 0, PSA 64.16, QED 0.79
Compound (SMILES): CC(NC(=O)C1=NN(C)C(=O)CC1)c1ccc(Cl)cc1Cl
InChIKey: ISTJLUTUQCAUQZ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.2, ALogP 2.78, HBA 3, HBD 1, PSA 61.77, QED 0.93
Compound (SMILES): Cn1nc2c(cc1=O)CN(CCc1nc3ccccc3c(=O)[nH]1)CC2
InChIKey: MOIWXHISLLLYPX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 67719.34 nM (pChEMBL 4.170000076293945)
Descriptors: MW 337.38, ALogP 0.62, HBA 6, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1Cl)c1cccc2c1OCCO2
InChIKey: ZOCICMVHMICGBY-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 353.78, ALogP 2.23, HBA 5, HBD 1, PSA 81.7, QED 0.91
Compound (SMILES): CC(c1cccnc1)N(C)Cc1csc(-c2ccccn2)n1
InChIKey: WKKVUDKQSHJTMP-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 310.43, ALogP 3.79, HBA 5, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): Cc1cc(CNC2CCCN(c3cccnn3)C2)no1
InChIKey: SWDSEPGDDYXRJT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.53, HBA 6, HBD 1, PSA 67.08, QED 0.91
Compound (SMILES): COc1ccc(-c2nc(CN3CC(n4cc(C)cn4)C3)no2)cc1
InChIKey: JXZNJEOZSWTZMR-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 2.31, HBA 7, HBD 0, PSA 69.21, QED 0.72
Compound (SMILES): c1cnnc(N2CCCC(NCc3nc(C4CC4)no3)C2)c1
InChIKey: RZUZXHUAXTWGBX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 52829.63 nM (pChEMBL 4.28000020980835)
Descriptors: MW 300.37, ALogP 1.5, HBA 7, HBD 1, PSA 79.97, QED 0.9
Compound (SMILES): COCCc1noc(CNC2CCCN(c3cccnn3)C2)n1
InChIKey: JAOPJYCLBDDRGC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.38, ALogP 0.81, HBA 8, HBD 1, PSA 89.2, QED 0.8
Compound (SMILES): COCCC(=O)N1CCc2cc(Cl)cc(Cl)c2C1
InChIKey: UKIWAZJMXOYZBX-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 288.17, ALogP 2.91, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CN(Cc1ccc(N2CCCCC2)cc1)Cc1noc(C(C)(C)C)n1
InChIKey: PRLRYOFISQOENB-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.49, ALogP 3.99, HBA 5, HBD 0, PSA 45.4, QED 0.82
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)CN1CCCC1CCc1ccccc1
InChIKey: HPLQZDJLGFGACK-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 354.47, ALogP 3.88, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): COc1cccc(CN(C)C(=O)CN2CC(n3nc(C)cc3C)C2)c1
InChIKey: SIEPTRIGCHNLDE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 37177.2 nM (pChEMBL 4.429999828338623)
Descriptors: MW 342.44, ALogP 2.02, HBA 5, HBD 0, PSA 50.6, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)C(=O)N3CCCCC3)on2)cc1
InChIKey: XMYYCPDTZAAJAM-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 26073.38 nM (pChEMBL 4.579999923706055)
Descriptors: MW 341.41, ALogP 2.78, HBA 4, HBD 1, PSA 75.44, QED 0.93
Compound (SMILES): Cc1c(C(=O)NCC2CCCO2)nnn1-c1cccc2c1CCN(C)C2
InChIKey: QCUCALHNGAYKNG-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 355.44, ALogP 1.47, HBA 6, HBD 1, PSA 72.28, QED 0.9
Compound (SMILES): Cc1cc(C)n(C2CN(CC(=O)N(C)Cc3ccc(C)o3)C2)n1
InChIKey: YMVRTQHTFFBNAE-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
Measurement: IC50 = 75810.77 nM (pChEMBL 4.119999885559082)
Descriptors: MW 316.41, ALogP 1.92, HBA 5, HBD 0, PSA 54.51, QED 0.85
Compound (SMILES): COc1cc(C)sc1C(=O)N1CCC(Nc2cccnc2)CC1
InChIKey: XYUAXTBIPHAUSC-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 331.44, ALogP 3.18, HBA 5, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): Cc1nc(C)c(C(=O)N2CCC(Nc3cccnc3)CC2)s1
InChIKey: LUOIPPXYCOXPSI-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 = 9224.52 nM (pChEMBL 5.039999961853027)
Descriptors: MW 316.43, ALogP 2.87, HBA 5, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): CSc1ccc(C(CN)N2CCc3sccc3C2)cc1
InChIKey: IZKMCDVXIMYVKG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 73788.93 nM (pChEMBL 4.130000114440918)
Descriptors: MW 304.48, ALogP 3.53, HBA 4, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): COCCn1ccc2cc(NC(C)=O)ccc21
InChIKey: YSSCBKJSKTXWTP-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 2.25, HBA 3, HBD 1, PSA 43.26, QED 0.88
Compound (SMILES): CN(C(=O)Cc1ccc(NC(=O)NC2CCC2)cc1)c1ccccc1
InChIKey: HYFKAFOINPCCSY-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.42, ALogP 3.57, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): COCCn1ccc(NC(=O)Nc2ccc(C(N)=O)c(F)c2)n1
InChIKey: LTJVSPZFKMZEIF-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 321.31, ALogP 1.41, HBA 5, HBD 3, PSA 111.27, QED 0.75
Compound (SMILES): Cn1cccc(NC(=O)N2CCC(Cc3ccccc3)C2)c1=O
InChIKey: YQZZAKLQSZGXJZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 6683.64 nM (pChEMBL 5.170000076293945)
Descriptors: MW 311.39, ALogP 2.48, HBA 3, HBD 1, PSA 54.34, QED 0.95
Compound (SMILES): Cn1cccc(NC(=O)N2CCC(CSc3ccccc3)C2)c1=O
InChIKey: BVAJUJCGOFENSV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14902.03 nM (pChEMBL 4.829999923706055)
Descriptors: MW 343.45, ALogP 3.03, HBA 4, HBD 1, PSA 54.34, QED 0.87
Compound (SMILES): Cn1cccc(NC(=O)N2CCC(COCc3ccccc3)C2)c1=O
InChIKey: OBYULIAJEGCUAR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 4305.17 nM (pChEMBL 5.369999885559082)
Descriptors: MW 341.41, ALogP 2.46, HBA 4, HBD 1, PSA 63.57, QED 0.91
Compound (SMILES): Cn1cc(NC(=O)c2cc[nH]n2)cc(Cl)c1=O
InChIKey: XKGYBDJYHSKCCX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.66, ALogP 1.01, HBA 4, HBD 2, PSA 79.78, QED 0.84
Compound (SMILES): Cn1cc(NC(=O)Nc2ccccn2)cc(Cl)c1=O
InChIKey: WKDVRXFKRGNOSH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14091.06 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.7, ALogP 2.08, HBA 4, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): O=C(COCc1ccccc1Cl)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: DUMWZXAZNGTWNC-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 19171.97 nM (pChEMBL 4.71999979019165)
Descriptors: MW 424.73, ALogP 3.36, HBA 4, HBD 0, PSA 45.67, QED 0.74
Compound (SMILES): O=C(c1cn(-c2ccccc2Cl)nn1)N1CCCSCC1
InChIKey: LBNQQNGIIJQAIF-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 16431.28 nM (pChEMBL 4.78000020980835)
Descriptors: MW 322.82, ALogP 2.5, HBA 5, HBD 0, PSA 51.02, QED 0.85
Compound (SMILES): CCC(C)CNc1ccc2oc(COC)nc2c1
InChIKey: IHLQTFQHNHVFLM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 11069.93 nM (pChEMBL 4.960000038146973)
Descriptors: MW 248.33, ALogP 3.43, HBA 4, HBD 1, PSA 47.29, QED 0.85
Compound (SMILES): CNC(=O)c1cnc(/C=C/c2ccc(OC)c(O)c2)s1
InChIKey: DWTOYKGTHRMKFO-GQCTYLIASA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 13797.22 nM (pChEMBL 4.860000133514404)
Descriptors: MW 290.34, ALogP 2.39, HBA 5, HBD 2, PSA 71.45, QED 0.91
Compound (SMILES): COc1ccc(C2CCCN2C(=O)c2cc3c([nH]c2=O)CCC3)cc1
InChIKey: ZQOMPZLOHAHFFR-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 34453.85 nM (pChEMBL 4.460000038146973)
Descriptors: MW 338.41, ALogP 2.85, HBA 3, HBD 1, PSA 62.4, QED 0.94
Compound (SMILES): CNC(=O)c1cnc(/C=C/c2cc(OC)cc(OC)c2)s1
InChIKey: ZNMBOQNLMNFKPV-SNAWJCMRSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 10990.89 nM (pChEMBL 4.960000038146973)
Descriptors: MW 304.37, ALogP 2.69, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CCCn1nc2c(cc1=O)CN(Cc1cc(C)on1)CC2
InChIKey: AHEFEYPHFJLZRX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 80307.89 nM (pChEMBL 4.090000152587891)
Descriptors: MW 288.35, ALogP 1.51, HBA 6, HBD 0, PSA 64.16, QED 0.85
Compound (SMILES): COCc1nc2cc(NCc3ccncc3)ccc2o1
InChIKey: VRDSLBKNTFLUMV-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 = 50324.1 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.3, ALogP 2.98, HBA 5, HBD 1, PSA 60.18, QED 0.77
Compound (SMILES): CCCn1nc2c(cc1=O)CN(Cc1nc(CCOC)no1)CC2
InChIKey: KMJUNRWOIBMXIP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 67232.38 nM (pChEMBL 4.170000076293945)
Descriptors: MW 333.39, ALogP 0.78, HBA 8, HBD 0, PSA 86.28, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)Cn2cc(C#N)c(=O)c3cc(Br)ccc32)no1
InChIKey: CNVHAEFJTDUBNL-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 = 25623.23 nM (pChEMBL 4.590000152587891)
Descriptors: MW 387.19, ALogP 2.57, HBA 6, HBD 1, PSA 100.92, QED 0.74
Compound (SMILES): O=C(COc1cccc(Br)c1)N1CCN(c2nccs2)CC1
InChIKey: CQEAMMPKJZIOQK-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: in vitro enzyme assay to detect the production of urea directly proportional to the activity of Arginase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.28, ALogP 2.63, HBA 5, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CCCC(NC(=O)c1cc(C)n(C2CC2)c1C)c1nnn[nH]1
InChIKey: HKJQVADGEXGHDE-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 67900.17 nM (pChEMBL 4.170000076293945)
Descriptors: MW 302.38, ALogP 2.22, HBA 5, HBD 2, PSA 88.49, QED 0.86
Compound (SMILES): CCc1nc(COc2ccc(OCc3cnn(C)c3)cc2)no1
InChIKey: KPDHTYCXFWXBSP-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 13286.99 nM (pChEMBL 4.880000114440918)
Descriptors: MW 314.35, ALogP 2.52, HBA 7, HBD 0, PSA 75.2, QED 0.67
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-n3cccc3)c2)sc1C(=O)O
InChIKey: UUHOGFPMJRMPPE-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 362.43, ALogP 3.35, HBA 5, HBD 2, PSA 88.4, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)CN2CCc3nn(C)c(=O)cc3C2)on1
InChIKey: FFWWPAQTONEGSR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 54750.48 nM (pChEMBL 4.260000228881836)
Descriptors: MW 303.32, ALogP 0.07, HBA 7, HBD 1, PSA 93.26, QED 0.86
Compound (SMILES): Cn1nc2c(cc1=O)CN(CC(=O)Nc1ccc(Cl)cn1)CC2
InChIKey: MPSXXDYGZWVARF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 19037.2 nM (pChEMBL 4.71999979019165)
Descriptors: MW 333.78, ALogP 0.83, HBA 6, HBD 1, PSA 80.12, QED 0.9
Compound (SMILES): Cc1cc(CN2CCc3nn(C)c(=O)cc3C2)on1
InChIKey: HZYBSOJGQDVCEO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 35604.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.3, ALogP 0.64, HBA 6, HBD 0, PSA 64.16, QED 0.79
Compound (SMILES): Cn1nc2c(cc1=O)CN(CCc1nc3ccccc3c(=O)[nH]1)CC2
InChIKey: MOIWXHISLLLYPX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 54209.26 nM (pChEMBL 4.269999980926514)
Descriptors: MW 337.38, ALogP 0.62, HBA 6, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): c1cnnc(N2CCCC(NCc3nc(C4CC4)no3)C2)c1
InChIKey: RZUZXHUAXTWGBX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 48209.46 nM (pChEMBL 4.320000171661377)
Descriptors: MW 300.37, ALogP 1.5, HBA 7, HBD 1, PSA 79.97, QED 0.9
Compound (SMILES): COc1cccc(CN(C)C(=O)CN2CC(n3nc(C)cc3C)C2)c1
InChIKey: SIEPTRIGCHNLDE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 43731.84 nM (pChEMBL 4.360000133514404)
Descriptors: MW 342.44, ALogP 2.02, HBA 5, HBD 0, PSA 50.6, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC(C)C(=O)N3CCCCC3)on2)cc1
InChIKey: XMYYCPDTZAAJAM-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 26683.56 nM (pChEMBL 4.570000171661377)
Descriptors: MW 341.41, ALogP 2.78, HBA 4, HBD 1, PSA 75.44, QED 0.93
Compound (SMILES): Cc1cc(C)n(C2CN(CC(=O)N(C)Cc3ccc(C)o3)C2)n1
InChIKey: YMVRTQHTFFBNAE-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 = 79277.98 nM (pChEMBL 4.099999904632568)
Descriptors: MW 316.41, ALogP 1.92, HBA 5, HBD 0, PSA 54.51, QED 0.85
Compound (SMILES): Cc1nc(C)c(C(=O)N2CCC(Nc3cccnc3)CC2)s1
InChIKey: LUOIPPXYCOXPSI-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 = 7126.67 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.43, ALogP 2.87, HBA 5, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): CSc1ccc(C(CN)N2CCc3sccc3C2)cc1
InChIKey: IZKMCDVXIMYVKG-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 73174.42 nM (pChEMBL 4.139999866485596)
Descriptors: MW 304.48, ALogP 3.53, HBA 4, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): Cn1cccc(NC(=O)N2CCC(Cc3ccccc3)C2)c1=O
InChIKey: YQZZAKLQSZGXJZ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.39, ALogP 2.48, HBA 3, HBD 1, PSA 54.34, QED 0.95
Compound (SMILES): Cn1cccc(NC(=O)N2CCC(COCc3ccccc3)C2)c1=O
InChIKey: OBYULIAJEGCUAR-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.41, ALogP 2.46, HBA 4, HBD 1, PSA 63.57, QED 0.91
Compound (SMILES): CCC(C)CNc1ccc2oc(COC)nc2c1
InChIKey: IHLQTFQHNHVFLM-UHFFFAOYSA-N
Target: Aspartate--tRNA(Asp/Asn) ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFW3
Assay: Assay for Asp RNA synthetase-1  from  Mycobacterium tuberculosis
Measurement: IC50 = 36654.72 nM (pChEMBL 4.440000057220459)
Descriptors: MW 248.33, ALogP 3.43, HBA 4, HBD 1, PSA 47.29, QED 0.85
Compound (SMILES): COCc1nc2cc(NCc3ccncc3)ccc2o1
InChIKey: VRDSLBKNTFLUMV-UHFFFAOYSA-N
Target: Aspartate--tRNA(Asp/Asn) ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFW3
Assay: Assay for Asp RNA synthetase-1  from  Mycobacterium tuberculosis
Measurement: IC50 = 11641.19 nM (pChEMBL 4.929999828338623)
Descriptors: MW 269.3, ALogP 2.98, HBA 5, HBD 1, PSA 60.18, QED 0.77
Compound (SMILES): COCc1nc2cc(NCc3ccc(C)o3)ccc2o1
InChIKey: GJKJHJIQDBXYKO-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.3, ALogP 3.49, HBA 5, HBD 1, PSA 60.43, QED 0.77
Compound (SMILES): Cn1nc2c(cc1=O)CN(CC(=O)Nc1ccc(Cl)cn1)CC2
InChIKey: MPSXXDYGZWVARF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 22210.23 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.78, ALogP 0.83, HBA 6, HBD 1, PSA 80.12, QED 0.9
Compound (SMILES): Cc1cc(CN2CCc3nn(C)c(=O)cc3C2)on1
InChIKey: HZYBSOJGQDVCEO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 40099.76 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.3, ALogP 0.64, HBA 6, HBD 0, PSA 64.16, QED 0.79
Compound (SMILES): Cc1cc(C)n(C2CN(CC(=O)N(C)Cc3ccc(C)o3)C2)n1
InChIKey: YMVRTQHTFFBNAE-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) _High Tyrosine SOP
Measurement: IC50 = 74701.95 nM (pChEMBL 4.130000114440918)
Descriptors: MW 316.41, ALogP 1.92, HBA 5, HBD 0, PSA 54.51, QED 0.85
Compound (SMILES): Cc1nc(C)c(C(=O)N2CCC(Nc3cccnc3)CC2)s1
InChIKey: LUOIPPXYCOXPSI-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 = 9355.53 nM (pChEMBL 5.03000020980835)
Descriptors: MW 316.43, ALogP 2.87, HBA 5, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): CCC(C)CNc1ccc2oc(COC)nc2c1
InChIKey: IHLQTFQHNHVFLM-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.33, ALogP 3.43, HBA 4, HBD 1, PSA 47.29, QED 0.85
Compound (SMILES): COCc1nc2cc(NCc3ccc(C)o3)ccc2o1
InChIKey: GJKJHJIQDBXYKO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 67455.63 nM (pChEMBL 4.170000076293945)
Descriptors: MW 272.3, ALogP 3.49, HBA 5, HBD 1, PSA 60.43, QED 0.77
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-n3cccc3)c2)sc1C(=O)O
InChIKey: UUHOGFPMJRMPPE-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 16437.7 nM (pChEMBL 4.78000020980835)
Descriptors: MW 362.43, ALogP 3.35, HBA 5, HBD 2, PSA 88.4, QED 0.73
Compound (SMILES): Cn1nc2c(cc1=O)CN(CC(=O)Nc1ccc(Cl)cn1)CC2
InChIKey: MPSXXDYGZWVARF-UHFFFAOYSA-N
Target: Aspartate--tRNA(Asp/Asn) ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFW3
Assay: Assay for Asp RNA synthetase-1  from  Mycobacterium tuberculosis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.78, ALogP 0.83, HBA 6, HBD 1, PSA 80.12, QED 0.9
Compound (SMILES): Cc1cc(CN2CCc3nn(C)c(=O)cc3C2)on1
InChIKey: HZYBSOJGQDVCEO-UHFFFAOYSA-N
Target: Aspartate--tRNA(Asp/Asn) ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFW3
Assay: Assay for Asp RNA synthetase-1  from  Mycobacterium tuberculosis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.3, ALogP 0.64, HBA 6, HBD 0, PSA 64.16, QED 0.79
Compound (SMILES): Cc1cc(C)n(C2CN(CC(=O)N(C)Cc3ccc(C)o3)C2)n1
InChIKey: YMVRTQHTFFBNAE-UHFFFAOYSA-N
Target: Tyrosyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DSP6
Assay: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
Measurement: IC50 = 72114.24 nM (pChEMBL 4.139999866485596)
Descriptors: MW 316.41, ALogP 1.92, HBA 5, HBD 0, PSA 54.51, QED 0.85
Compound (SMILES): Cc1nc(C)c(C(=O)N2CCC(Nc3cccnc3)CC2)s1
InChIKey: LUOIPPXYCOXPSI-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 = 3872.99 nM (pChEMBL 5.409999847412109)
Descriptors: MW 316.43, ALogP 2.87, HBA 5, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): CCC(C)CNc1ccc2oc(COC)nc2c1
InChIKey: IHLQTFQHNHVFLM-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 14098.92 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.33, ALogP 3.43, HBA 4, HBD 1, PSA 47.29, QED 0.85
Compound (SMILES): COCc1nc2cc(NCc3ccncc3)ccc2o1
InChIKey: VRDSLBKNTFLUMV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 4219.44 nM (pChEMBL 5.380000114440918)
Descriptors: MW 269.3, ALogP 2.98, HBA 5, HBD 1, PSA 60.18, QED 0.77
Compound (SMILES): COCc1nc2cc(NCc3ccc(C)o3)ccc2o1
InChIKey: GJKJHJIQDBXYKO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 55269.81 nM (pChEMBL 4.260000228881836)
Descriptors: MW 272.3, ALogP 3.49, HBA 5, HBD 1, PSA 60.43, QED 0.77
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-n3cccc3)c2)sc1C(=O)O
InChIKey: UUHOGFPMJRMPPE-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 18854.94 nM (pChEMBL 4.71999979019165)
Descriptors: MW 362.43, ALogP 3.35, HBA 5, HBD 2, PSA 88.4, QED 0.73
Compound (SMILES): COCc1nc2cc(NCc3ccncc3)ccc2o1
InChIKey: VRDSLBKNTFLUMV-UHFFFAOYSA-N
Target: Ubiquitin-activating enzyme e1, putative (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BSI1
Assay: Leishmania donovani Ubiquitin Activating Enzyme (LdE1)
Measurement: IC50 = 60439.46 nM (pChEMBL 4.21999979019165)
Descriptors: MW 269.3, ALogP 2.98, HBA 5, HBD 1, PSA 60.18, QED 0.77
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(-n3cccc3)c2)sc1C(=O)O
InChIKey: UUHOGFPMJRMPPE-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 803.02 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.43, ALogP 3.35, HBA 5, HBD 2, PSA 88.4, QED 0.73
Compound (SMILES): CCC(C)CNc1ccc2oc(COC)nc2c1
InChIKey: IHLQTFQHNHVFLM-UHFFFAOYSA-N
Target: Aspartate--tRNA(Asp/Asn) ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFW3
Assay: Assay for Asp RNA synthetase-1  from  Mycobacterium tuberculosis
Measurement: IC50 = 47286.06 nM (pChEMBL 4.329999923706055)
Descriptors: MW 248.33, ALogP 3.43, HBA 4, HBD 1, PSA 47.29, QED 0.85
Compound (SMILES): COCc1nc2cc(NCc3ccncc3)ccc2o1
InChIKey: VRDSLBKNTFLUMV-UHFFFAOYSA-N
Target: Aspartate--tRNA(Asp/Asn) ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFW3
Assay: Assay for Asp RNA synthetase-1  from  Mycobacterium tuberculosis
Measurement: IC50 = 26441.28 nM (pChEMBL 4.579999923706055)
Descriptors: MW 269.3, ALogP 2.98, HBA 5, HBD 1, PSA 60.18, QED 0.77
Compound (SMILES): COCc1nc2cc(NCc3ccncc3)ccc2o1
InChIKey: VRDSLBKNTFLUMV-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 269.3, ALogP 2.98, HBA 5, HBD 1, PSA 60.18, QED 0.77
Compound (SMILES): COCc1nc2cc(NCc3ccncc3)ccc2o1
InChIKey: VRDSLBKNTFLUMV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3128.82 nM (pChEMBL 5.5)
Descriptors: MW 269.3, ALogP 2.98, HBA 5, HBD 1, PSA 60.18, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)COc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)ccc1CCC(=O)O
InChIKey: RMBIAOVMNKCKFX-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 615.61, ALogP 6.27, HBA 6, HBD 4, PSA 143.06, QED 0.19
Compound (SMILES): COP(=O)([O-])C(C)=O.[Li+]
InChIKey: QZCBBYDNDBXYIG-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P77488
Assay: Competitive inhibition of ThDP-dependent Escherichia coli DXP synthase using pyruvate as substrate assessed as NADPH consumption by spectrophotometric coupled assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 138.06, ALogP 0.36, HBA 3, HBD 1, PSA 63.6, QED 0.56
Compound (SMILES): CCOP(=O)([O-])C(C)=O.[Li+]
InChIKey: AXFUCZXBDDVJNY-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P77488
Assay: Competitive inhibition of ThDP-dependent Escherichia coli DXP synthase using pyruvate as substrate assessed as NADPH consumption by spectrophotometric coupled assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 152.09, ALogP 0.75, HBA 3, HBD 1, PSA 63.6, QED 0.61
Compound (SMILES): CCCCOP(=O)([O-])C(C)=O.[Li+]
InChIKey: GJKXEUNGDHDMKR-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P77488
Assay: Competitive inhibition of ThDP-dependent Escherichia coli DXP synthase using pyruvate as substrate assessed as NADPH consumption by spectrophotometric coupled assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 180.14, ALogP 1.53, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCC[N+](C)(C)C)(CC1=O)C2.[I-]
InChIKey: JBHHPJSRWXNEFW-RNLGSULKSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.62, ALogP 4.61, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCC[N+](C)(C)Cc3ccccc3)(CC1=O)C2.[Br-]
InChIKey: AYGAVXJDEXPGHJ-DBIONIRXSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 480.71, ALogP 6.18, HBA 3, HBD 0, PSA 43.37, QED 0.36
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCOC(=O)[C@]3(C)CCC[C@@]4(C)[C@@H]5CC[C@@]6(C)C[C@]5(CC[C@@H]43)CC6=O)(CC1=O)C2.[Br-].[Br-]
InChIKey: WTNJHKLEURBEIK-AJJKQAHHSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 919.43, ALogP 12.09, HBA 6, HBD 0, PSA 86.74, QED 0.07
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCOC(=O)[C@]3(C)CCC[C@@]4(C)[C@@H]5CC[C@@]6(C)C[C@]5(CC[C@@H]43)CC6=O)(CC1=O)C2.[Br-].[Br-]
InChIKey: XMBQLZUGOZTXPX-UTZVVGESSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 947.48, ALogP 12.87, HBA 6, HBD 0, PSA 86.74, QED 0.06
Compound (SMILES): C[C@@]12CC[C@@H]3[C@]4(CC[C@H]5[C@@]3(C)CCC[C@@]5(C)C(=O)OCC[N+](C)(C)CCCCCCCCC[N+](C)(C)CCOC(=O)[C@]3(C)CCC[C@@]5(C)[C@@H]6CC[C@@]7(C)C[C@]6(CC[C@@H]53)C[C@H]7OC(=O)CCCCCCCCC(=O)O[C@@H]1C4)C2.[Br-].[Br-]
InChIKey: ILDRHWHGJXOCRT-SPTSPLRXSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1075.65
Compound (SMILES): CC[N+](CC)(CC)CCOCCOCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)CC4=O.[Br-]
InChIKey: GZKGPMRKYYMULB-JURYSLKSSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 534.8, ALogP 5.81, HBA 5, HBD 0, PSA 61.83, QED 0.17
Compound (SMILES): C[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCC[N+](C)(C)C)[C@@H]2CC[C@]1(Cl)C3.[I-]
InChIKey: ZQEMTROOIMSNRX-IZVJKSSSSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 425.08, ALogP 5.65, HBA 2, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): C[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCC[N+](C)(C)Cc4ccccc4)[C@@H]2CC[C@]1(Cl)C3.[Br-]
InChIKey: VVEZDYZVKNBPHF-PRQQZGLHSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate by visible spectrophotometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 501.18, ALogP 7.22, HBA 2, HBD 0, PSA 26.3, QED 0.23
Compound (SMILES): NC1Cc2cc(Oc3ccccc3)ccc2-n2c1n[nH]c2=O
InChIKey: BDZDXHXDRJRDRZ-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of KAT2 (unknown origin)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 294.31, ALogP 1.91, HBA 5, HBD 2, PSA 85.93, QED 0.76
Compound (SMILES): COc1cccc(Oc2ccc3c(c2)CC(N)c2n[nH]c(=O)n2-3)c1
InChIKey: VCBLZTXGJOQIDA-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of KAT2 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 324.34, ALogP 1.92, HBA 6, HBD 2, PSA 95.16, QED 0.77
Compound (SMILES): COc1cccc(Oc2ccc3c(c2)CC(N)c2nncn2-3)c1
InChIKey: VUOKVRGWZSAQBI-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of KAT2 (unknown origin)
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.34, ALogP 2.62, HBA 6, HBD 1, PSA 75.19, QED 0.8
Compound (SMILES): NC1Cc2cc(Oc3ccccc3)ccc2-n2cnnc21
InChIKey: YVBNPYJCXOEMTB-UHFFFAOYSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of KAT2 (unknown origin)
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 278.31, ALogP 2.62, HBA 5, HBD 1, PSA 65.96, QED 0.78
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(Cl)cc4N)cc23)cc1
InChIKey: FUFAFGVWPUJZAP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by kinase hot spot assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.81, ALogP 4.54, HBA 4, HBD 2, PSA 76.82, QED 0.53
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: DDFQRTUJAASDBA-ZOQUXTDFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.2, ALogP -2.22, HBA 10, HBD 6, PSA 214.66, QED 0.28
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(C)n2Cc1ccc(O)cc1
InChIKey: XUMWFFNIMAFKJH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.39, ALogP 4.37, HBA 5, HBD 1, PSA 64.08, QED 0.6
Compound (SMILES): COc1ccc(Cn2c(C)nc3ccc(-c4c(C)noc4C)cc32)cc1
InChIKey: TVHOPBZMHCZHDS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.42, ALogP 4.67, HBA 5, HBD 0, PSA 53.08, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(=O)CC2
InChIKey: PBEFYWVVHKTYKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 227.26, ALogP 3.09, HBA 3, HBD 0, PSA 43.1, QED 0.75
Compound (SMILES): Cc1noc(C)c1-c1ccc2cc[nH]c2c1
InChIKey: NIKGABUMNIRZLU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 212.25, ALogP 3.44, HBA 2, HBD 1, PSA 41.82, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc[nH]c2c1
InChIKey: JNUFDOAGGSSJSL-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H-ALREIRRYQK(ac)STELLIRKLK(biotin)-OH from human CREBBP by alpha screen assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 213.24, ALogP 2.83, HBA 3, HBD 1, PSA 54.71, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(OCc1ccccc1)CC2
InChIKey: DZUWZSMMECMAAC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 319.4, ALogP 5.16, HBA 3, HBD 0, PSA 35.26, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(OCc1ccc3ccccc3n1)CC2
InChIKey: JUNLQKMYJQGRAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.45, ALogP 5.71, HBA 4, HBD 0, PSA 48.15, QED 0.46
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(OCCCN1CCCC1)CC2
InChIKey: NELRZOQHUGTUOV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.47, ALogP 4.45, HBA 4, HBD 0, PSA 38.5, QED 0.73
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(OCCCN1CCCCC1)CC2
InChIKey: UQVPGYSXWRNIIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.49, ALogP 4.84, HBA 4, HBD 0, PSA 38.5, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(OCCCN1CCOCC1)CC2
InChIKey: LXBJSSDJAGOMTP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.47, ALogP 3.68, HBA 5, HBD 0, PSA 47.73, QED 0.74
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(OCCCN1CCNCC1)CC2
InChIKey: ULKDVIGHPGCRJB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.48, ALogP 3.26, HBA 5, HBD 1, PSA 50.53, QED 0.81
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(O)(c1ccccc1)CC2
InChIKey: SEOJJNHYXOQNOZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 305.38, ALogP 4.14, HBA 3, HBD 1, PSA 46.26, QED 0.77