lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1ccc(C(C(=O)O)N(C)Cc2ccccc2Cl)cc1
InChIKey: DASUMRWWIQWPCP-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 360.84, ALogP 3.3, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): COCCN(C)CC(=O)N1CCCC2(CCC(=O)N(CC3CC3)C2)C1
InChIKey: GUQZIRBHXNPOHC-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 351.49, ALogP 1.21, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CSCCCN1CCCC(Cn2ccnc2)C1
InChIKey: LYGVQMPJDSVBOM-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 253.41, ALogP 2.35, HBA 4, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cc1ncsc1CCC(=O)N1CCCC[C@H](N(C)C)C1
InChIKey: AOOQXMXWWWHLJG-ZDUSSCGKSA-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 295.45, ALogP 2.33, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): COc1cccn(CC(=O)N(C)Cc2ccoc2)c1=O
InChIKey: PQSJSUNIXWRXAA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.29, ALogP 1.11, HBA 5, HBD 0, PSA 64.68, QED 0.82
Compound (SMILES): CCn1ccnc1-c1nc2cc(S(=O)(=O)N3CCCC3)ccc2n1C
InChIKey: IAWIQMBPMWCQOR-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 359.46, ALogP 2.24, HBA 6, HBD 0, PSA 73.02, QED 0.72
Compound (SMILES): COc1cccn(CC(=O)N(C)CCOc2cc(C)cc(C)c2)c1=O
InChIKey: ZACIKSFOKIZJDY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3923.22 nM (pChEMBL 5.409999847412109)
Descriptors: MW 344.41, ALogP 2.01, HBA 5, HBD 0, PSA 60.77, QED 0.77
Compound (SMILES): CSc1ccccc1CN1CCCn2nc(CNC(=O)N(C)C)cc2C1
InChIKey: LIWISPDMISEPBK-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 373.53, ALogP 2.78, HBA 5, HBD 1, PSA 53.4, QED 0.82
Compound (SMILES): COCc1noc(-c2ccc(N3CCCCC3CO)nc2)n1
InChIKey: VOQXUVOVAWJPFB-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 8739.97 nM (pChEMBL 5.059999942779541)
Descriptors: MW 304.35, ALogP 1.63, HBA 7, HBD 1, PSA 84.51, QED 0.9
Compound (SMILES): Cc1cc(-c2nn(C)c(Cl)c2CN2Cc3ccccc3C(O)C2)no1
InChIKey: HOCPVWQLJZEFEC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 16703.14 nM (pChEMBL 4.78000020980835)
Descriptors: MW 358.83, ALogP 3.09, HBA 6, HBD 1, PSA 67.32, QED 0.78
Compound (SMILES): Cc1ccccc1C1CCCN1C(=O)CN1CC2(CCNCC2)OC1=O
InChIKey: BZUNOWDHNSHOGV-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 357.45, ALogP 2.23, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCNC(=O)CCN1CCC(c2cc(N3CCOCC3)nc(C)n2)CC1
InChIKey: DEKGQXCTYZFPTQ-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 361.49, ALogP 1.33, HBA 6, HBD 1, PSA 70.59, QED 0.82
Compound (SMILES): CCn1nc(CC(C)C)cc1C(=O)N1CC[C@@H](O)C1
InChIKey: PVJVNYYPSFUECC-GFCCVEGCSA-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 265.36, ALogP 1.31, HBA 4, HBD 1, PSA 58.36, QED 0.89
Compound (SMILES): CCn1ncnc1C1CC(=O)NCc2nc3ccccn3c21
InChIKey: BLJNWZHXNIBWRW-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 296.33, ALogP 1.1, HBA 6, HBD 1, PSA 77.11, QED 0.77
Compound (SMILES): O=C(Cc1cccnc1)N1CCC(OCc2ccccc2)CC1
InChIKey: GUQYXXMEEYJKSC-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 310.4, ALogP 2.83, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): CSc1ccccc1C(C(=O)O)N1CCN(Cc2ccccn2)CC1
InChIKey: ONLWQBKYCJLFDQ-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 357.48, ALogP 2.75, HBA 5, HBD 1, PSA 56.67, QED 0.8
Compound (SMILES): Cc1[nH]ccc1C(=O)N1CCCC(c2nccn2Cc2cscn2)C1
InChIKey: ZNRWBNMPSNIROA-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 355.47, ALogP 3.04, HBA 5, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): Cc1ncc(S(C)(=O)=O)c(C2CCCNC2)n1
InChIKey: SRHHXSZSDGHNFS-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 255.34, ALogP 0.66, HBA 5, HBD 1, PSA 71.95, QED 0.84
Compound (SMILES): CN1CCCC1c1ccc(C(=O)N2CCc3ccccc3C2)s1
InChIKey: KHCKBYRTWIINSU-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 10290.63 nM (pChEMBL 4.989999771118164)
Descriptors: MW 326.47, ALogP 3.71, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CNc1cc(-c2cccc(CN)c2)c2cc[nH]c2n1
InChIKey: GPAHHGALBMIQQX-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 = 26251.87 nM (pChEMBL 4.579999923706055)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 3, PSA 66.73, QED 0.67
Compound (SMILES): OCC1(CCOc2ccccc2)CCCN(c2ccc(Cl)cn2)C1
InChIKey: LKAKRZWGQTYBLU-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 = 32304.34 nM (pChEMBL 4.489999771118164)
Descriptors: MW 346.86, ALogP 3.78, HBA 4, HBD 1, PSA 45.59, QED 0.86
Compound (SMILES): COc1ccc(Oc2nccc3occc23)cc1CN1CCCC1
InChIKey: CLBYLIQAPUEVGO-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 62213.83 nM (pChEMBL 4.210000038146973)
Descriptors: MW 324.38, ALogP 4.22, HBA 5, HBD 0, PSA 47.73, QED 0.7
Compound (SMILES): O=S(=O)(c1c(N2CCCCC2)ccc2nonc12)N1CCCCC1
InChIKey: SDUBNJMWHKEUKG-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 = 29238.57 nM (pChEMBL 4.53000020980835)
Descriptors: MW 350.44, ALogP 2.39, HBA 6, HBD 0, PSA 79.54, QED 0.85
Compound (SMILES): Nc1cc(N2CCC(c3cc(Cc4ccccc4)n[nH]3)CC2)ccn1
InChIKey: MVIKBRZCEBFCJF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 73842.53 nM (pChEMBL 4.130000114440918)
Descriptors: MW 333.44, ALogP 3.36, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): O=c1[nH]c(NC2CCCC2)nc2nccc(-c3cccs3)c12
InChIKey: UWXDRMMFAMAEJD-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 = 21689.89 nM (pChEMBL 4.659999847412109)
Descriptors: MW 312.4, ALogP 3.4, HBA 5, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1ccc(CNCC(O)c2cccc(O)c2)cc1Br
InChIKey: DMMYCBJHILDHHL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 352.23, ALogP 2.99, HBA 4, HBD 3, PSA 61.72, QED 0.75
Compound (SMILES): COc1cccc(-c2cc(NCC(=O)O)nc3[nH]ccc23)n1
InChIKey: QYSRURGUPWDCQI-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 = 35733.36 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.3, ALogP 2.13, HBA 5, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): COc1ccc2c(C(=O)N(C)C)cc(-c3cnc(N)nc3)nc2c1
InChIKey: KPRBLKLUFHAFQM-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 = 38714.83 nM (pChEMBL 4.409999847412109)
Descriptors: MW 323.36, ALogP 1.98, HBA 6, HBD 1, PSA 94.23, QED 0.79
Compound (SMILES): c1ccc(Oc2cccc(OC34CCCN(CC3)C4)c2)cc1
InChIKey: IXGWZPUJDJIRNV-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 46426 nM (pChEMBL 4.329999923706055)
Descriptors: MW 295.38, ALogP 4.1, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cn1ncc(-c2cc(-c3cccc(O)c3)nc(N)c2C#N)c1C1CC1
InChIKey: PYTIWPOPYKMMED-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 76844.5 nM (pChEMBL 4.110000133514404)
Descriptors: MW 331.38, ALogP 3.19, HBA 6, HBD 2, PSA 100.75, QED 0.77
Compound (SMILES): COc1cnc(N2CC(N3CCOCC3)C2)nc1-c1ccnn1C
InChIKey: XEMLBWBODHKSFX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 5053.64 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.39, ALogP 0.41, HBA 8, HBD 0, PSA 68.54, QED 0.8
Compound (SMILES): CCCOC(C)Cn1ccc2[nH]c(=O)c(C#N)cc2c1=O
InChIKey: KLDYZDIHYYFRLI-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 = 11575.79 nM (pChEMBL 4.940000057220459)
Descriptors: MW 287.32, ALogP 1.38, HBA 5, HBD 1, PSA 87.88, QED 0.9
Compound (SMILES): Cc1ccc(C)c(OC(C)C(=O)NCCNc2cccnc2)c1
InChIKey: BRKTWMIPLJBZBQ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 28945.12 nM (pChEMBL 4.539999961853027)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): Cc1ccc2nc(CNCCCN3CCCC3=O)cc(O)c2c1
InChIKey: UHANDXVZRWBILR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 2.35, HBA 4, HBD 2, PSA 65.46, QED 0.8
Compound (SMILES): COc1ccc(-n2ccnc2-c2ccc(C(=O)O)s2)cc1CO
InChIKey: RJIXUZIITFDAJT-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20087.81 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.37, ALogP 2.8, HBA 6, HBD 2, PSA 84.58, QED 0.75
Compound (SMILES): c1ccc2sc(N3CCCN(c4ncnc5c4CCNC5)CC3)nc2c1
InChIKey: WPNSCPYHYAGGOF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 73896.76 nM (pChEMBL 4.130000114440918)
Descriptors: MW 366.49, ALogP 2.45, HBA 7, HBD 1, PSA 57.18, QED 0.75
Compound (SMILES): COc1cccc(CN2CCN(CC(C)C)C(=O)C2C)c1O
InChIKey: GKCQTHXKFKCZAC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 5665.96 nM (pChEMBL 5.25)
Descriptors: MW 306.41, ALogP 2.09, HBA 4, HBD 1, PSA 53.01, QED 0.9
Compound (SMILES): COc1ncc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cn1
InChIKey: AUPGAZIHGZOGQC-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 318.34, ALogP 2.09, HBA 6, HBD 2, PSA 113.5, QED 0.75
Compound (SMILES): COc1cccn(CC(=O)N(C)CCOc2cc(C)cc(C)c2)c1=O
InChIKey: ZACIKSFOKIZJDY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 3348.83 nM (pChEMBL 5.46999979019165)
Descriptors: MW 344.41, ALogP 2.01, HBA 5, HBD 0, PSA 60.77, QED 0.77
Compound (SMILES): COCc1noc(-c2ccc(N3CCCCC3CO)nc2)n1
InChIKey: VOQXUVOVAWJPFB-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 8618.05 nM (pChEMBL 5.070000171661377)
Descriptors: MW 304.35, ALogP 1.63, HBA 7, HBD 1, PSA 84.51, QED 0.9
Compound (SMILES): Cc1cc(-c2nn(C)c(Cl)c2CN2Cc3ccccc3C(O)C2)no1
InChIKey: HOCPVWQLJZEFEC-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 358.83, ALogP 3.09, HBA 6, HBD 1, PSA 67.32, QED 0.78
Compound (SMILES): CN1CCCC1c1ccc(C(=O)N2CCc3ccccc3C2)s1
InChIKey: KHCKBYRTWIINSU-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 8371.81 nM (pChEMBL 5.079999923706055)
Descriptors: MW 326.47, ALogP 3.71, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CNc1cc(-c2cccc(CN)c2)c2cc[nH]c2n1
InChIKey: GPAHHGALBMIQQX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 25052.93 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 3, PSA 66.73, QED 0.67
Compound (SMILES): CCCOC(C)Cn1ccc2[nH]c(=O)c(C#N)cc2c1=O
InChIKey: KLDYZDIHYYFRLI-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 287.32, ALogP 1.38, HBA 5, HBD 1, PSA 87.88, QED 0.9
Compound (SMILES): Cc1ccc2nc(CNCCCN3CCCC3=O)cc(O)c2c1
InChIKey: UHANDXVZRWBILR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 2.35, HBA 4, HBD 2, PSA 65.46, QED 0.8
Compound (SMILES): COc1ccc(-n2ccnc2-c2ccc(C(=O)O)s2)cc1CO
InChIKey: RJIXUZIITFDAJT-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 330.37, ALogP 2.8, HBA 6, HBD 2, PSA 84.58, QED 0.75
Compound (SMILES): COc1ncc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cn1
InChIKey: AUPGAZIHGZOGQC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 5624.07 nM (pChEMBL 5.25)
Descriptors: MW 318.34, ALogP 2.09, HBA 6, HBD 2, PSA 113.5, QED 0.75
Compound (SMILES): Cc1cc(-c2nn(C)c(Cl)c2CN2Cc3ccccc3C(O)C2)no1
InChIKey: HOCPVWQLJZEFEC-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 20344.35 nM (pChEMBL 4.690000057220459)
Descriptors: MW 358.83, ALogP 3.09, HBA 6, HBD 1, PSA 67.32, QED 0.78
Compound (SMILES): CNc1cc(-c2cccc(CN)c2)c2cc[nH]c2n1
InChIKey: GPAHHGALBMIQQX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 23460.64 nM (pChEMBL 4.630000114440918)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 3, PSA 66.73, QED 0.67
Compound (SMILES): COc1cnc(N2CC(N3CCOCC3)C2)nc1-c1ccnn1C
InChIKey: XEMLBWBODHKSFX-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 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.39, ALogP 0.41, HBA 8, HBD 0, PSA 68.54, QED 0.8
Compound (SMILES): COc1cnc(N2CC(N3CCOCC3)C2)nc1-c1ccnn1C
InChIKey: XEMLBWBODHKSFX-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 = 52598.83 nM (pChEMBL 4.28000020980835)
Descriptors: MW 330.39, ALogP 0.41, HBA 8, HBD 0, PSA 68.54, QED 0.8
Compound (SMILES): COc1cnc(N2CC(N3CCOCC3)C2)nc1-c1ccnn1C
InChIKey: XEMLBWBODHKSFX-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 10519.61 nM (pChEMBL 4.980000019073486)
Descriptors: MW 330.39, ALogP 0.41, HBA 8, HBD 0, PSA 68.54, QED 0.8
Compound (SMILES): COc1cnc(N2CC(N3CCOCC3)C2)nc1-c1ccnn1C
InChIKey: XEMLBWBODHKSFX-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 = 31802.6 nM (pChEMBL 4.5)
Descriptors: MW 330.39, ALogP 0.41, HBA 8, HBD 0, PSA 68.54, QED 0.8
Compound (SMILES): CCCCCC(O)CO[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@@H]1N=N2
InChIKey: SWLJVTZGLZBTFR-QAOUBCKTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of thromboxane synthetase in intact human platelet microsomes assessed as inhibition of [1-14C]PGH2 to [1-14C]TxA2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.49, ALogP 3.96, HBA 5, HBD 2, PSA 91.48, QED 0.46
Compound (SMILES): Cc1c(-c2ccc(C(=N)N)cc2)[nH]c2cc(C(=N)N)ccc12
InChIKey: ZVVMRHDBWZJFOO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 291.36, ALogP 2.71, HBA 2, HBD 5, PSA 115.53, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(C(=N)N)cc2)cc2ccc(C(=N)N)cc21
InChIKey: MOXDXHWODMOZEL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 291.36, ALogP 2.41, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): Cc1c(-c2ccc(C(=N)N)cc2)n(C)c2cc(C(=N)N)ccc12
InChIKey: HDEZBJGKNADJCR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 305.39, ALogP 2.72, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): N=C(N)c1ccc(-c2cc3cccc(C(=N)N)c3[nH]2)cc1
InChIKey: AWJGGSAOBIHULE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 277.33, ALogP 2.4, HBA 2, HBD 5, PSA 115.53, QED 0.37
Compound (SMILES): [N-]=[N+]=C1C(c2ccc(C(=N)N)cc2)=Nc2cc(C(=N)N)ccc21
InChIKey: JIAWQGDEVSWPGQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 303.33, ALogP 1.41, HBA 3, HBD 4, PSA 148.5, QED 0.29
Compound (SMILES): N=C(N)c1ccc(OCCOc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: MQPVKRHCTICJRV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.48, ALogP 3.86, HBA 4, HBD 5, PSA 133.99, QED 0.17
Compound (SMILES): Cc1cc(Nc2ccc(-c3ccc(-c4cc5cc(C(=N)N)ccc5o4)cc3)cc2)nc(N)n1
InChIKey: VBXPSIKNKMMYNA-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.5, ALogP 5.48, HBA 6, HBD 4, PSA 126.84, QED 0.21
Compound (SMILES): N=C(N)c1ccc(-c2cc3cc(C(=N)N)cc(C(=N)N)c3o2)cc1
InChIKey: QWDKGFMQMOZBMI-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 320.36, ALogP 1.95, HBA 4, HBD 6, PSA 162.75, QED 0.32
Compound (SMILES): CC1(C)NC1C(O)c1ccccc1
InChIKey: AFVPSAZLZDJJRJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibition of beta2-adrenergic receptor in guinea pig tracheal chain assessed as reversal of isoproterenol-induced effect after 15 mins
Measurement: Kd = 61.86 nM (pChEMBL 7.210000038146973)
Descriptors: MW 177.25, ALogP 1.47, HBA 2, HBD 2, PSA 42.17, QED 0.67
Compound (SMILES): CC1(C)NC1C(O)c1ccc(Cl)c(Cl)c1
InChIKey: VZDLIGXVHUBRJD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibition of beta2-adrenergic receptor in guinea pig tracheal chain assessed as reversal of isoproterenol-induced effect after 15 mins
Measurement: Kd = 398.02 nM (pChEMBL 6.400000095367432)
Descriptors: MW 246.14, ALogP 2.78, HBA 2, HBD 2, PSA 42.17, QED 0.79
Compound (SMILES): CC1(C)NC1C(O)c1ccc2ccccc2c1
InChIKey: CATNXLVQVNCSIK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibition of beta2-adrenergic receptor in guinea pig tracheal chain assessed as reversal of isoproterenol-induced effect after 15 mins
Measurement: Kd = 3.042 nM (pChEMBL 8.520000457763672)
Descriptors: MW 227.31, ALogP 2.62, HBA 2, HBD 2, PSA 42.17, QED 0.77
Compound (SMILES): Cl.NC1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: DDQXDFWZOSDVPB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Inhibition of noradrenaline transporter in NMRI albino mouse brain assessed as [3H]NA accumulation in hypothalamus after 5 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 223.32, ALogP 3.09, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CNC1CC(c2ccccc2)(c2ccccc2)C1.Cl
InChIKey: UKWMOJLWPNARMK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Inhibition of noradrenaline transporter in NMRI albino mouse brain assessed as [3H]NA accumulation in hypothalamus after 5 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 237.35, ALogP 3.35, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN(C)C1CC(c2ccccc2)(c2ccccc2)C1.Cl
InChIKey: YCKLCZLYWGEHRK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Inhibition of noradrenaline transporter in NMRI albino mouse brain assessed as [3H]NA accumulation in hypothalamus after 5 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 251.37, ALogP 3.7, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: QFABTAQFFOWMEY-IOSLPCCCSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 2 by Lineweaver-Burk plot analysis
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 567.3, ALogP -0.52, HBA 15, HBD 7, PSA 279.13, QED 0.14
Compound (SMILES): CCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: KBKAGEPSGJOKNX-WOUKDFQISA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 2 by Lineweaver-Burk plot analysis
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 581.33, ALogP -0.13, HBA 15, HBD 7, PSA 279.13, QED 0.13
Compound (SMILES): CCCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: RYNQZAUYSQLOBE-IDTAVKCVSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29410
Assay: Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 2 by Lineweaver-Burk plot analysis
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 609.38, ALogP 0.65, HBA 15, HBD 7, PSA 279.13, QED 0.09
Compound (SMILES): CCC1C(O)NC(=O)C2=CN([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C=C[C@H]21
InChIKey: GPKGHGFRXKZDLY-HFGUQBLFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of beef brain NADP-dependent aldehyde reductase using p-nitrobenzaldehyde by competitive inhibition assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 815.52, ALogP -2.35, HBA 20, HBD 10, PSA 370.39, QED 0.09
Compound (SMILES): CCCCCCCCC1C(O)NC(=O)C2=CN([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C=C[C@H]21
InChIKey: WOLJRDKBBGJKFR-MKXXBDDJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of beef brain NADP-dependent aldehyde reductase using p-nitrobenzaldehyde by competitive inhibition assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 899.68, ALogP -0.01, HBA 20, HBD 10, PSA 370.39, QED 0.07
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](N3C=C[C@@H]4C(=C3)C(=O)NC(O)C4Cc3ccccc3)[C@H](O)[C@@H]2O)[C@H]1O
InChIKey: SBJHDVMGXNABNN-PBPJNBCPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of beef brain NADP-dependent aldehyde reductase using p-nitrobenzaldehyde by competitive inhibition assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 877.59, ALogP -1.52, HBA 20, HBD 10, PSA 370.39, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](N3C=C[C@@H]4C(=C3)C(=O)NC(O)C4c3ccccc3)[C@H](O)[C@@H]2O)[C@H]1O
InChIKey: SNSPABLDKKAASH-UZLXVSOXSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of beef brain NADP-dependent aldehyde reductase using p-nitrobenzaldehyde by competitive inhibition assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 863.56, ALogP -1.6, HBA 20, HBD 10, PSA 370.39, QED 0.09
Compound (SMILES): CC(=O)c1ccc(O)c2ncccc12
InChIKey: HZTCLDNADGMACV-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Sprague-Dawley rat liver COMT after 10 mins using 0.05 uCi [14CH3]-SAM as substrate
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 187.2, ALogP 2.14, HBA 3, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): N#CCc1ccc(O)c2ncccc12
InChIKey: DWKVIBSCIQLUEW-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Sprague-Dawley rat liver COMT after 10 mins using 0.05 uCi [14CH3]-SAM as substrate
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 184.2, ALogP 2.01, HBA 3, HBD 1, PSA 56.91, QED 0.74
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)N)ccc6[nH]5)cc4)cc3)nc2c1
InChIKey: CDZXCJGGJAUGFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 486.54, ALogP 5.13, HBA 5, HBD 6, PSA 166.33, QED 0.14
Compound (SMILES): N=C(N)c1ccc(C2=Cc3ccc(C(=N)N)cc3S2(=O)=O)cc1
InChIKey: TUSGVIMMBQXYEX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 326.38, ALogP 1.54, HBA 4, HBD 4, PSA 133.88, QED 0.5
Compound (SMILES): N=C(N)c1ccc(C2Cc3ccc(C(=N)N)cc3S2(=O)=O)cc1
InChIKey: IKDPZACEIQTRFU-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 328.4, ALogP 1.33, HBA 4, HBD 4, PSA 133.88, QED 0.5
Compound (SMILES): N=C(N)c1ccc2c(c1)S(=O)(=O)C(c1ccc(N)cc1)=C2
InChIKey: SMOBCAGLVZXFCJ-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 299.36, ALogP 1.84, HBA 4, HBD 3, PSA 110.03, QED 0.45
Compound (SMILES): N=C(N)c1ccc(-c2noc3cc(C(=N)N)ccc23)cc1
InChIKey: ISTOPUYFJZVUFI-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 2.06, HBA 4, HBD 4, PSA 125.77, QED 0.43
Compound (SMILES): N=C(N)c1ccc2oc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2c1
InChIKey: MLFRJYOSUAFTGN-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 317.35, ALogP 3.15, HBA 3, HBD 5, PSA 128.67, QED 0.29
Compound (SMILES): N=C(N)c1ccc2c(c1)[nH]c1c3ccc(C(=N)N)cc3sc21
InChIKey: DLQUEGYPJBMVNL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 307.38, ALogP 3.1, HBA 3, HBD 5, PSA 115.53, QED 0.29
Compound (SMILES): N=C(N)c1ccc(-n2cc3ccc(C(=N)N)cc3n2)cc1
InChIKey: GWODBLABCFTQHS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 278.32, ALogP 1.59, HBA 4, HBD 4, PSA 117.56, QED 0.43
Compound (SMILES): N=C(N)c1ccc(-c2cn3cc(C(=N)N)ccc3n2)cc1
InChIKey: RMOWVVABKGNCNT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 278.32, ALogP 1.57, HBA 4, HBD 4, PSA 117.04, QED 0.43
Compound (SMILES): N=C(N)c1ccc(-c2cn3ccc(C(=N)N)cc3n2)cc1
InChIKey: CRYLOBSJBJMXPD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 278.32, ALogP 1.57, HBA 4, HBD 4, PSA 117.04, QED 0.43
Compound (SMILES): N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cn3c2)cc1
InChIKey: CPOSARSRRJROGR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 277.33, ALogP 2.17, HBA 3, HBD 4, PSA 104.15, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)C(=O)O
InChIKey: VIVDMMPNUGOVRE-RDBSUJKOSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4A4
Assay: Inhibition of aminopeptidase B (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 314.43, ALogP 1.26, HBA 4, HBD 4, PSA 112.65, QED 0.54
Compound (SMILES): Cc1[nH]c2ccccc2c1C
InChIKey: PYFVEIDRTLBMHG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AhR (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 145.2, ALogP 2.78, HBA 0, HBD 1, PSA 15.79, QED 0.59
Compound (SMILES): O=c1oc(-c2ccc(-c3ccccc3)cc2)ns1
InChIKey: VWLWWMJRKYMWTH-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 255.3, ALogP 3.43, HBA 4, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): O=c1oc(-c2cc(O)c(O)c(O)c2)ns1
InChIKey: HNZMOJFDTPPLBY-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 227.2, ALogP 0.88, HBA 7, HBD 3, PSA 103.79, QED 0.62
Compound (SMILES): O=c1oc(-c2cccc(-c3ccccc3)c2)ns1
InChIKey: CHDUKBHUHFXUHP-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 255.3, ALogP 3.43, HBA 4, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): O=c1oc(-c2cccc(CN3CCOCC3)c2)ns1
InChIKey: HYDLVNYFLBTQMF-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 278.33, ALogP 1.6, HBA 6, HBD 0, PSA 55.57, QED 0.85
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2nsc(=O)o2)c1
InChIKey: RWRKLVHBVGGNIN-UHFFFAOYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome in intact human Karpas 1106p cells assessed as substrate hydrolysis using Suc-LLVY-(D)-aminoluciferin as substrate after 3 hrs by cell-based Proteasome-Glo assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 236.25, ALogP 1.72, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: JQGYPMFXCALZQK-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 220.21, ALogP 2.71, HBA 5, HBD 0, PSA 91.86, QED 0.44
Compound (SMILES): Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1CC(=O)O
InChIKey: NKMBIRAZOSIZQM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by LTR cleavage assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 356.22, ALogP 4.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): Cc1ccc(-c2c(CC(=O)O)c(C)nc3ccc(Br)cc23)cc1
InChIKey: LNZAPJCSQKWEOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by LTR cleavage assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 370.25, ALogP 4.91, HBA 2, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIKey: MUDAEBWBOLPSTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by LTR cleavage assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.66, ALogP 5.25, HBA 2, HBD 1, PSA 50.19, QED 0.66
Compound (SMILES): Cc1nc2ccccc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIKey: KKMHEKASRMXUNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by LTR cleavage assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 311.77, ALogP 4.49, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(C)C(=O)O
InChIKey: GZHACSHOVRMHTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by LTR cleavage assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.69, ALogP 5.81, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): CCCC(C(=O)O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
InChIKey: PGPXDDXGHYDSGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by LTR cleavage assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 432.75, ALogP 6.59, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): COC(C(=O)O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
InChIKey: BNDPDYQQAJUJPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by LTR cleavage assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.69, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): CO[C@@H](C(=O)O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
InChIKey: BNDPDYQQAJUJPY-GOSISDBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by LTR cleavage assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 420.69, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): CO[C@H](C(=O)O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
InChIKey: BNDPDYQQAJUJPY-SFHVURJKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by displacement assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 420.69, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)C)C(=O)O
InChIKey: RNMUAYDAHDEZHP-FQEVSTJZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by displacement assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.74, ALogP 6.18, HBA 3, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: UXIVWMINNPGARX-FQEVSTJZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by displacement assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.77, ALogP 6.57, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): Cc1nc2ccc(F)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: SSGPKOKMTYJTES-FQEVSTJZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by displacement assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 401.87, ALogP 5.94, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1ccc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2c1
InChIKey: KLZAEMXUPODRQP-NRFANRHFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by displacement assay
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 397.9, ALogP 6.11, HBA 3, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): Cc1nc2ccccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: BCLKGXWEVQRUHG-FQEVSTJZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by displacement assay
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 383.88, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.62
Compound (SMILES): Cc1nc2cc(F)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: ZUVPVFILOYVQAO-FQEVSTJZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to HIV1 integrase by displacement assay
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 401.87, ALogP 5.94, HBA 3, HBD 1, PSA 59.42, QED 0.59