lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2nc(/N=C/c3ccc(O)cc3)sc2c1
InChIKey: KAGUEVACNDTNKQ-CXUHLZMHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]IMPY from beta amyloid (unknown origin) isolated from alzheimer's patient brain homogenates after 2 hr by gamma counting analysis
Measurement: Ki = 34.72 nM (pChEMBL 7.460000038146973)
Descriptors: MW 284.34, ALogP 3.76, HBA 5, HBD 1, PSA 54.71, QED 0.74
Compound (SMILES): COc1ccc2nc(/N=C/c3ccc(Br)cc3)sc2c1
InChIKey: VLMNHXZJFXAYGU-RQZCQDPDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]IMPY from beta amyloid (unknown origin) isolated from alzheimer's patient brain homogenates after 2 hr by gamma counting analysis
Measurement: Ki = 106.46 nM (pChEMBL 6.96999979019165)
Descriptors: MW 347.24, ALogP 4.82, HBA 4, HBD 0, PSA 34.48, QED 0.64
Compound (SMILES): COc1ccc2nc(/N=C/c3ccc([N+](=O)[O-])cc3)sc2c1
InChIKey: IECILIDMVAQLCG-CXUHLZMHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]IMPY from beta amyloid (unknown origin) isolated from alzheimer's patient brain homogenates after 2 hr by gamma counting analysis
Measurement: Ki = 514.65 nM (pChEMBL 6.289999961853027)
Descriptors: MW 313.34, ALogP 3.96, HBA 6, HBD 0, PSA 77.62, QED 0.41
Compound (SMILES): COc1ccc(/C=N/c2nc3ccc(OC)cc3s2)cc1
InChIKey: IJYNFOFJCFTPNR-LICLKQGHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]IMPY from beta amyloid (unknown origin) isolated from alzheimer's patient brain homogenates after 2 hr by gamma counting analysis
Measurement: Ki = 10.82 nM (pChEMBL 7.96999979019165)
Descriptors: MW 298.37, ALogP 4.06, HBA 5, HBD 0, PSA 43.71, QED 0.68
Compound (SMILES): COc1ccc2nc(/N=C/c3ccc(N(C)C)cc3)sc2c1
InChIKey: FKXLYNJCGQGQHT-WOJGMQOQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]IMPY from beta amyloid (unknown origin) isolated from alzheimer's patient brain homogenates after 2 hr by gamma counting analysis
Measurement: Ki = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 311.41, ALogP 4.12, HBA 5, HBD 0, PSA 37.72, QED 0.68
Compound (SMILES): COC1=C(CCNC(C)=O)c2nc3ccccc3c3ccnc(c23)C1=O
InChIKey: ZYSLZTATDFNZBV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of DNA topoisomerase 2 (unknown origin)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 347.37, ALogP 2.86, HBA 5, HBD 1, PSA 81.18, QED 0.73
Compound (SMILES): CCC(=O)NCCC1=C(SC)C(=O)c2nccc3c2c1nc1ccccc13
InChIKey: KPOVGYNQEGBEMH-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of DNA topoisomerase 2 (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.47, ALogP 3.97, HBA 5, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): COc1cc(CCNC(=O)C=C(C)C)c2c3c(ccnc13)-c1ccccc1N2
InChIKey: VSRXTBXYVFEZKB-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of DNA topoisomerase 2 (unknown origin)
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.46, ALogP 4.59, HBA 4, HBD 2, PSA 63.25, QED 0.5
Compound (SMILES): C/C=C(\C)C(=O)C(CNCC(=O)O)C1=CC(=O)c2nccc3c2c1nc1ccccc13
InChIKey: CVFBKVWJSBFNFQ-QLKAYGNNSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of DNA topoisomerase 2 (unknown origin)
Measurement: IC50 = 3749 nM (pChEMBL 5.429999828338623)
Descriptors: MW 415.45, ALogP 3.19, HBA 6, HBD 2, PSA 109.25, QED 0.45
Compound (SMILES): CC(C)(O)CC(=O)C(CNCC=O)C1=CC(=O)c2nccc3c2c1nc1ccccc13
InChIKey: GWPWVCALQLLWNF-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of DNA topoisomerase 2 (unknown origin)
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 417.47, ALogP 2.5, HBA 7, HBD 2, PSA 109.25, QED 0.33
Compound (SMILES): CC(C)=CC(=O)C(CNCC(=O)O)C1=CC(=O)c2nccc3c2c1nc1ccccc13
InChIKey: ZENQEEUOPSWDME-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of DNA topoisomerase 2 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 415.45, ALogP 3.19, HBA 6, HBD 2, PSA 109.25, QED 0.45
Compound (SMILES): C/C=C(\C)C(=O)C(CNCC=O)C1=CC(=O)c2nccc3c2c1nc1ccccc13
InChIKey: TUGFWGXRDRSBQN-LZWSPWQCSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of DNA topoisomerase 2 (unknown origin)
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 399.45, ALogP 3.3, HBA 6, HBD 1, PSA 89.02, QED 0.28
Compound (SMILES): CC(C)=CC(=O)C(CNCC=O)C1=CC(=O)c2nccc3c2c1nc1ccccc13
InChIKey: NTXMWMRNTPFFJO-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of DNA topoisomerase 2 (unknown origin)
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 399.45, ALogP 3.3, HBA 6, HBD 1, PSA 89.02, QED 0.28
Compound (SMILES): Oc1c(/C=C/c2ccccc2)ccc2ccccc12
InChIKey: SSGQQSMOTPMSLA-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in Rattus norvegicus Rat basophil leukemia cells (RBL) cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 246.31, ALogP 4.72, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): CC(C)(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: XLHAWQAGMMFFQO-AWCRTANDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 731.76, ALogP 1.53, HBA 9, HBD 8, PSA 263.55, QED 0.1
Compound (SMILES): Cc1ncc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c(-c2ccc(Cl)cc2)n1
InChIKey: DOEJXVPWGCWZNU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1 NS5B polymerases lacking C-terminal 47 amino acid residues expressed in Escherichia coli after 60 min
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 571.05, ALogP 8.04, HBA 6, HBD 1, PSA 90.13, QED 0.21
Compound (SMILES): O=C1NC(CCc2ccccc2)C(O)C(Cc2ccccc2)N1
InChIKey: FUDUYBXLEUOWMF-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 310.4, ALogP 2.27, HBA 2, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): O=C1N(Cc2ccccc2)C(Cc2ccccc2)C(O)C(C(Br)Cc2ccccc2)N1Cc1ccccc1
InChIKey: HZQKKLCDSRMIMN-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 569.54, ALogP 6.47, HBA 2, HBD 1, PSA 43.78, QED 0.23
Compound (SMILES): O=C1N(Cc2cccc3ccccc23)C(Cc2ccccc2)C(O)C(C(F)Cc2ccccc2)N1Cc1cccc2ccccc12
InChIKey: PBVJWTZUJFGJPL-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 608.76, ALogP 8.35, HBA 2, HBD 1, PSA 43.78, QED 0.18
Compound (SMILES): O=C1NC(C(O)Cc2ccccc2)C(O)C(Cc2ccccc2)N1Cc1ccccc1
InChIKey: QSKGZBATWUYUIC-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 416.52, ALogP 3.16, HBA 3, HBD 3, PSA 72.8, QED 0.55
Compound (SMILES): O=C1NC(CCc2ccccc2)C(O)C(Cc2ccccc2)N1Cc1ccccc1
InChIKey: OVTFTTYZDSKPMS-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 400.52, ALogP 4.19, HBA 2, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): N#Cc1cccc(CN2C(=O)NC(CCc3ccccc3)C(O)C2Cc2ccccc2)c1
InChIKey: KVIQOVBLAYGLMI-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 425.53, ALogP 4.06, HBA 3, HBD 2, PSA 76.36, QED 0.6
Compound (SMILES): Nc1cccc(CN2C(=O)NC(CCc3ccccc3)C(O)C2Cc2ccccc2)c1
InChIKey: JZUOZVFRPLKQLG-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.54, ALogP 3.77, HBA 3, HBD 3, PSA 78.59, QED 0.51
Compound (SMILES): Nc1cccc(CN2C(=O)NC(Cc3ccccc3)C(O)C2CCc2ccccc2)c1
InChIKey: BYSNQIHTZQPUDU-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 415.54, ALogP 3.77, HBA 3, HBD 3, PSA 78.59, QED 0.51
Compound (SMILES): N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)c1
InChIKey: MHLVDKMRDDJFBG-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 540.67, ALogP 5.84, HBA 4, HBD 1, PSA 91.36, QED 0.29
Compound (SMILES): CC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(C)=O)c3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)c1
InChIKey: PRIFHIRAJRKFRJ-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 574.72, ALogP 6.5, HBA 4, HBD 1, PSA 77.92, QED 0.21
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)c1
InChIKey: KYTKGYRYFOOIRX-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.08913 nM (pChEMBL 10.050000190734863)
Descriptors: MW 576.7, ALogP 4.3, HBA 4, HBD 3, PSA 129.96, QED 0.25
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)C(Cc3ccc(F)cc3)C(O)C2CCc2ccc(F)cc2)c1
InChIKey: HHKWKXOCHWLVQU-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 612.68, ALogP 4.57, HBA 4, HBD 3, PSA 129.96, QED 0.23
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)C(Cc3ccc(F)c(F)c3)C(O)C2CCc2ccc(F)c(F)c2)c1
InChIKey: CMBKNLUUKVNRNH-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.1514 nM (pChEMBL 9.819999694824219)
Descriptors: MW 648.66, ALogP 4.85, HBA 4, HBD 3, PSA 129.96, QED 0.2
Compound (SMILES): N/C(=N/O)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N\O)c3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)c1
InChIKey: SMPFVGOGVVEABT-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 606.73, ALogP 4.29, HBA 6, HBD 5, PSA 161, QED 0.07
Compound (SMILES): N/C(=N/O)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N\O)c3)C(Cc3ccc(F)cc3)C(O)C2CCc2ccc(F)cc2)c1
InChIKey: GNPYXBMOZFIQNG-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 642.71, ALogP 4.57, HBA 6, HBD 5, PSA 161, QED 0.07
Compound (SMILES): N/C(=N/O)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N\O)c3)C(Cc3ccc(F)c(F)c3)C(O)C2CCc2ccc(F)c(F)c2)c1
InChIKey: JOOIRGLUJVFIDO-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 678.69, ALogP 4.84, HBA 6, HBD 5, PSA 161, QED 0.05
Compound (SMILES): N/C(=N/O)c1cc(CN2C(=O)N(Cc3ccc(F)c(/C(N)=N\O)c3)C(Cc3ccc(F)c(F)c3)C(O)C2CCc2ccccc2)ccc1F
InChIKey: WGXZBDQOFJWVQG-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.06026 nM (pChEMBL 10.220000267028809)
Descriptors: MW 678.69, ALogP 4.84, HBA 6, HBD 5, PSA 161, QED 0.05
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3cccc(N)c3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)c1
InChIKey: DEUMEBDEWJOWGT-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 520.68, ALogP 5.26, HBA 4, HBD 3, PSA 95.82, QED 0.26
Compound (SMILES): Nc1ccc(CN2C(=O)N(Cc3ccc(N)c(F)c3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)cc1F
InChIKey: FZEXAWHANIIKFQ-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 556.66, ALogP 5.54, HBA 4, HBD 3, PSA 95.82, QED 0.24
Compound (SMILES): CCCn1cnc(N)c2ncnc1-2
InChIKey: JLXQFMRFJJEIIQ-UHFFFAOYSA-N
Target: DNA-3-methyladenine glycosylase 1 (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05100
Assay: Inhibition of Escherichia coli DNA-3-methyladenine glycosylase 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 177.21, ALogP 0.77, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CCn1cnc(N)c2ncnc1-2
InChIKey: SDAWCCIAGJBZBM-UHFFFAOYSA-N
Target: DNA-3-methyladenine glycosylase 1 (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05100
Assay: Inhibition of Escherichia coli DNA-3-methyladenine glycosylase 1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 163.18, ALogP 0.38, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): Nc1ncn(Cc2ccccc2)c2ncnc1-2
InChIKey: ZRRXJVVXTVXDII-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 225.25, ALogP 1.41, HBA 5, HBD 1, PSA 69.62, QED 0.72
Compound (SMILES): CCCCn1cnc(N)c2ncnc1-2
InChIKey: ZMPHCGXTTKSPRB-UHFFFAOYSA-N
Target: DNA-3-methyladenine glycosylase 1 (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05100
Assay: Inhibition of Escherichia coli DNA-3-methyladenine glycosylase 1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 191.24, ALogP 1.16, HBA 5, HBD 1, PSA 69.62, QED 0.79
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1c-2cccc1[N+](=O)[O-]
InChIKey: OYTPXCNPHCBFOT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 500.39, ALogP 5.37, HBA 6, HBD 1, PSA 93.3, QED 0.38
Compound (SMILES): CCCCCn1nc(C(=O)NN2CCCCC2)cc1-c1ccccc1
InChIKey: HSVCZCAJQDZYMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 256.45 nM (pChEMBL 6.590000152587891)
Descriptors: MW 340.47, ALogP 3.87, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): CCCCCCCn1nc(C(=O)NN2CCCCC2)cc1-c1ccccc1
InChIKey: CETZMRBZZCWBAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 327.34 nM (pChEMBL 6.489999771118164)
Descriptors: MW 368.53, ALogP 4.65, HBA 4, HBD 1, PSA 50.16, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCC23CC4CC(CC(C4)C2)C3)nn(CCCCCCl)c1-c1ccccc1
InChIKey: YCSPWMPBFWQFTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 5.984 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.06, ALogP 6.21, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(C)c1-c1ccc(Cl)cc1
InChIKey: QZPGHFXQQXHGEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 332.84, ALogP 3.18, HBA 4, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): Cc1c(NC(=O)N2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: OKFVHQOOPINIEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 46.99 nM (pChEMBL 7.329999923706055)
Descriptors: MW 508.25, ALogP 6.93, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc([N+](=O)[O-])ccc1-2
InChIKey: HOQMFRXDGJEXPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 62.95 nM (pChEMBL 7.199999809265137)
Descriptors: MW 500.39, ALogP 5.37, HBA 6, HBD 1, PSA 93.3, QED 0.38
Compound (SMILES): O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1CO
InChIKey: ZRJXRICFWLDCDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 5.998 nM (pChEMBL 8.220000267028809)
Descriptors: MW 523.26, ALogP 6.16, HBA 4, HBD 2, PSA 67.15, QED 0.42
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccsc3)cc2)nn(CCCCCCl)c1-c1ccccc1
InChIKey: GKGNNZNHKIBWOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 19.82 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.03, ALogP 7.25, HBA 4, HBD 1, PSA 46.92, QED 0.21
Compound (SMILES): Cc1c(C(=O)N(C)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: YISUQIDKCAULIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 515.24, ALogP 7.19, HBA 3, HBD 0, PSA 38.13, QED 0.29
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1Br
InChIKey: GEGJABYLALYXFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 510.22, ALogP 4.89, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): COCc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1C1C2(C)CCC(C2)C1(C)C
InChIKey: BYNMFBSZECDGSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 518.53, ALogP 7.32, HBA 4, HBD 1, PSA 56.15, QED 0.44
Compound (SMILES): COc1ccc(-c2c(F)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: SKFVVHBSUDLZAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 463.34, ALogP 5.12, HBA 5, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NC3CC4CCC3(C)C4(C)C)c(C)c2-c2ccc(Cl)c(C)c2)cc1
InChIKey: KREWVKHFEXJRTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 399.9 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.09, ALogP 7.12, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: KZUJJPCTENPKOE-XBXARRHUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: EC50 = 16870 nM (pChEMBL 4.769999980926514)
Descriptors: MW 299.33, ALogP 2.18, HBA 4, HBD 4, PSA 89.79, QED 0.5
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: XEMOVRYQMGXSLS-LVDDQXARSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 373.36, ALogP 1.42, HBA 7, HBD 5, PSA 136.32, QED 0.29
Compound (SMILES): CCCc1nc(N2CCCC2)nc2c1Nc1ccccc1S2
InChIKey: MDILITCSDMQJIE-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) 15-lipoxygenase activity assessed as decrease in peroxide formation using linoleic acid as substrate preincubated with enzyme for 5 min prior to substrate addition measured after 7 min by MBTH-DMAB method
Measurement: Ki = 1845 nM (pChEMBL 5.730000019073486)
Descriptors: MW 312.44, ALogP 4.24, HBA 5, HBD 1, PSA 41.05, QED 0.73
Compound (SMILES): CCCc1nc(N2CCCCC2)nc2c1Nc1ccccc1S2
InChIKey: KOCBZFXZZPFZPW-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) 15-lipoxygenase activity assessed as decrease in peroxide formation using linoleic acid as substrate preincubated with enzyme for 5 min prior to substrate addition measured after 7 min by MBTH-DMAB method
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 326.47, ALogP 4.63, HBA 5, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): CCCc1nc(N2CCC(C)CC2)nc2c1Nc1ccccc1S2
InChIKey: BSRCTCMREBPJCR-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Competitive inhibition of Glycine max (soybean) 15-lipoxygenase activity using linoleic acid as substrate by Lineweaver-burk plot analysis
Measurement: IC50 = 86300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 340.5, ALogP 4.87, HBA 5, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): CCCc1nc(N2CCOCC2)nc2c1Nc1ccccc1S2
InChIKey: HLWIZXOLXQOJIH-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) 15-lipoxygenase activity assessed as decrease in peroxide formation using linoleic acid as substrate preincubated with enzyme for 5 min prior to substrate addition measured after 7 min by MBTH-DMAB method
Measurement: Ki = 2011 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.44, ALogP 3.47, HBA 6, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): CCCc1nc(N2CCN(c3ccccc3)CC2)nc2c1Nc1ccccc1S2
InChIKey: IYHXJDKANDBYQG-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) 15-lipoxygenase activity assessed as decrease in peroxide formation using linoleic acid as substrate preincubated with enzyme for 5 min prior to substrate addition measured after 7 min by MBTH-DMAB method
Measurement: Ki = 1163 nM (pChEMBL 5.929999828338623)
Descriptors: MW 403.56, ALogP 4.96, HBA 6, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): CCCc1nc(N2CCN(C)CC2)nc2c1Nc1ccccc1S2
InChIKey: DXYDTHWIVOJBPB-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Competitive inhibition of Glycine max (soybean) 15-lipoxygenase activity using linoleic acid as substrate by Lineweaver-burk plot analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.48, ALogP 3.39, HBA 6, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): CCN1C[C@]2(COC)CC[C@H](O)[C@]34C1[C@@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC
InChIKey: JVBLTQQBEQQLEV-QUDCWMOVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity of Norditerpenoid Alkaloids at rat neuronal alpha7-type nicotinic acetylcholine receptor
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 467.6, ALogP 0.27, HBA 8, HBD 3, PSA 100.85, QED 0.51
Compound (SMILES): COc1cccc2oc(C(=O)O)c(C)c12
InChIKey: MBJKFAUPYMUFOV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 206.2, ALogP 2.45, HBA 3, HBD 1, PSA 59.67, QED 0.82
Compound (SMILES): Cc1c(C(=O)O)oc2cccc(OCc3ccccc3)c12
InChIKey: KNEMRZPIQXICQF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 282.3, ALogP 4.02, HBA 3, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Cc1c(C(=O)O)oc2cccc(OCc3ccc4nsnc4c3)c12
InChIKey: CZCPERJVDUPGST-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]ET-1 from ETB receptor in Sprague-Dawley Rattus norvegicus (rat) myocardium after 1 hr
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 340.36, ALogP 4.02, HBA 6, HBD 1, PSA 85.45, QED 0.6
Compound (SMILES): Cc1c(C(=O)O)oc2cccc(OCc3ccc4nonc4c3)c12
InChIKey: CMIBWCCRWSUGLJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]ET-1 from ETB receptor in Sprague-Dawley Rattus norvegicus (rat) myocardium after 1 hr
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 324.29, ALogP 3.55, HBA 6, HBD 1, PSA 98.59, QED 0.61
Compound (SMILES): CC(=O)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIKey: QRWIOGIAJQSZGG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1 NS5B polymerases lacking C-terminal 47 amino acid residues expressed in Escherichia coli after 60 min
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 640.11, ALogP 8.22, HBA 6, HBD 2, PSA 110.52, QED 0.18
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIKey: KKPFTLHGRWHJGM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1 NS5B polymerases lacking C-terminal 47 amino acid residues expressed in Escherichia coli after 60 min
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 598.07, ALogP 8.04, HBA 5, HBD 2, PSA 107.44, QED 0.19
Compound (SMILES): CNc1cccc(CN2C(=O)N(Cc3cccc(NC)c3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)c1
InChIKey: ZCFIQBOFDHNLOI-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 548.73, ALogP 6.18, HBA 4, HBD 3, PSA 67.84, QED 0.21
Compound (SMILES): O=C1N(Cc2cccc(-n3cccn3)c2)C(CCc2ccccc2)C(O)C(Cc2ccccc2)N1Cc1cccc(-n2cccn2)c1
InChIKey: BNJAFZYKRYBFLX-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 622.77, ALogP 6.47, HBA 6, HBD 1, PSA 79.42, QED 0.18
Compound (SMILES): O=C1N(Cc2ccc3[nH]ncc3c2)C(CCc2ccccc2)C(O)C(Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: XYUHJAIPECDEBR-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.06026 nM (pChEMBL 10.220000267028809)
Descriptors: MW 570.7, ALogP 5.85, HBA 4, HBD 3, PSA 101.14, QED 0.2
Compound (SMILES): Cc1n[nH]c2ccc(CN3C(=O)N(Cc4ccc5[nH]nc(C)c5c4)C(Cc4ccccc4)C(O)C3CCc3ccccc3)cc12
InChIKey: MCGUXOJCMTXXSP-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 598.75, ALogP 6.47, HBA 4, HBD 3, PSA 101.14, QED 0.18
Compound (SMILES): Nc1n[nH]c2ccc(CN3C(=O)N(Cc4ccc5[nH]nc(N)c5c4)C(Cc4ccccc4)C(O)C3CCc3ccccc3)cc12
InChIKey: IWRWYUHCNLAARG-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.0302 nM (pChEMBL 10.520000457763672)
Descriptors: MW 600.73, ALogP 5.02, HBA 6, HBD 5, PSA 153.18, QED 0.16
Compound (SMILES): O=C1N(Cc2cccc(O)c2)C(Cc2ccccc2)C(O)C(C(F)Cc2ccccc2)N1Cc1cccc(O)c1
InChIKey: BEOBTSDHZXSZDU-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.64, ALogP 5.46, HBA 4, HBD 3, PSA 84.24, QED 0.26
Compound (SMILES): O=C1N(Cc2cccc(CO)c2)C(Cc2ccccc2)C(O)C(C(Br)Cc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: YZNMWSWYDOVEJX-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 629.6, ALogP 5.46, HBA 4, HBD 3, PSA 84.24, QED 0.19
Compound (SMILES): N#Cc1cc(CN2C(=O)NC(CCc3ccccc3)C(O)C2Cc2ccccc2)ccc1F
InChIKey: DIKLLMZRODYYHG-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.52, ALogP 4.2, HBA 3, HBD 2, PSA 76.36, QED 0.57
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)NC(CCc3ccccc3)C(O)C2Cc2ccccc2)c1
InChIKey: LEKZXRMIXMQSLA-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 443.55, ALogP 3.28, HBA 3, HBD 3, PSA 95.66, QED 0.5
Compound (SMILES): NC(=O)c1cc(CN2C(=O)NC(CCc3ccccc3)C(O)C2Cc2ccccc2)ccc1F
InChIKey: BYUFDGDDUGMMBF-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.54, ALogP 3.42, HBA 3, HBD 3, PSA 95.66, QED 0.48
Compound (SMILES): N/C(=N/O)c1cccc(CN2C(=O)NC(CCc3ccccc3)C(O)C2Cc2ccccc2)c1
InChIKey: KEXFGVLHSFYUMX-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 458.56, ALogP 3.28, HBA 4, HBD 4, PSA 111.18, QED 0.18
Compound (SMILES): N/C(=N/O)c1cc(CN2C(=O)NC(CCc3ccccc3)C(O)C2Cc2ccccc2)ccc1F
InChIKey: CQSGSDFMSJPVGT-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 476.55, ALogP 3.42, HBA 4, HBD 4, PSA 111.18, QED 0.17
Compound (SMILES): Cc1n[nH]c2ccc(CN3C(=O)NC(CCc4ccccc4)C(O)C3Cc3ccccc3)cc12
InChIKey: JALUYHXLIZTRMT-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 454.57, ALogP 4.37, HBA 3, HBD 3, PSA 81.25, QED 0.39
Compound (SMILES): O=C1NC(CCc2ccccc2)C(O)C(Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: CAYCFGZWKLCWDQ-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 440.55, ALogP 4.06, HBA 3, HBD 3, PSA 81.25, QED 0.41
Compound (SMILES): N#Cc1cc(CN2C(=O)N(Cc3ccccc3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)ccc1F
InChIKey: MWIIDEOQBAQTQT-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 533.65, ALogP 6.11, HBA 3, HBD 1, PSA 67.57, QED 0.28
Compound (SMILES): N#Cc1cc(CN2C(=O)N(Cc3ccccc3)C(CCc3ccccc3)C(O)C2Cc2ccccc2)ccc1F
InChIKey: DGXSQEWJDPUAGM-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 533.65, ALogP 6.11, HBA 3, HBD 1, PSA 67.57, QED 0.28
Compound (SMILES): Nc1n[nH]c2cc(CN3C(=O)N(Cc4ccccc4)C(Cc4ccccc4)C(O)C3CCc3ccccc3)ccc12
InChIKey: NPCSGSUMNVYJSB-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 545.69, ALogP 5.56, HBA 4, HBD 3, PSA 98.48, QED 0.23
Compound (SMILES): Nc1n[nH]c2ccc(CN3C(=O)N(Cc4ccccc4)C(CCc4ccccc4)C(O)C3Cc3ccccc3)cc12
InChIKey: QYRBHDADFBLWJR-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 545.69, ALogP 5.56, HBA 4, HBD 3, PSA 98.48, QED 0.23
Compound (SMILES): Cc1n[nH]c2cc(CN3C(=O)N(Cc4cccc(N)c4)C(Cc4ccccc4)C(O)C3CCc3ccccc3)ccc12
InChIKey: VKSMOUZOXZTHNT-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 559.71, ALogP 5.86, HBA 4, HBD 3, PSA 98.48, QED 0.2
Compound (SMILES): N#Cc1cccc(CN2C(=O)N(Cc3cccc(N)c3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)c1
InChIKey: DFGJLUJLBXTMOK-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 530.67, ALogP 5.55, HBA 4, HBD 2, PSA 93.59, QED 0.28
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4c(N)n[nH]c4c3)C(CCc3ccccc3)C(O)C2Cc2ccccc2)c1
InChIKey: FRHCSYHLGWHLJB-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 560.7, ALogP 5.14, HBA 5, HBD 4, PSA 124.5, QED 0.19
Compound (SMILES): O=C1N(Cc2cccc3ccccc23)C(Cc2ccccc2)C(O)C(C(Br)Cc2ccccc2)N1Cc1cccc2ccccc12
InChIKey: ULCDVWDXJDWVKK-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 669.66, ALogP 8.78, HBA 2, HBD 1, PSA 43.78, QED 0.16
Compound (SMILES): N#Cc1cccc(CN2C(=O)N(Cc3cccc(C#N)c3)C(Cc3cccc(F)c3)C(O)C2CCc2ccc(F)cc2)c1
InChIKey: XBOOEEXYMJOKSD-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 576.65, ALogP 6.12, HBA 4, HBD 1, PSA 91.36, QED 0.26
Compound (SMILES): Nc1cc(CN2C(=O)N(Cc3ccc(F)c(N)c3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)ccc1F
InChIKey: UVBAPKJSTSROOR-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 556.66, ALogP 5.54, HBA 4, HBD 3, PSA 95.82, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(CN3C(=O)N(Cc4cccc(NC(=O)c5ccc(C)cn5)c4)C(Cc4ccccc4)C(O)C3CCc3ccccc3)c2)nc1
InChIKey: KJSCXVXFOAVQHM-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 758.92, ALogP 8.01, HBA 6, HBD 3, PSA 127.76, QED 0.11
Compound (SMILES): CN1C=CSC1C(=O)Nc1cccc(CN2C(=O)N(Cc3cccc(NC(=O)C4SC=CN4C)c3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)c1
InChIKey: GSBLYOIDLBBBHQ-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.0302 nM (pChEMBL 10.520000457763672)
Descriptors: MW 775.01, ALogP 6.93, HBA 8, HBD 3, PSA 108.46, QED 0.13
Compound (SMILES): O=C1NC(Cc2ccccc2)C(O)C(CCc2ccccc2)N1Cc1ccc2cn[nH]c2c1
InChIKey: WOPZHLIQUJZXKB-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 440.55, ALogP 4.06, HBA 3, HBD 3, PSA 81.25, QED 0.41
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4cn[nH]c4c3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)c1
InChIKey: ZYLFWZWRSRMGBQ-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 545.69, ALogP 5.56, HBA 4, HBD 3, PSA 98.48, QED 0.21
Compound (SMILES): NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(N)c3)C(Cc3ccccc3)C(O)C2CCc2ccccc2)c1
InChIKey: DOGRITFNUGZZKZ-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 0.06026 nM (pChEMBL 10.220000267028809)
Descriptors: MW 548.69, ALogP 4.78, HBA 4, HBD 3, PSA 112.89, QED 0.25
Compound (SMILES): O=C1N(Cc2ccccc2)C(CCc2ccccc2)C(O)C(Cc2ccccc2)N1Cc1ccccc1
InChIKey: DZTSJPNBPICINL-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.65, ALogP 6.1, HBA 2, HBD 1, PSA 43.78, QED 0.31
Compound (SMILES): O=C1N(Cc2cccc3ccccc23)C(CCc2ccccc2)C(O)C(Cc2ccccc2)N1Cc1cccc2ccccc12
InChIKey: DWUNGKZIZFMQAI-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 590.77, ALogP 8.4, HBA 2, HBD 1, PSA 43.78, QED 0.18
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)c1ccncc1
InChIKey: COSOIDVYPRKBNX-OZOLYBCPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 265.32, ALogP 2.9, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): O=C(CC1(O)C2C3CC4C5C3C1C5C(O)(CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C42)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: VUZPTVYZRADWNK-CANNGTFESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type C-South African Human immunodeficiency virus 1 protease using chromogenic peptide H-1048 as substrate by UV spectrophotometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 568.59, ALogP -1.31, HBA 8, HBD 8, PSA 230.62, QED 0.15
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)CC1(O)C2C3CC4C5C3C1C5C(O)(CC(=O)N1CCC[C@H]1C(=O)O)C42
InChIKey: VCNVVYOSVRDBLH-GDMODBLDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type C-South African Human immunodeficiency virus 1 protease using chromogenic peptide H-1048 as substrate by UV spectrophotometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 488.54, ALogP -0.23, HBA 6, HBD 4, PSA 155.68, QED 0.4
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CC1(O)C2C3CC4C5C3C1C5C(O)(CC(=O)N1CCC[C@H]1C(N)=O)C42
InChIKey: HUFHHDLDMMGGEU-GDMODBLDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type C-South African Human immunodeficiency virus 1 protease using chromogenic peptide H-1048 as substrate by UV spectrophotometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 486.57, ALogP -1.43, HBA 6, HBD 4, PSA 167.26, QED 0.36
Compound (SMILES): O=C(CC1(O)C2C3CC4C5C3C1C5C(O)(CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)C42)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: RJUKAXVOPSXCMP-MSJTWBLVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type C-South African Human immunodeficiency virus 1 protease using chromogenic peptide H-1048 as substrate by UV spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 666.73, ALogP 2.2, HBA 6, HBD 8, PSA 204.84, QED 0.11
Compound (SMILES): O=C(CC1(O)C2C3CC4C5C3C1C5C(O)(CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C42)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: FTGWUUDWGSZPSO-RHMURZCASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type C-South African Human immunodeficiency virus 1 protease using chromogenic peptide H-1048 as substrate by UV spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 620.66, ALogP 0.65, HBA 8, HBD 8, PSA 213.72, QED 0.17
Compound (SMILES): O=C(O)CN(Cc1ccccc1)C(=O)CC1(O)C2C3CC4C5C3C1C5C(O)(CC(=O)N(CC(=O)O)Cc1ccccc1)C42
InChIKey: CQGLXRMFQJOSDY-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type C-South African Human immunodeficiency virus 1 protease using chromogenic peptide H-1048 as substrate by UV spectrophotometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 588.66, ALogP 1.84, HBA 6, HBD 4, PSA 155.68, QED 0.29
Compound (SMILES): O=C(CC1(O)C2C3CC4C5C3C1C5C(O)(CC(=O)N[C@H](C(=O)O)c1ccccc1)C42)N[C@H](C(=O)O)c1ccccc1
InChIKey: QTERSSITGOVAHF-XMPYWSPBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type C-South African Human immunodeficiency virus 1 protease using chromogenic peptide H-1048 as substrate by UV spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 560.6, ALogP 1.5, HBA 6, HBD 6, PSA 173.26, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)CC1(O)C2C3CC4C5C3C1C5C(O)(CC(=O)N[C@H](C(=O)O)C(C)C)C42)C(=O)O
InChIKey: HWRLMRCTKGNUTF-HHBMQTEVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type C-South African Human immunodeficiency virus 1 protease using chromogenic peptide H-1048 as substrate by UV spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.57, ALogP 0.07, HBA 6, HBD 6, PSA 173.26, QED 0.25
Compound (SMILES): O=C(CC1(O)C2C3CC4C5C3C1C5C(O)(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C42)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZAWFTZALOMZTLH-RHMURZCASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type C-South African Human immunodeficiency virus 1 protease using chromogenic peptide H-1048 as substrate by UV spectrophotometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 588.66, ALogP 1.24, HBA 6, HBD 6, PSA 173.26, QED 0.21
Compound (SMILES): CC(C)[C@H](NC12OC3(O)C4C5CC(C6C5C3C61)C42)C(=O)N[C@@H](C)C(=O)O
InChIKey: RPQXWTFRMBIGMW-ANRDXKCCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type C-South African Human immunodeficiency virus 1 protease
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.43, ALogP -0.01, HBA 5, HBD 4, PSA 107.89, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC12NC(=O)C3(O)C4C5CC(C6C5C3C61)C42)C(=O)N[C@@H](CO)C(=O)O
InChIKey: CEGLZRHXGXETSC-JETBFYLOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type C-South African Human immunodeficiency virus 1 protease
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 619.67, ALogP -2.65, HBA 9, HBD 9, PSA 243.49, QED 0.09
Compound (SMILES): Cc1ccc(-n2ncnc2-c2nc3ccccc3nc2NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2S)cc1
InChIKey: XHSSOSLCJMARSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity using [32P]5'end-labeled linear 21 mer as substrate incubated for 30 min prior to substrate addition measured after 1 hr
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 628.14, ALogP 6.18, HBA 9, HBD 3, PSA 131.76, QED 0.18
Compound (SMILES): O=S(=O)(/C=C/c1ccc(O)c(O)c1O)CS(=O)(=O)/C=C/c1ccc(O)c(O)c1O
InChIKey: BVWYSWOIEPYAAS-KQQUZDAGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity using [32P]5'end-labeled linear 21 mer as substrate incubated for 30 min prior to substrate addition measured after 1 hr
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.44, ALogP 1.35, HBA 10, HBD 6, PSA 189.66, QED 0.35
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(F)cc1)=NS2(=O)=O
InChIKey: WSPJHIYUYPWFLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity using [32P]5'end-labeled linear 21 mer as substrate incubated for 30 min prior to substrate addition measured after 1 hr
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 369.83, ALogP 3.86, HBA 4, HBD 0, PSA 63.57, QED 0.75
Compound (SMILES): CC(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: JFVFSYGQPDGHQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity using [32P]5'end-labeled linear 21 mer as substrate incubated for 30 min prior to substrate addition measured after 1 hr
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 319.34, ALogP 1.68, HBA 5, HBD 2, PSA 84.22, QED 0.9
Compound (SMILES): O=C1NC(=S)SC1NS(=O)(=O)c1ccc(/N=N/c2ncccn2)cc1
InChIKey: CUZQEDFANCGLNC-ISLYRVAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity using [32P]5'end-labeled linear 21 mer as substrate incubated for 30 min prior to substrate addition measured after 1 hr
Measurement: IC50 = 14120 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.46, ALogP 1.64, HBA 9, HBD 2, PSA 125.77, QED 0.58