lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C3CCCN3C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: FKLLOBGCMPASPJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 582.66, ALogP 3.39, HBA 9, HBD 2, PSA 123.24, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C3CCCCN3C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: FNHOMRUJSBDFQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 596.69, ALogP 3.78, HBA 9, HBD 2, PSA 123.24, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(C)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: KWCSAJCODOPDPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 22.12 nM (pChEMBL 7.659999847412109)
Descriptors: MW 570.65, ALogP 3.24, HBA 9, HBD 2, PSA 123.24, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(C(C)C)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HXABAPFOIPDXTC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 24.83 nM (pChEMBL 7.610000133514404)
Descriptors: MW 598.71, ALogP 3.88, HBA 9, HBD 2, PSA 123.24, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(C(C)CC)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: KPSAQFTWIFWIHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 10.18 nM (pChEMBL 7.989999771118164)
Descriptors: MW 612.74, ALogP 4.27, HBA 9, HBD 2, PSA 123.24, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(c3ccccc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: BMYOQJPJJPXZBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 77.19 nM (pChEMBL 7.110000133514404)
Descriptors: MW 632.73, ALogP 4.6, HBA 9, HBD 2, PSA 123.24, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)CN(c3ccccc3)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ULXMPRHXSCCKLM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 618.7, ALogP 4.43, HBA 9, HBD 2, PSA 123.24, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(Cc3ccccc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: WFYWZAOVBXVYRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 646.75, ALogP 4.47, HBA 9, HBD 2, PSA 123.24, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(Cc3ccc(OC)cc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: BFCDQACTJVOXQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 33.95 nM (pChEMBL 7.46999979019165)
Descriptors: MW 676.78, ALogP 4.48, HBA 10, HBD 2, PSA 132.47, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(Cc3ccc(Cl)cc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: PRYOMGLDNWMVAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR kinase (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 37.37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 681.2, ALogP 5.12, HBA 9, HBD 2, PSA 123.24, QED 0.23
Compound (SMILES): COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3
InChIKey: OYKZKGBMHATGTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 HXB2 full length amino terminal 6-HIs tagged integrase expressed in Escherichia coli using [3H]thymidine-labeled DNA/biotinylated ds-DNA as substrate assessed as inhibition of strand transfer after 50 mins by scintillation proximity assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 341.34, ALogP 2.62, HBA 5, HBD 1, PSA 67.59, QED 0.74
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1[N+](=O)[O-]
InChIKey: YNXHSEQWGIQPAF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate by spectrofluorometer analysis
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): O=c1c2ccccc2sn1C1CCCCC1
InChIKey: KKUXIXMLNAPJIV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 233.34, ALogP 3.57, HBA 3, HBD 0, PSA 22, QED 0.74
Compound (SMILES): CC(C)Cn1sc2ccccc2c1=O
InChIKey: JZMXCENGODLQED-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 207.3, ALogP 2.72, HBA 3, HBD 0, PSA 22, QED 0.74
Compound (SMILES): COc1ccc(-c2csc(-c3cccc(NC(=O)C4CC4)c3)n2)cc1
InChIKey: MUSGQAWBFRVLPG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.44, ALogP 4.83, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1ccco1
InChIKey: PUHVOLNAUUHQEW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 346.41, ALogP 5.32, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=c1[nH]c2cc(S(=O)(=O)Nc3cccc(-c4csc(-c5ccccc5)n4)c3)ccc2o1
InChIKey: ZSYZSHILFBBEMY-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 449.51, ALogP 4.71, HBA 6, HBD 2, PSA 105.06, QED 0.4
Compound (SMILES): O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1cccc(=O)[nH]1
InChIKey: DHLWJPIVRDOTFQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.44, ALogP 4.42, HBA 4, HBD 2, PSA 74.85, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(C(=O)Nc3ccc[nH]c3=O)cs2)cc1
InChIKey: XPZJNOSNXAVOTG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.37, ALogP 2.76, HBA 5, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): O=S(=O)(Cc1ccco1)Cc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: IKLNVIPFUUZEEH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 395.51, ALogP 5.19, HBA 5, HBD 0, PSA 60.17, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2csc(-c3ccc(-c4csnn4)cc3)n2)cc1
InChIKey: HETJZTQPCCIZDW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.44, ALogP 4.87, HBA 6, HBD 0, PSA 62.46, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(-c3cnc(N)nc3)cs2)cc1
InChIKey: LVXUYTDWLSTRMV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.34, ALogP 2.86, HBA 6, HBD 1, PSA 73.92, QED 0.8
Compound (SMILES): O=C(CCC(=O)NC1CCCC1)Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIKey: IXXWOGVJWJEFOO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.48, ALogP 3.69, HBA 6, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): O=C(CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1)NCc1ccc2c(c1)OCO2
InChIKey: KDJBJXBIPFHCIK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 477.5, ALogP 3.68, HBA 8, HBD 2, PSA 119.76, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2C1c1ccc2c(c1)OCO2
InChIKey: BEVSAMSOHLLORR-GRSHGNNSSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 464.5, ALogP 2.23, HBA 9, HBD 1, PSA 99.35, QED 0.59
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)N(C)C2=O)cc1Br
InChIKey: VFSRZCKMEBJXOY-UNOMPAQXSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.38, ALogP 5.37, HBA 6, HBD 0, PSA 64.43, QED 0.46
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc4[nH]c(=O)[nH]c4c3)cs2)cc1
InChIKey: JLXIQNXVICPWCG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.4, ALogP 4.05, HBA 4, HBD 2, PSA 70.77, QED 0.59
Compound (SMILES): COc1ccccc1-c1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1
InChIKey: LPLOMJOCYXZEFN-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 386.5, ALogP 3.81, HBA 5, HBD 0, PSA 59.5, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cs2)cc1
InChIKey: SALSUOXOFMKBBM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 386.5, ALogP 3.81, HBA 5, HBD 0, PSA 59.5, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cs2)c1
InChIKey: QCCDZNXSEKJZRH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.5, ALogP 4.11, HBA 4, HBD 0, PSA 50.27, QED 0.7
Compound (SMILES): COc1ccc(-c2nc(-c3cc(C)n(CC4CCCO4)c3C)cs2)cc1
InChIKey: HVFAJKDLBAWLHG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 368.5, ALogP 5.08, HBA 5, HBD 0, PSA 36.28, QED 0.63
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc4c(c3)CC(=O)N4C)cs2)cc1
InChIKey: UXFRVZIEPXHVOI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human His-tagged VHR phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 350.44, ALogP 4.39, HBA 4, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1c[nH]c2ccccc12
InChIKey: ZPXWGFIGGBRSLX-ZMOGYAJESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 368.47, ALogP 5.89, HBA 4, HBD 2, PSA 53.07, QED 0.31
Compound (SMILES): C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1cccc2ccccc12
InChIKey: BNEDLUQSYJHRQW-MFKUBSTISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 16380 nM (pChEMBL 4.789999961853027)
Descriptors: MW 379.49, ALogP 6.56, HBA 4, HBD 1, PSA 37.28, QED 0.28
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)c1cc2ccccc2oc1=O
InChIKey: QUJUUCIWVDMHSP-CVKSISIWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 411.49, ALogP 5.91, HBA 6, HBD 1, PSA 67.49, QED 0.23
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccco1
InChIKey: QTDCCBOTVBEILQ-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 297.38, ALogP 4.55, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1cccs1
InChIKey: JFYPCRGHPWOABO-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 313.45, ALogP 5.02, HBA 5, HBD 1, PSA 37.28, QED 0.54
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1nccs1
InChIKey: OFNUQVXNFPWOPV-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 314.44, ALogP 4.41, HBA 6, HBD 1, PSA 50.17, QED 0.57
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)C1CCCCC1
InChIKey: CNAWRUDGFWYNRF-DEDYPNTBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 313.47, ALogP 5.49, HBA 4, HBD 1, PSA 37.28, QED 0.6
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccccc1
InChIKey: JGIYDDIAVKHADI-DEDYPNTBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.42, ALogP 4.95, HBA 4, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccccn1
InChIKey: MZJRWAHOKZQMFF-UDWIEESQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 308.41, ALogP 4.35, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): Cc1sc(N/N=C/c2ccncc2)nc1-c1ccccc1
InChIKey: XQCPJPSRSYMZGT-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 294.38, ALogP 3.96, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cc1sc(N/N=C/c2ccc3c(c2)OCO3)nc1-c1ccccc1
InChIKey: GCURSKGEUHFZBS-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 337.4, ALogP 4.29, HBA 6, HBD 1, PSA 55.74, QED 0.57
Compound (SMILES): Cc1sc(N/N=C/c2c[nH]c3ccccc23)nc1-c1ccccc1
InChIKey: CNXAYUYXNKGHLH-CIAFOILYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 332.43, ALogP 5.05, HBA 4, HBD 2, PSA 53.07, QED 0.41
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3c3ccccc3)c2)[nH]1
InChIKey: SMNFESRDGJONQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.54, ALogP 5.74, HBA 4, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccc(F)cc3)c2)[nH]1
InChIKey: LPKLUABJKODERE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 422.46, ALogP 5.39, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1ccc(/C=C2\CC(=O)NC2=O)cc1O
InChIKey: NXKPYDPDZWALNH-XBXARRHUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as decrease in dopachrome production using L-tyrosine as substrate by spectrophotometric analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 233.22, ALogP 0.83, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(C(F)(F)F)cc4)cc3)CC2)c1
InChIKey: WRZAJJXVMWKSPZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 596.65, ALogP 7.61, HBA 5, HBD 1, PSA 67.23, QED 0.2
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(C#N)cc4)cc3)CC2)c1
InChIKey: PUYOHXNYDSBKOM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 553.67, ALogP 6.47, HBA 6, HBD 1, PSA 91.02, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4C)cc3)CC2)c1
InChIKey: MZGHAIWUTHXWEZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 466.59, ALogP 5.14, HBA 5, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4C4CC4)cc3)CC2)c1
InChIKey: PKNOTYKZDFPGRT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 492.62, ALogP 5.94, HBA 5, HBD 1, PSA 67.23, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4C(C)C)cc3)CC2)c1
InChIKey: UJCXSFYBPSKBTI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 494.64, ALogP 6.19, HBA 5, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4C4CCOCC4)cc3)CC2)c1
InChIKey: VCBWUFDWEUOZAT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 536.68, ALogP 5.96, HBA 6, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(C(C)c3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: YQNYMXZOKWDFDZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 560.67, ALogP 7.29, HBA 5, HBD 1, PSA 67.23, QED 0.21
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3C(F)(F)F)CC2)c1
InChIKey: QOZMPMPIYLYDRE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 614.64, ALogP 7.75, HBA 5, HBD 1, PSA 67.23, QED 0.15
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3Cl)CC2)c1
InChIKey: XUANIYXVGNIRBE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 581.09, ALogP 7.39, HBA 5, HBD 1, PSA 67.23, QED 0.2
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3F)CC2)c1
InChIKey: ADPMYXOMYHHLJF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 564.64, ALogP 6.87, HBA 5, HBD 1, PSA 67.23, QED 0.22
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3C#N)CC2)c1
InChIKey: GDODEEQNDSBFEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 571.66, ALogP 6.61, HBA 6, HBD 1, PSA 91.02, QED 0.22
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)nc3)CC2)c1
InChIKey: XMJPMQZTVSDYSC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 547.63, ALogP 6.13, HBA 6, HBD 1, PSA 80.12, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cn3)CC2)c1
InChIKey: ODQNTUICCYAWTO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 547.63, ALogP 6.13, HBA 6, HBD 1, PSA 80.12, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5c(F)cc(F)cc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: NAGSCCRSHRFUSD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 582.63, ALogP 7.01, HBA 5, HBD 1, PSA 67.23, QED 0.21
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5cccnc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: PWIWFWREUGTRPM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 547.63, ALogP 6.13, HBA 6, HBD 1, PSA 80.12, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5cnccc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: ZQGIWKASPWHWQM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 547.63, ALogP 6.13, HBA 6, HBD 1, PSA 80.12, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc(C)c(C)n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: AZQHNRSFBRWIBM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 524.64, ALogP 6.2, HBA 5, HBD 1, PSA 67.23, QED 0.29
Compound (SMILES): CN(C)Cc1cc2c([nH]c(=O)c3ccccc32)s1.Cl
InChIKey: QNKJJOVHIJOTSJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by fluorescence based multiwell assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 258.35, ALogP 2.8, HBA 3, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): Br.CN(C)Cc1cc2c([nH]c(=O)c3cccc(O)c32)s1
InChIKey: ZUZXFEFLTIBJAB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by fluorescence based multiwell assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 274.35, ALogP 2.51, HBA 4, HBD 2, PSA 56.33, QED 0.75
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CS
InChIKey: WCUPDKUVBYPNEC-RGMNGODLSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 185.25, ALogP -0.22, HBA 4, HBD 3, PSA 71.77, QED 0.57
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CSc1ccccc1
InChIKey: WQZQUNQBDMHEBJ-YDALLXLXSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.35, ALogP 1.64, HBA 4, HBD 2, PSA 71.77, QED 0.78
Compound (SMILES): Cc1ccc(SCC(=O)[C@@H](N)Cc2c[nH]cn2)cc1.Cl
InChIKey: BAZYDRCYIXFGTR-ZOWNYOTGSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 39460 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.38, ALogP 1.95, HBA 4, HBD 2, PSA 71.77, QED 0.79
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CSc1ccc(F)cc1
InChIKey: MFJSLCZSVLPXBN-YDALLXLXSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 279.34, ALogP 1.78, HBA 4, HBD 2, PSA 71.77, QED 0.79
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CSc1ccc2ccccc2c1
InChIKey: BUWZKWZJPGYTDO-NTISSMGPSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 311.41, ALogP 2.79, HBA 4, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CSc1ccc(Br)cc1
InChIKey: DKDMLEQUGAMVJA-YDALLXLXSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.25, ALogP 2.4, HBA 4, HBD 2, PSA 71.77, QED 0.79
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CSc1c(F)c(F)c(F)c(F)c1F
InChIKey: ZTWRPABDXWGSPF-RGMNGODLSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 19230 nM (pChEMBL 4.71999979019165)
Descriptors: MW 351.3, ALogP 2.34, HBA 4, HBD 2, PSA 71.77, QED 0.36
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CO
InChIKey: WKWUFWFHCLMPRQ-RGMNGODLSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 169.18, ALogP -1.16, HBA 4, HBD 3, PSA 92, QED 0.53
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]cn1)C(=O)COc1ccccc1
InChIKey: GZJBRXRRSWFJHC-YDALLXLXSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 245.28, ALogP 0.93, HBA 4, HBD 2, PSA 81, QED 0.79
Compound (SMILES): Cc1ccc(OCC(=O)[C@@H](N)Cc2c[nH]cn2)cc1.Cl
InChIKey: WCFMJJQOXKSEAS-ZOWNYOTGSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 208.3 nM (pChEMBL 6.679999828338623)
Descriptors: MW 259.31, ALogP 1.24, HBA 4, HBD 2, PSA 81, QED 0.82
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]cn1)C(=O)COc1ccc(F)cc1
InChIKey: CQZHJGGBDBMVTK-YDALLXLXSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 263.27, ALogP 1.07, HBA 4, HBD 2, PSA 81, QED 0.82
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]cn1)C(=O)COc1ccc2ccccc2c1
InChIKey: VCAKMLNUVBGTGE-NTISSMGPSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 295.34, ALogP 2.08, HBA 4, HBD 2, PSA 81, QED 0.73
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]cn1)C(=O)COc1ccc(Br)cc1
InChIKey: UFQLMXPBSLSQKC-YDALLXLXSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.18, ALogP 1.69, HBA 4, HBD 2, PSA 81, QED 0.85
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]cn1)C(=O)COc1c(F)c(F)c(F)c(F)c1F
InChIKey: RMTLUAFYNNXJSD-RGMNGODLSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis 1330 His6-tagged HDH expressed in Escherichia coli BL21 (DE3) using L-histidinol as substrate assessed as NADH formation preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 335.23, ALogP 1.62, HBA 4, HBD 2, PSA 81, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OCP(=O)(OC)OC)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: AXTCBHUQJORWMX-FVYAUOJASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using fluorogenic hexapeptide substrate (2-aminobenzoyl)Thr-Ile-Nle-(p-nitro)Phe-Gln-Arg by fluorimeter
Measurement: Ki = 0.0181 nM (pChEMBL 10.739999771118164)
Descriptors: MW 700.74, ALogP 3.62, HBA 12, HBD 2, PSA 168.39, QED 0.23
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccccc4C3)c(CCNC(C)=O)c2c1
InChIKey: DILSDCKFEPMGDF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.49, ALogP 3.41, HBA 3, HBD 2, PSA 57.36, QED 0.69
Compound (SMILES): COc1ccc2[nH]c(Cn3ccc4ccccc43)c(CCNC(C)=O)c2c1
InChIKey: KOWIZMBMXRQPDU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 361.45, ALogP 3.86, HBA 3, HBD 2, PSA 59.05, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(Cn3ccc4ccccc43)c(CCNC(=O)C3CCC3)c2c1
InChIKey: CXDRPXJUUGRSQE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 401.51, ALogP 4.64, HBA 3, HBD 2, PSA 59.05, QED 0.47
Compound (SMILES): COc1ccc2[nH]c(CN3Cc4ccccc4C3)c(CCNC(C)=O)c2c1
InChIKey: JWBWYXBGHZFZKH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 363.46, ALogP 3.37, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): CCC(=O)NCCc1c(CN2Cc3ccccc3C2)[nH]c2ccc(OC)cc12
InChIKey: SXXWSKUEVPWQNM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 377.49, ALogP 3.76, HBA 3, HBD 2, PSA 57.36, QED 0.66
Compound (SMILES): C=CCC(=O)NCCc1c(CN2Cc3ccccc3C2)[nH]c2ccc(OC)cc12
InChIKey: GPGHBLYLGKFICD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 389.5, ALogP 3.93, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(CN3Cc4ccccc4C3)c(CCNC(=O)C3CC3)c2c1
InChIKey: VQEDKLKTWDUKLM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 389.5, ALogP 3.76, HBA 3, HBD 2, PSA 57.36, QED 0.65
Compound (SMILES): COc1ccc2[nH]c(CN3Cc4ccccc4C3)c(CCNC(=O)C3CCC3)c2c1
InChIKey: OJNJRXMLVJNHGA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 403.53, ALogP 4.15, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CC2)n1
InChIKey: MTFBZALSVQNYDK-XFHDEROMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 19850 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.69, ALogP 6.44, HBA 6, HBD 1, PSA 77.52, QED 0.17
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCC2)n1
InChIKey: CRNWXFIVTNSGHU-HBYIHFSGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 17890 nM (pChEMBL 4.75)
Descriptors: MW 558.74, ALogP 7.23, HBA 6, HBD 1, PSA 77.52, QED 0.14
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)c2ccc(F)cc2)n1
InChIKey: GQZPWXUXTMZJCQ-MDONVINYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 584.71, ALogP 7.49, HBA 6, HBD 1, PSA 77.52, QED 0.11
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C(C)C)n1
InChIKey: OWWBZKGFAAWXDP-KPOCYZMYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 16090 nM (pChEMBL 4.789999961853027)
Descriptors: MW 532.71, ALogP 6.69, HBA 6, HBD 1, PSA 77.52, QED 0.16
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(/C=C(C)/C=C(/C)C(=O)OCC)cs1
InChIKey: HFZXUFMCSRFGJW-QJPLGKTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 11370 nM (pChEMBL 4.940000057220459)
Descriptors: MW 546.73, ALogP 7.23, HBA 6, HBD 1, PSA 77.52, QED 0.13
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)n1
InChIKey: LDNPDNIHDMNMFZ-DTALUSPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 566.72, ALogP 7.35, HBA 6, HBD 1, PSA 77.52, QED 0.11
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)c2ccco2)n1
InChIKey: QHASYWVMTYPQNF-FGWLLPCCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 18020 nM (pChEMBL 4.739999771118164)
Descriptors: MW 556.68, ALogP 6.94, HBA 7, HBD 1, PSA 90.66, QED 0.12
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)c2cc3ccccc3s2)n1
InChIKey: ZCLDKPTZROIVMW-RMJBHVIVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 622.81, ALogP 8.56, HBA 7, HBD 1, PSA 77.52, QED 0.09
Compound (SMILES): CCOC(=O)/C(C)=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: VQFDMIMZQWVEGS-FLAQVMJMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 19020 nM (pChEMBL 4.71999979019165)
Descriptors: MW 572.77, ALogP 7.62, HBA 6, HBD 1, PSA 77.52, QED 0.14
Compound (SMILES): CCOC(=O)/C(C)=C/C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: VQFDMIMZQWVEGS-FNGWRSIMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 23880 nM (pChEMBL 4.619999885559082)
Descriptors: MW 572.77, ALogP 7.62, HBA 6, HBD 1, PSA 77.52, QED 0.14
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: VQFDMIMZQWVEGS-OHEWHTTFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 572.77, ALogP 7.62, HBA 6, HBD 1, PSA 77.52, QED 0.14
Compound (SMILES): CCOC(=O)C(C)CC(C)Cc1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: FSDGTVCVWZTLDX-DKVSQIIISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 576.8, ALogP 7.47, HBA 6, HBD 1, PSA 77.52, QED 0.2
Compound (SMILES): CCOC(=O)/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: XWMUKDWIDGDCJL-MQJKTTPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 532.71, ALogP 6.67, HBA 6, HBD 1, PSA 77.52, QED 0.22
Compound (SMILES): CCOC(=O)/C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: XWMUKDWIDGDCJL-IMPHRUHOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 532.71, ALogP 6.67, HBA 6, HBD 1, PSA 77.52, QED 0.22
Compound (SMILES): CCOC(=O)c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: VXSDNGJZIQWTCW-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 492.64, ALogP 5.88, HBA 6, HBD 1, PSA 77.52, QED 0.36