lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1
InChIKey: VBGVWKFAVGGQCH-NDEPHWFRSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using Bzbeta-Ala-Gly-Arg-pNA as substrate
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 659.64, ALogP 4.39, HBA 5, HBD 5, PSA 157.48, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC4CCCCC4)CC3)c2)c(OC)c1
InChIKey: CGFVMUUUSDIEAE-YTTGMZPUSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using Bzbeta-Ala-Gly-Arg-pNA as substrate
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 690.87, ALogP 4.17, HBA 7, HBD 5, PSA 175.94, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1
InChIKey: VXMYQVUXZGHVKU-HKBQPEDESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using Bzbeta-Ala-Gly-Arg-pNA as substrate
Measurement: Ki = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 699.7, ALogP 5.46, HBA 5, HBD 5, PSA 157.48, QED 0.14
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIKey: FJEJHJINOKKDCW-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.51, ALogP 2.88, HBA 9, HBD 1, PSA 128.66, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)CN(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ZYNJBNKLMWIGBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 22.34 nM (pChEMBL 7.650000095367432)
Descriptors: MW 556.63, ALogP 2.86, HBA 9, HBD 2, PSA 123.24, QED 0.42
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 EGFR kinase L861Q mutant (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 EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
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 EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 6.02 nM (pChEMBL 8.220000267028809)
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 EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 24.11 nM (pChEMBL 7.619999885559082)
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 EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
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 EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 77.09 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 EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 6.86 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 EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
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 EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 97.12 nM (pChEMBL 7.010000228881836)
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 EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 681.2, ALogP 5.12, HBA 9, HBD 2, PSA 123.24, QED 0.23
Compound (SMILES): COc1ccc(-c2csc(-c3cccc(NC(=O)C4CC4)c3)n2)cc1
InChIKey: MUSGQAWBFRVLPG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
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: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
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: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 373.44, ALogP 4.42, HBA 4, HBD 2, PSA 74.85, QED 0.56
Compound (SMILES): O=S(=O)(Cc1ccco1)Cc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: IKLNVIPFUUZEEH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
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: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
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: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.5, ALogP 3.68, HBA 8, HBD 2, PSA 119.76, QED 0.39
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc4[nH]c(=O)[nH]c4c3)cs2)cc1
InChIKey: JLXIQNXVICPWCG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
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: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 350.44, ALogP 4.39, HBA 4, HBD 0, PSA 42.43, QED 0.7
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 PARP1 in HEK293 cells assessed as prevention of in MNNG-induced ATP depletion
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 274.35, ALogP 2.51, HBA 4, HBD 2, PSA 56.33, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(Cc3ccc(F)cc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: OEOIRLZBJMOEMP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 7.57 nM (pChEMBL 8.119999885559082)
Descriptors: MW 664.74, ALogP 4.61, HBA 9, HBD 2, PSA 123.24, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)CN(Cc3ccccc3)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HDDRSIIMSWLFOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase L861Q mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 632.73, ALogP 4.43, HBA 9, HBD 2, PSA 123.24, QED 0.26
Compound (SMILES): COC(c1ccc(C)cc1)c1cnn2c(-c3ccccc3)cc3c(Cl)cccc3c12
InChIKey: NCVAUPXBLJMLMS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.92, ALogP 6.85, HBA 3, HBD 0, PSA 26.53, QED 0.32
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: JRAWQXYLJRIVTB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 331.44, ALogP 6.03, HBA 3, HBD 0, PSA 22.12, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1B1OC(C)(C)C(C)(C)O1
InChIKey: RVYBEYDDKJTSQR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.7
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1B1OC(C)(C)C(C)(C)O1
InChIKey: KHVNXPIYGOSLLQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.69
Compound (SMILES): CC1(C)OB(c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)OC1(C)C
InChIKey: RJWXSWDTSCCVME-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.67
Compound (SMILES): CC1(C)OB(c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)OC1(C)C
InChIKey: GMDFHONIYXKNAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.66
Compound (SMILES): OB(O)c1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: SESKZHLGRYOBRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.52
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1B(O)O
InChIKey: USHKEDVAEAQBPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.55
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1B(O)O
InChIKey: JCPTUEQWBLSUEB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.54
Compound (SMILES): COc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OC
InChIKey: RBUGCDGNTHECQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 325.13
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OCCOC
InChIKey: FOLYTFBHRHGMMG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.24
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OC
InChIKey: LCBHEDINBNHESH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 369.19
Compound (SMILES): COc1cc2ncnc(Nc3ccc(B(O)O)cc3)c2cc1OC
InChIKey: GMBGSTSOYWZHIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 325.13
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(B(O)O)cc3)c2cc1OCCOC
InChIKey: LDSLXSIBRMZOAE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 413.24
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(B(O)O)cc3)c2cc1OC
InChIKey: ITMDAAVYEDSCRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 369.19
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)n1)C(=O)OCC(=O)O
InChIKey: UVEOWNQFMJDFRB-RFYGNALQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 778.93, ALogP 7.72, HBA 9, HBD 4, PSA 168.94, QED 0.04
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)n1
InChIKey: XCEMDNWFPKFAJE-JAXFUOGBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 748.9, ALogP 6.81, HBA 9, HBD 3, PSA 148.71, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(/C=C(C)/C=C(/C)C(=O)OCC(=O)O)cs1
InChIKey: HUKAVDBFMUKEQS-SFMWDZFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 720.85, ALogP 6.33, HBA 8, HBD 4, PSA 159.71, QED 0.05
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)Cc2c[nH]c3ccccc23)n1
InChIKey: ILBYKFBOWJHBIS-PATYFOFISA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 677.82, ALogP 7.3, HBA 8, HBD 2, PSA 119.61, QED 0.07
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)Cc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIKey: IXOSMKLEIWHMNK-USIQRQDVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 649.77, ALogP 6.82, HBA 7, HBD 3, PSA 130.61, QED 0.07
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)n1
InChIKey: FETPCPNDIWEKAA-UNDQJCFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 691.85, ALogP 7.69, HBA 8, HBD 2, PSA 119.61, QED 0.06
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIKey: VOLCSQMQBQJVBF-PKVHNTQSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 15020 nM (pChEMBL 4.820000171661377)
Descriptors: MW 663.8, ALogP 7.21, HBA 7, HBD 3, PSA 130.61, QED 0.06
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCCc2c[nH]c3ccccc23)n1
InChIKey: QECCTGYHIOGIDR-NOUGRKLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 705.88, ALogP 8.08, HBA 8, HBD 2, PSA 119.61, QED 0.06
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCCc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIKey: WFSUGPVDKSPJKC-FFDDMQONSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 677.82, ALogP 7.6, HBA 7, HBD 3, PSA 130.61, QED 0.06
Compound (SMILES): CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CCCC3(O)CCCCC3)C[C@@H]21
InChIKey: XETMHMVSMOVVBI-SGRGSNTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 420.62, ALogP 3.74, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CC[C@]1(c2cccc(C(N)=O)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21
InChIKey: SCNSHBHEDUUZDM-RMNGQBEXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 376.5, ALogP 2.52, HBA 3, HBD 2, PSA 66.56, QED 0.84
Compound (SMILES): CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21
InChIKey: ZBVPUFSKFGYNLC-FIDNPTQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 426.58, ALogP 2.8, HBA 4, HBD 2, PSA 69.64, QED 0.75
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccccn2)cc1
InChIKey: XTAGJQJYUJKGGC-LFIBNONCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity to human recombinant MAOA
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 225.29, ALogP 2.9, HBA 3, HBD 0, PSA 28.49, QED 0.75
Compound (SMILES): CN(C)c1ccc(NCc2ccccn2)cc1
InChIKey: RIKLBFYMQFBFJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity to human recombinant MAOA
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 227.31, ALogP 2.76, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): Nc1ccc(NCc2ccccn2)cc1
InChIKey: CGHHNVFGMJCVOU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity to human recombinant MAOA
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 199.26, ALogP 2.28, HBA 3, HBD 2, PSA 50.94, QED 0.75
Compound (SMILES): c1ccc(/N=N/c2ccccn2)cc1
InChIKey: QWLSHZKQRSNZKL-BUHFOSPRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity to human recombinant MAOA
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 183.21, ALogP 3.5, HBA 3, HBD 0, PSA 37.61, QED 0.66
Compound (SMILES): Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: BAVVASQPMQMZER-XJSRWQIGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in Gqi5 transfected human MOLT4 cells assessed as inhibition of RANTES-stimulated Ca2+ influx preincubated for 15 mins followed by DAMGO challenge
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1197.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[C@@H]2CCCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFGJOBZLFYQWNI-BCCXHRLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.55, ALogP 3.98, HBA 8, HBD 0, PSA 101.27, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[C@@H]2CCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZENJJVXHAVZHMF-USQPTNGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.52, ALogP 3.59, HBA 8, HBD 0, PSA 101.27, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[C@H]2CCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZENJJVXHAVZHMF-YRHHSEEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.52, ALogP 3.59, HBA 8, HBD 0, PSA 101.27, QED 0.63
Compound (SMILES): CCO[C@@H](C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CJCCEOMVGVWFDI-XKNOFMNTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): CCNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: MKQQJFVJQUXECB-DNKBLXEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 3.18, HBA 8, HBD 1, PSA 121.14, QED 0.54
Compound (SMILES): COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](C(=O)N4CCCCC4)C[C@]3(C)[C@H]2C1=O
InChIKey: WANXTJDOMSBJDI-AZKXBNKQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 479.57, ALogP 2.1, HBA 8, HBD 0, PSA 108.44, QED 0.44
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCC(N2CCCC2)CC1
InChIKey: WMPTXERVFICGDJ-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1Br)N1CCC(N2CCCC2)CC1
InChIKey: SNQPEFPXHIIEAY-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2CCCC2)CC1
InChIKey: DGSWWZXXNOBKHV-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.37, ALogP 2.39, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): COc1ccc(OC)c(/C=C/c2ccc(OC)cc2OC)c1
InChIKey: CGXNGPNYZHFKKZ-AATRIKPKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): O=C(O)c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIKey: HUWOQMHHYBZBHT-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.37, ALogP 2.09, HBA 3, HBD 1, PSA 60.85, QED 0.93
Compound (SMILES): CNC(=O)c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIKey: SOWVATSHDQTRGB-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.42, ALogP 1.75, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCCCC2)CC1
InChIKey: SGNHHWYJSNDIJO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Antagonist activity at L3MBTL4 (unknown origin) assessed as inhibition of L3MBTL4/biotinylated H2AK36Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.29, ALogP 3.54, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC1CCCN1C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: MNLJIFWBXIOWCU-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.29, ALogP 3.54, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: HAVOXMNDHBXLII-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.22, ALogP 2.62, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CNC1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: YCILHTXBJHHQPN-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.2, ALogP 2.27, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCC2)CC1
InChIKey: GCJYVGIYOVBYAP-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.23, ALogP 2.76, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): C[N+]1(C2CCN(C(=O)c3cccc(Br)c3)CC2)CCCC1
InChIKey: AHBCBXCHPAFDOS-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.3, ALogP 3.29, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CC=CC2)CC1
InChIKey: DMTAZQLWSAVWLK-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.25, ALogP 2.93, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN1CCCC1C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: NKIPRTCLKNFPJA-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.29, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCN(C2CCCC2)CC1
InChIKey: CMHLAFHDOZDURO-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)C1
InChIKey: WZTOWEDWHDTGCA-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.23, ALogP 2.76, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCCC(N2CCCC2)CC1
InChIKey: VQSUXYBFQBCSFZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Antagonist activity at L3MBTL4 (unknown origin) assessed as inhibition of L3MBTL4/biotinylated H2AK36Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.29, ALogP 3.54, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: NQDLGKLGNFOSMF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Antagonist activity at L3MBTL4 (unknown origin) assessed as inhibition of L3MBTL4/biotinylated H2AK36Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.32, ALogP 2.7, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Brc1cccc(CN2CCC(N3CCCC3)CC2)c1
InChIKey: WLMSFHDPXYRSCN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Antagonist activity at L3MBTL4 (unknown origin) assessed as inhibition of L3MBTL4/biotinylated H2AK36Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.28, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: STHQIBGQAPCMPT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Antagonist activity at L3MBTL4 (unknown origin) assessed as inhibition of L3MBTL4/biotinylated H2AK36Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.31, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCC(N3CCCC3)CC2)cc1
InChIKey: PVVQAHIHFYTBOQ-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.48, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determine the binding ability of BRD4 compounds to bromodomains of BRD2 and BRD4. 96 well plate based commercial TR-FRET Assay kits (Cayman Chemical, Ann Arbor, Mich.) were used to determine the binding ability of tested BRD4 inhibitors to the BRD4 bromodomains (BD) using the two recombinant BRD4 BDs using time-resolved fluorescence energy transfer (TR-FRET) assays. A series concentrations of BRD4 inhibitors from 0.01 nM to 100 ��M for 24 hours and were added into 96 well test plate and mixed with other reaction components based on the instructions from vendor followed by incubation 1 h at room temperature. The commercially available BRD inhibitor JQ1 was used as the positive control. The plate were read in time-resolved format by exciting the sample at 340 nm and reading emissions at 620 and 670 nm, using a 100 ��s delay and a 500 ��s window at a Tecan M1000 pro reader. A plot of the TR-FRET ratio (670 nm emission/620 nm emission0 versus inhibitor concentration on semi-log axes results in a sigmoidal dose-response curve typical of competitive assays.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): Cc1nc2c(o1)CC(CN1CCC(c3c[nH]c4cc(F)ccc34)CC1)CC2=O
InChIKey: RXIUGRLQOGTTNP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 381.45, ALogP 4.23, HBA 4, HBD 1, PSA 62.13, QED 0.74
Compound (SMILES): O=C1CC(CN2CCC(c3c[nH]c4cc(F)ccc34)CC2)Cc2nc(N3CCCC3)sc21
InChIKey: GYWXJONOYHIRDG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 452.6, ALogP 4.99, HBA 5, HBD 1, PSA 52.23, QED 0.61
Compound (SMILES): Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)c[nH]c12
InChIKey: ZFYQBPVMECJUBO-GXHLCREISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 518.9, ALogP 2.51, HBA 5, HBD 5, PSA 134.76, QED 0.24
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CCCCCCCCC(=O)OC[C@@H]4C=C[C@H](n5cnc6c(NC7CC7)nc(N)nc65)C4)C3)c2n1
InChIKey: FNRSGOVCRWQSMA-ZBVBGGFBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Displacement of [125I]-iodoarylazidoprazosin from human P-gp expressed in baculovirus-infected insect Sf9 cells incubated for 10 mins followed by UV light illumination for 20 mins by autoradiography
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 738.9, ALogP 5.42, HBA 16, HBD 4, PSA 215.9, QED 0.05
Compound (SMILES): O=C(CCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZCBWMOKKDHIHIF-YVCMGZFQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 7 before substrate addition measured after 10 mins by Lineweaver-Burk or Dixon plot analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.5, ALogP -1.37, HBA 7, HBD 7, PSA 142.28, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3cccc(N)c3)c2cc1OC
InChIKey: YBUOESDFBBILKU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.97, HBA 6, HBD 2, PSA 82.29, QED 0.72
Compound (SMILES): CC[C@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: SNPFQPYAZIIERE-CWPPHPDTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.33, ALogP 0.42, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: NRYVQEKXEUGDJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.89, ALogP 3.55, HBA 7, HBD 3, PSA 105.4, QED 0.56
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIKey: IFVVYANOPWLAHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.92, ALogP 3.56, HBA 8, HBD 3, PSA 114.63, QED 0.5
Compound (SMILES): CSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MATQWNLSVRLACV-VUGDMWQRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged mouse full length 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.57, ALogP 3.27, HBA 5, HBD 2, PSA 82.53, QED 0.7
Compound (SMILES): Cc1cc(C)cc(C(=O)OC2C=CC(n3ccc(=O)n(Cc4ccccc4)c3=O)C2)c1
InChIKey: GBIUWOVCRMWWFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase p51/p66 K103N mutant after 30 mins using alpha-[32P]dATP by liquid scintillation counting
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 416.48, ALogP 3.4, HBA 6, HBD 0, PSA 70.3, QED 0.47