lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCC(=O)NC1CCCC1)Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIKey: IXXWOGVJWJEFOO-UHFFFAOYSA-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 = 5900 nM (pChEMBL 5.230000019073486)
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 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 = 900 nM (pChEMBL 6.050000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 10100 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 350.44, ALogP 4.39, HBA 4, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1ccc(/C=C2\CC(=O)NC2=O)cc1O
InChIKey: NXKPYDPDZWALNH-XBXARRHUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase assessed as decrease in rate of dopachrome formation using L-tyrosine as substrate at 20 uM by Lineweaver-Burk plot analysis
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
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)c4nc5ccccc5n4C4CCOCC4)cc3)CC2)c1
InChIKey: VCBWUFDWEUOZAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 536.68, ALogP 5.96, HBA 6, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3F)CC2)c1
InChIKey: ADPMYXOMYHHLJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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)c4nc(C)c(C)n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: AZQHNRSFBRWIBM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of tankyrase-1 function in human HeLa cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of tankyrase-1 function in human HeLa cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 24.53 nM (pChEMBL 7.610000133514404)
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 L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 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 325.13
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OCCOC
InChIKey: FOLYTFBHRHGMMG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 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 413.24
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OC
InChIKey: LCBHEDINBNHESH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 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 369.19
Compound (SMILES): COc1cc2ncnc(Nc3ccc(B(O)O)cc3)c2cc1OC
InChIKey: GMBGSTSOYWZHIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 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 325.13
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(B(O)O)cc3)c2cc1OCCOC
InChIKey: LDSLXSIBRMZOAE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 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 413.24
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(B(O)O)cc3)c2cc1OC
InChIKey: ITMDAAVYEDSCRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 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 369.19
Compound (SMILES): CC(C)N1CCC(=NO)CC1
InChIKey: RMFFSKKIWBIELK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatadine from human alpha4beta2 nAChR expressed in HEK293T cells after 1.5 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 156.23, ALogP 1.32, HBA 3, HBD 1, PSA 35.83, QED 0.46
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: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
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: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
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: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
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: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
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: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
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: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
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: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
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: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) using 3-O-Methylfluorescein phosphate as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to human recombinant MAOB
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to human recombinant MAOB
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to human recombinant MAOB
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to human recombinant MAOB
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 183.21, ALogP 3.5, HBA 3, HBD 0, PSA 37.61, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]
InChIKey: ZJZCMDVKJVQZOK-OXDQJDMFSA-M
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to His-tagged human recombinant truncated del4 VEGF165 (amino acid residues C137 to R165) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 851.24, ALogP 9.68, HBA 11, HBD 4, PSA 186.12, QED 0.03
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), Macaca mulatta
UniProt: P61813
Assay: Displacement of [125I]-MIP-1alpha from CCR5 in rhesus monkey Chem-1 cell membranes after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1197.48
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LICDZWJWUUSBTF-OZMURRIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in Gqi5 transfected CHO cells assessed as inhibition of DAMGO-stimulated Ca2+ influx preincubated for 15 mins followed by DAMGO challenge
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 699.85, ALogP 0.4, HBA 10, HBD 6, PSA 187.79, QED 0.11
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccncc2)c1
InChIKey: COHGVYNMDPBQFR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.43, ALogP 2.87, HBA 6, HBD 2, PSA 99.94, QED 0.69
Compound (SMILES): COc1ccc(/C=C/c2ccccc2)c(OC)c1
InChIKey: FQUPCEHJCVWBRZ-CMDGGOBGSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu 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]2CCCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFGJOBZLFYQWNI-JWEQYJHFSA-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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
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-KGHOZNQOSA-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): CCO[C@@H](CBr)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: XXPKBAUPTIKQPR-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 541.44, ALogP 4.21, HBA 8, HBD 0, PSA 101.27, QED 0.29
Compound (SMILES): CCO[C@H](CBr)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: XXPKBAUPTIKQPR-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 541.44, ALogP 4.21, HBA 8, HBD 0, PSA 101.27, QED 0.29
Compound (SMILES): CCOC(=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: NOOGKFIOXBDULC-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 462.5, ALogP 3.61, HBA 9, HBD 0, PSA 118.34, QED 0.49
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu 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: 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 337.26, 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: 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 337.26, 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: 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 258.37, ALogP 2.39, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=c1[nH]/c(=N\OCc2cccc(Br)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FGMXILSWRVITJV-NMFUWQPSSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.2, ALogP -0.18, HBA 11, HBD 6, PSA 222.36, QED 0.17
Compound (SMILES): O=c1[nH]/c(=N\OCc2cccc(I)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VFLQFYSBULVBTG-NMFUWQPSSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 635.2, ALogP -0.34, HBA 11, HBD 6, PSA 222.36, QED 0.12
Compound (SMILES): O=c1[nH]/c(=N\OCc2ccc(Br)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: IWXAQKCGEZAJBX-NMFUWQPSSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 588.2, ALogP -0.18, HBA 11, HBD 6, PSA 222.36, QED 0.17
Compound (SMILES): O=c1[nH]/c(=N\OCc2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HFBYGNURQMHJFJ-NMFUWQPSSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 554.3, ALogP -1.04, HBA 13, HBD 6, PSA 265.5, QED 0.12
Compound (SMILES): C#CCCC#Cc1cccc(CO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)c1
InChIKey: HBDLPKDBEOEVAO-CWJKEVGVSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 585.4, ALogP -0.18, HBA 11, HBD 6, PSA 222.36, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc/c(=N/OCc5ccccc5)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PAOIUUIZGOVIOK-XIZJPJQXSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 815.47, ALogP -2.63, HBA 20, HBD 9, PSA 362.44, QED 0.06
Compound (SMILES): CC(=O)NCCn1cc(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc/c(=N/OCc4ccccc4)[nH]c3=O)[C@H](O)[C@@H]2O)nn1
InChIKey: RYWQVZLIGJOUIY-JMJGKCIBSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 769.49, ALogP -0.83, HBA 18, HBD 7, PSA 317.7, QED 0.06
Compound (SMILES): COc1cccc(/C=C/c2ccc(OC)cc2OC)c1
InChIKey: ZMRKJULMXIOLJI-BQYQJAHWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1ccc(OC)c(/C=C/c2ccc(OC)cc2OC)c1
InChIKey: CGXNGPNYZHFKKZ-AATRIKPKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)cc2OC)c(OC)c1
InChIKey: ZJNSWWZMUSVXEE-AATRIKPKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2cccc(OC)c2OC)c(OC)c1
InChIKey: NHISCQWITMLYLN-CMDGGOBGSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIKey: MIGZPDXSSYXRKK-VOTSOKGWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)c(OC)cc2OC)c(OC)c1
InChIKey: ANFYUMALROLFEQ-VOTSOKGWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIKey: NAQNOQDDHDVJDK-VQHVLOKHSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1ccc(/C=C/c2c(OC)ccc(OC)c2OC)c(OC)c1
InChIKey: ICYLAFWPNFMVMB-VQHVLOKHSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): O=C(O)c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIKey: HUWOQMHHYBZBHT-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 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: 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 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 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: 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): CN(C)C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: HAVOXMNDHBXLII-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 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: 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 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: 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 323.23, 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: 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 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: 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 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: 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 3.4, 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: 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 337.26, 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: 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 323.23, 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 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: 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 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: Inhibition of human His-tagged BRD4 bromodomain2 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
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: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 518.9, ALogP 2.51, HBA 5, HBD 5, PSA 134.76, QED 0.24