lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)OCC2(F)F)c1
InChIKey: LSQOOIQMQSYBNI-QGZVFWFLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.8, ALogP 3.63, HBA 5, HBD 2, PSA 89.6, QED 0.81
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: SAJHJLBNBLIXLI-MRXNPFEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.22, ALogP 3.98, HBA 5, HBD 2, PSA 89.6, QED 0.77
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: CZXDOHMWCZCKBD-OAHLLOKOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.76, ALogP 2.72, HBA 6, HBD 2, PSA 102.49, QED 0.83
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1
InChIKey: YPYVNGJSDUTKIO-MRXNPFEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.34, ALogP 2.07, HBA 7, HBD 2, PSA 111.72, QED 0.82
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: OZLMKUNCILJVMA-MRXNPFEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 463.34, ALogP 3, HBA 7, HBD 2, PSA 111.72, QED 0.66
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1
InChIKey: VZVGCEGYUMDYMU-GOSISDBHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 419.36, ALogP 2.08, HBA 7, HBD 2, PSA 111.72, QED 0.72
Compound (SMILES): CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)cn1
InChIKey: RULHZYOVKRJKJG-LJQANCHMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 433.39, ALogP 2.47, HBA 7, HBD 2, PSA 111.72, QED 0.7
Compound (SMILES): Cn1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)n1
InChIKey: OTZXLWIDYPQTOQ-OAHLLOKOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 367.33, ALogP 2.01, HBA 6, HBD 2, PSA 94.53, QED 0.87
Compound (SMILES): Cn1cc(Cl)c(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)n1
InChIKey: YAOLSFUTRVAXLB-OAHLLOKOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 401.78, ALogP 2.66, HBA 6, HBD 2, PSA 94.53, QED 0.83
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)OCC1(F)F
InChIKey: ZGKZXHJOPQGOHJ-OAHLLOKOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 403.31, ALogP 2.87, HBA 6, HBD 2, PSA 94.53, QED 0.77
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: YEHRNWYFLZJYAG-OAHLLOKOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.76, ALogP 3.52, HBA 6, HBD 2, PSA 94.53, QED 0.72
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=N1
InChIKey: ZTXUJRWOHXVUAT-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 353.36, ALogP 2.29, HBA 6, HBD 2, PSA 113.39, QED 0.88
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIKey: ALKHFUPBQSAGMS-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.35, ALogP 2.24, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@H]1F
InChIKey: ALKHFUPBQSAGMS-CRAIPNDOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLISA technique
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 371.35, ALogP 2.24, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOC(N)=N3)c2)nc1
InChIKey: ZQBDXEARYNLKKR-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 389.34, ALogP 2.54, HBA 6, HBD 2, PSA 113.39, QED 0.83
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@H](C(F)(F)F)OC(N)=N1
InChIKey: MELQHVBGGSKVJQ-QAPCUYQASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.35, ALogP 3.23, HBA 6, HBD 2, PSA 113.39, QED 0.74
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIKey: MELQHVBGGSKVJQ-YJBOKZPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.35, ALogP 3.23, HBA 6, HBD 2, PSA 113.39, QED 0.74
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOC(N)=N1
InChIKey: HIFMUVLULGJLTJ-KRWDZBQOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 362.79, ALogP 3.08, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: FQQAQHRJTBVECP-MRXNPFEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.77, ALogP 3.32, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(N)=N1
InChIKey: VVZZZUNCWSTIOI-KRWDZBQOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.86, ALogP 3.79, HBA 5, HBD 2, PSA 80.37, QED 0.85
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)SCC1(F)F
InChIKey: FHIOVECNBCMMAE-MRXNPFEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.84, ALogP 4.04, HBA 5, HBD 2, PSA 80.37, QED 0.79
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccccn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: SYEULBIUWRUKDF-MRXNPFEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 364.33, ALogP 2.67, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: FBXUIKJIHZEJMQ-MRXNPFEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 382.32, ALogP 2.81, HBA 5, HBD 2, PSA 89.6, QED 0.8
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: DVMUZHLUMHPCGZ-QGZVFWFLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 389.34, ALogP 2.54, HBA 6, HBD 2, PSA 113.39, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccncc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CHSJXCLVTANHOE-WTBOZYSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5cccnc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: IGZOVVQZHKLAFJ-WTBOZYSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccn5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: WHUMNYJAAHSBSQ-WTBOZYSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)nc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VUDMJACUAGOBNX-WTBOZYSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5)cn4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MJYXXZICLYPENA-WTBOZYSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 479.67, ALogP 5.66, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2OCc2ccccc2)cc1
InChIKey: NLAZPVBNHPQLFJ-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04303
Assay: Processive DNA synthesis assay: Processive DNA synthesis was assessed by two types of assays: the Rapid Plate Assay and the M13 assay. The Rapid Plate Assay was performed as previously described. Briefly, a 5′-biotinylated 100-nucleotide template that contains adenines only at its 5′ distal end was annealed with a 15-nucleotide primer to its 3′ end and attached to streptavidin-coated 96-plate wells (Roche Applied Science). DNA synthesis was carried out in 50 μL reaction mixture containing 100 mM (NH)2S04, 20 mM Tris-HCl (pH 7.5), 3 mM MgCl2, 0.1 mM EDTA, 0.5 mM DTT, 2% glycerol, 40 μg/ml BSA, 5 μM dATP, 5 μM dCTP, 5 μM dGTP, 1 μM digoxigenin-11-dUTP, and E9/A20/D4 proteins. The TNT reticulocyte lysate or in vitro translated luciferase was used as a negative control. After incubation at 37° C. for 30 min, the plate was washed extensively with phosphate-buffered saline (PBS). The wells were then incubated with anti-digoxigenin-peroxidase antibody (Roche) for 1 h at 37° C., followed by washing with PBS. The substrate 2,2′-azino-bis(3-ethylbenzthiazoline)-sulfonate (Roche) was added, and plates were gently rocked to allow color development. DNA synthesis was quantified by measuring the absorbance of each reaction at 405 nm with a microplate reader (Tecan).
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 402.9, ALogP 4.18, HBA 4, HBD 2, PSA 81.42, QED 0.62
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Br)c(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C
InChIKey: MOMUFKSOCOPXAG-GJZGRUSLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.36, ALogP 4.83, HBA 5, HBD 2, PSA 136.08, QED 0.34
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[nH]1)C(C)C
InChIKey: XFVVLCBORWIGHO-GOTSBHOMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 62100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 514.55, ALogP 5.81, HBA 4, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(CO)cc3)cc2)[nH]1)C(C)C
InChIKey: AUTURIRJHQDRSI-ZEQRLZLVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.58, ALogP 4.28, HBA 5, HBD 3, PSA 107.55, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: QJQRWWSEXUEIGW-UILVTTEASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1288.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: KAPHOVBJPMIWKZ-INXYWQKQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1311.56
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
InChIKey: ZCNHRJGLINKQLI-QGZVFWFLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 378.35, ALogP 2.98, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): C#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
InChIKey: CQEOGCIXQLQZTF-GOSISDBHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 388.35, ALogP 2.65, HBA 5, HBD 2, PSA 89.6, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
InChIKey: HNRVVAHVDIBECJ-QGZVFWFLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 394.35, ALogP 2.68, HBA 6, HBD 2, PSA 98.83, QED 0.83
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: MQEXMAQRIOGEIK-MRXNPFEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 448.32, ALogP 3.57, HBA 6, HBD 2, PSA 98.83, QED 0.7
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1
InChIKey: DWKGLYKXNUIYDM-GOSISDBHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 408.38, ALogP 3.07, HBA 6, HBD 2, PSA 98.83, QED 0.79
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: QIDZVQSSIOGZDK-QGZVFWFLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 462.35, ALogP 3.61, HBA 6, HBD 2, PSA 98.83, QED 0.66
Compound (SMILES): CCOc1cccc2cc(C(=O)NCc3ccccn3)c(=N)oc12
InChIKey: WZFUWGODTRDSBO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant A1 adenosine receptor transfected in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.35, ALogP 2.64, HBA 5, HBD 2, PSA 88.21, QED 0.76
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: YTBYOWZWBDYLQF-WSQBEXMKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 577.53, ALogP 4.33, HBA 5, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): O=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-HMXCVIKNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): O=C(O)C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-CEWLAPEOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay in presence of 15% serum
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): O=C(O)C[C@H]1C[C@@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-AGHHOFFYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): O=C(O)C[C@@H]1C[C@@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: OMAPWASVHLHIRY-XJABCFGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 432.35, ALogP 5.55, HBA 2, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCC[C@H](C(=O)O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: BPTXICQAEGSTHS-ZJSPYRCASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: HTRF3 Assay: This assay was run using the same conditions as the HTRF1 assay except that 20 uL of GST-hMDM2 was incubated with 1.0 ul of diluted compound.
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 530.42, ALogP 6.64, HBA 3, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): CN1C(=O)CO[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: ZUYDNBDMQAEZPD-SJORKVTESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 336.22, ALogP 4.26, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): O=C1CO[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1
InChIKey: USNQYGDSTBFBSK-UXHICEINSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 376.28, ALogP 5.04, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN1C(=O)CO[C@@H](c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1
InChIKey: HLEJTSIQXVTYDP-SJORKVTESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.22, ALogP 4.26, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): C=CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: GYOAZTPSRBBAKY-BDTNDASRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.35, ALogP 5.99, HBA 2, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): O=C1[C@H](CCO)O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1
InChIKey: BTFDOQOPNARQSS-HBMCJLEFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 420.34, ALogP 4.8, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): O=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-TYPHKJRUSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) after 20 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): CNCC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: FODTWMGUVKCBDV-BDTNDASRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 433.38, ALogP 5.02, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(O)CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: RTDZBLVTLREENZ-NNWRFLSQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.35, ALogP 5.28, HBA 3, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): O=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIKey: PLSLYOZGYCPTIL-HLAWJBBLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: HTRF2 Assay: As the potencies of the HDM2 inhibitors increased, an improved HTRF assay (HTRF2 assay) was developed. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 434.32, ALogP 4.89, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): CC[C@@H](CO)N1C(=O)[C@H](CC(=O)O)O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: GOJFTLJDUNFYCJ-MMKMLUHNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+ compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.33, ALogP 4.25, HBA 4, HBD 2, PSA 87.07, QED 0.66
Compound (SMILES): COc1cccc2c1C1=C([C@H](c3ccc(Br)cc3)n3ncnc3N1C)[C@@H](c1ccc(Br)cc1)O2
InChIKey: CBAILBZVEPFBDC-UKILVPOCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant GST-thrombin-MDM2 (1 to 188) expressed in Escherichia coli assessed as reduction of MDM2-p53 interaction incubated for 20 mins followed by p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 580.28, ALogP 6.4, HBA 6, HBD 0, PSA 52.41, QED 0.28
Compound (SMILES): CN1C(=O)CO[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIKey: OUTBUVLNDIYGFF-SJORKVTESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: HTRF3 Assay: This assay was run using the same conditions as the HTRF1 assay except that 20 uL of GST-hMDM2 was incubated with 1.0 ul of diluted compound.
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 425.12, ALogP 4.48, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIKey: YYVYIVSNIAMIER-ZRBLBEILSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) after 20 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.25, ALogP 6.09, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)O[C@H](c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1
InChIKey: YYVYIVSNIAMIER-XPWALMASSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+ compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3.
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 515.25, ALogP 6.09, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3n[nH]c4ccc(OC(F)F)cc34)nc12
InChIKey: GLPNWSBFGKTKTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 400.39, ALogP 3.63, HBA 5, HBD 3, PSA 108.58, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3n[nH]c4c(CO)cccc34)nc12
InChIKey: KQBJFWRJYGUZTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.41, ALogP 2.52, HBA 5, HBD 4, PSA 119.58, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3n[nH]c4c(C(C)(C)O)cccc34)nc12
InChIKey: NLQOKMKYJKNJGC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.46, ALogP 3.26, HBA 5, HBD 4, PSA 119.58, QED 0.43
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCNCC4)c3n2)c2ccc(F)cc21
InChIKey: VSAIMZAFUWHQMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 407.45, ALogP 2.52, HBA 6, HBD 3, PSA 100.52, QED 0.48
Compound (SMILES): Cc1ccc2c(-c3cnc4[nH]cc(C(=O)NC5(C)CCNC5)c4n3)nn(C)c2c1
InChIKey: MNULNRKCIHEFMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 389.46, ALogP 2.3, HBA 6, HBD 3, PSA 100.52, QED 0.5
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC4COCC(N)C4)c3n2)c2ccc(F)cc21
InChIKey: SFPNGRVNEZGBGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 409.43, ALogP 1.5, HBA 7, HBD 3, PSA 123.74, QED 0.47
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@H]4COC[C@H](N)C4)c3n2)c2ccc(F)cc21
InChIKey: SFPNGRVNEZGBGX-VXGBXAGGSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 1841 nM (pChEMBL 5.739999771118164)
Descriptors: MW 409.43, ALogP 1.5, HBA 7, HBD 3, PSA 123.74, QED 0.47
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@H]4COC[C@@H](N)C4)c3n2)c2ccc(F)cc21
InChIKey: SFPNGRVNEZGBGX-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 1371 nM (pChEMBL 5.860000133514404)
Descriptors: MW 409.43, ALogP 1.5, HBA 7, HBD 3, PSA 123.74, QED 0.47
Compound (SMILES): CCc1cc2c(c(C(F)(F)F)c1)C(=O)N(C)[C@H]1CNC[C@H]21.Cl
InChIKey: HIOJJTOXZJLZKX-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 298.31, ALogP 2.41, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@H]2c2cccc(C(F)(F)F)c21
InChIKey: UTJBWKFHAQHTJG-KUSKTZOESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 256.23, ALogP 1.5, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21
InChIKey: UTJBWKFHAQHTJG-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 256.23, ALogP 1.5, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): Cl.O=C1N[C@@H]2CNC[C@H]2c2cccc(C(F)(F)F)c21
InChIKey: UTJBWKFHAQHTJG-DKXTVVGFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 256.23, ALogP 1.5, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CN1C(=O)c2c(cccc2C(F)(F)F)[C@H]2CNC[C@@H]21.Cl
InChIKey: SGJOLVLEAQVGFB-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 270.25, ALogP 1.85, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2cccc(Cl)c21
InChIKey: QNXFKNOHBYRJEY-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 222.67, ALogP 1.14, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): Cc1cccc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: CCFJJHFDZNFADQ-UXQCFNEQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 202.26, ALogP 0.79, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2ccccc21
InChIKey: QEYATYWUPMRWQP-UXQCFNEQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 188.23, ALogP 0.49, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): Cc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: BUUCCZQTOWADCK-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 236.7, ALogP 1.45, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: LCSUYPLAJDFOPV-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 250.73, ALogP 1.7, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: KDQDLBUUQXAIEY-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 264.76, ALogP 2.09, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CCc1ccc(Cl)c2c1[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: TVRYULRVVKKIMV-GNAZCLTHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 250.73, ALogP 1.7, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2ccc(Cl)c(Cl)c21
InChIKey: GYAMIAFDFGPBLN-HNJRQZNRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 257.12, ALogP 1.79, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): Cc1ccc2c(c1Cl)C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: ATRDWUIBOZSQLL-RJUBDTSPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 236.7, ALogP 1.45, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(C)C2=O.Cl
InChIKey: SPUFPAWPFKPQSW-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 264.76, ALogP 2.04, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: PORJTZAEJQLNJS-DHXVBOOMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 216.28, ALogP 1.1, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): CCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: OYVMLFPEBRBZAD-LYCTWNKOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 230.31, ALogP 1.36, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): N#Cc1ccc(N2CCC(O)(Cc3ccccc3)C2)cc1Cl
InChIKey: NOTNXUMZXQAPPB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 312.8, ALogP 3.4, HBA 3, HBD 1, PSA 47.26, QED 0.94
Compound (SMILES): N#Cc1ccc(N2CCC(O)C2)cc1Cl
InChIKey: MZHRLYSIRDXSOJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.68, ALogP 1.78, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): N#Cc1ccc(N2CCC(O)(c3ccccc3)C2)cc1Cl
InChIKey: IBMUCEBOZFGDGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 298.77, ALogP 3.31, HBA 3, HBD 1, PSA 47.26, QED 0.93
Compound (SMILES): N#Cc1ccc(N2CCC(O)(c3ccc(F)cc3)C2)cc1Cl
InChIKey: APGSUVBRVVNRPJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 316.76, ALogP 3.45, HBA 3, HBD 1, PSA 47.26, QED 0.92
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(F)cc1
InChIKey: OVDZZJAUKDINIY-SGTLLEGYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.79, ALogP 3.84, HBA 3, HBD 1, PSA 47.26, QED 0.91
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(N)=O)cc1
InChIKey: CONUXBCBVUEWCE-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.83, ALogP 2.8, HBA 4, HBD 2, PSA 90.35, QED 0.89
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cc1
InChIKey: KORIGYKUUPAWED-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.85, ALogP 3.06, HBA 4, HBD 2, PSA 76.36, QED 0.87
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)nc1
InChIKey: UAOZWGPKKJVBSQ-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87