lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CC(C)c4ccccc4)C[C@H]3N2C1=O
InChIKey: YGASRYBYIQPPRS-CZVIXGHVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.61, ALogP 2.36, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4c[nH]c5ccccc45)C[C@H]3N2C1=O
InChIKey: NXKKLSUXQLAFFE-SOFANIRLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 451.62, ALogP 2.28, HBA 4, HBD 3, PSA 80.47, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4scnc4C)C[C@H]3N2C1=O
InChIKey: XCLZAVZQVFRUNI-XCDZQEORSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.62, ALogP 1.56, HBA 6, HBD 2, PSA 77.57, QED 0.71
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccccn4)C[C@H]3N2C1=O
InChIKey: FSYJGEYJQXCTJB-YZUZWNONSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.57, ALogP 1.19, HBA 5, HBD 2, PSA 77.57, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCC4=C(C)OCN4C)C[C@H]3N2C1=O
InChIKey: SPERLGASUQJAQR-KTHBTQLJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.6, ALogP 1.1, HBA 6, HBD 2, PSA 77.15, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4nc5cc(C)ccc5[nH]4)C[C@H]3N2C1=O
InChIKey: GOIKWBCAWAVIDC-GGQGVQAJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.63, ALogP 1.98, HBA 5, HBD 3, PSA 93.36, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(Cc4ccccc4)C[C@H]3N2C1=O
InChIKey: GTAZQSZUXRZIAD-DARKYYSBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.55, ALogP 1.75, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCCc4ccccc4)C[C@H]3N2C1=O
InChIKey: NDDCPJCRNHYPEK-JELQSWKKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.61, ALogP 2.19, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCC4CCCCC4)C[C@H]3N2C1=O
InChIKey: GEYKOEMFFXGUPN-WFMNFSIZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.63, ALogP 2.52, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CC4CCCCC4)C[C@H]3N2C1=O
InChIKey: MHDMVZCYMNLADX-DARKYYSBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.6, ALogP 2.13, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CC(C)C)C[C@H]3N2C1=O
InChIKey: AUHCQICDVOWMIV-FLXSYLCISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.53, ALogP 1.21, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(c4ccccc4)c4ccccc4)C[C@H]3N2C1=O
InChIKey: JGYYIXIFPKTGEK-APYQXVPZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.65, ALogP 3.34, HBA 4, HBD 2, PSA 64.68, QED 0.67
Compound (SMILES): CCCCN1CC[C@@H]2C[C@@H]3CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@@H]2C1
InChIKey: AXRRPACNXDOFRZ-FLXSYLCISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.53, ALogP 1.35, HBA 4, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)Cc4ccccc4)C[C@H]3N2C1=O
InChIKey: RMWMSAOQRVQSSL-DARKYYSBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 426.56, ALogP 1.32, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)C(c4ccccc4)c4ccccc4)C[C@H]3N2C1=O
InChIKey: WKLCKKBVYYPZQA-APYQXVPZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 502.66, ALogP 2.91, HBA 4, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): C#CCOCC(C(=O)N1CC[C@@H]2C[C@@H]3CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@@H]2C1)c1ccccc1
InChIKey: VTZIYPDRLPFNEM-ZWRHVNEKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1 BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 494.64, ALogP 1.51, HBA 5, HBD 2, PSA 90.98, QED 0.42
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)c4ccccc4)C[C@H]3N2C1=O
InChIKey: XZDOQJXBIKBEQN-AXDKOMKPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.53, ALogP 1.39, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)OCc4ccccc4)C[C@H]3N2C1=O
InChIKey: XHQHZHOEQVENMW-DARKYYSBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 442.56, ALogP 1.89, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)Oc4ccccc4)C[C@H]3N2C1=O
InChIKey: COOWRGHTGIMRRI-SQIBXOBRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.53, ALogP 1.75, HBA 5, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)Nc4ccccc4)C[C@H]3N2C1=O
InChIKey: SFWWLOMMXDEODW-HHUCQEJWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.55, ALogP 1.79, HBA 4, HBD 3, PSA 93.78, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(S(=O)(=O)Cc4ccccc4)C[C@H]3N2C1=O
InChIKey: BSPJDACHQSAKOX-DARKYYSBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 462.62, ALogP 1.08, HBA 5, HBD 2, PSA 98.82, QED 0.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(S(=O)(=O)c4ccccc4)C[C@H]3N2C1=O
InChIKey: JWYGUVWIRVSKRX-SQIBXOBRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 448.59, ALogP 0.94, HBA 5, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCC[C@@H]2C[C@H]3CCN(CCc4ccccc4)C[C@H]3N2C1=O
InChIKey: LTFVDAMNPLQBHE-KMHBYZIFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.58, ALogP 1.8, HBA 4, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(-c4cnn(C)c4)c(=O)c3c2)c1Cl
InChIKey: XTHAKICEQZYKCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.95, ALogP 3.81, HBA 8, HBD 2, PSA 110.91, QED 0.41
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(Cc4ccccc4)c(=O)c3c2)c1Cl
InChIKey: BYDIPFSMPHWOPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 500.98, ALogP 5.13, HBA 6, HBD 2, PSA 93.09, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: JYVXDEQFHMIAOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 408.43, ALogP 3.11, HBA 6, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(Nc2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: BNSGXSJZSVYGHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 424.89, ALogP 3.62, HBA 6, HBD 2, PSA 93.09, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N
InChIKey: GUKFFGXZLWRRBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.91, ALogP 3.35, HBA 7, HBD 2, PSA 116.88, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N
InChIKey: VBLJFIYCXZTIPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.46, ALogP 2.7, HBA 7, HBD 2, PSA 116.88, QED 0.66
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: WWMXFNLVPRQJSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 422.46, ALogP 3.13, HBA 6, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: XEUDESATLDVKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 438.91, ALogP 3.65, HBA 6, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1Cl
InChIKey: DRDNFDHFSSEUBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 438.91, ALogP 3.65, HBA 6, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(CC)c2ccc3ncn(C)c(=O)c3c2)c1F
InChIKey: UILUWCJMOMIDSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.48, ALogP 3.52, HBA 6, HBD 1, PSA 84.3, QED 0.61
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(N(CC)c2ccc3ncn(C)c(=O)c3c2)c1Cl
InChIKey: OGYQETQKMSCPAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.94, ALogP 4.04, HBA 6, HBD 1, PSA 84.3, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(Oc2ccc3ncn(C)c(=O)c3c2)c1C#N
InChIKey: LDDPPKVGLWBTJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.89, ALogP 3.4, HBA 7, HBD 1, PSA 114.08, QED 0.64
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2)c1C#N
InChIKey: QBAKJEJGYGSTPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.43, ALogP 2.89, HBA 7, HBD 1, PSA 114.08, QED 0.66
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(Oc2ccc3ncn(C)c(=O)c3c2)c1C#N
InChIKey: VGRFMKOMSOFTRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.44, ALogP 2.75, HBA 7, HBD 1, PSA 114.08, QED 0.68
Compound (SMILES): Cc1nn(-c2c(F)cccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: FJVQPRGTCIODCC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 485.93, ALogP 5.79, HBA 5, HBD 0, PSA 30.29, QED 0.44
Compound (SMILES): Cc1nn(-c2ncccc2F)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: ITMZJOPRUNLERC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 468.93, ALogP 5.04, HBA 6, HBD 0, PSA 43.18, QED 0.54
Compound (SMILES): Cc1nn(-c2c(F)cccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: LZFIWAYOZYIQLL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 525.04, ALogP 5.71, HBA 6, HBD 0, PSA 33.53, QED 0.43
Compound (SMILES): Cc1nn(-c2ncccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: ZRGKPHKRYIGCMJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 508.04, ALogP 4.97, HBA 7, HBD 0, PSA 46.42, QED 0.49
Compound (SMILES): Cc1nn(-c2c(F)cccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: IDMYWOHNBHPTII-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 497.97, ALogP 5.14, HBA 6, HBD 1, PSA 50.52, QED 0.54
Compound (SMILES): CNCc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: NLPQEJNUWGRTSY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 511.01, ALogP 5.37, HBA 6, HBD 1, PSA 42.32, QED 0.5
Compound (SMILES): Cc1nn(-c2ncccc2-c2ncc[nH]2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIKey: GEUSWMKIWGBJHY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 517.01, ALogP 5.29, HBA 7, HBD 1, PSA 71.86, QED 0.4
Compound (SMILES): Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: CQKWYQOOVWQULQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 480.97, ALogP 4.4, HBA 7, HBD 1, PSA 63.41, QED 0.6
Compound (SMILES): COCc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: XBUYPLROAWZOJW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor after 120 mins by cell based assay
Measurement: Ki > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 495, ALogP 5.05, HBA 7, HBD 0, PSA 52.41, QED 0.5
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
InChIKey: KTTNFIOZYNBKEY-YIOJSCHVSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 600.49, ALogP 1.47, HBA 15, HBD 9, PSA 257.04, QED 0.12
Compound (SMILES): O=C(Oc1c(OC(=O)c2ccc(O)cc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: BJRLDGUCHQKHAL-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of human full-length recombinant SENP1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 566.52, ALogP 5.69, HBA 10, HBD 6, PSA 173.98, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@]1(C)CCC/C=C\CCC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O
InChIKey: XRMCBYOPZCALQC-BHQZNBNISA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 A/B region (181 to 422 amino acids) expressed in Escherichia coli Rosetta by fluorescence polarization anisotropy assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1965.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@]1(C)CCC/C=C\CCC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O
InChIKey: ILMCZVIIISCFPL-CQBQRRIOSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to recombinant human RPA70 A/B region (181 to 422 amino acids) expressed in Escherichia coli Rosetta by fluorescence polarization anisotropy assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 2034.11
Compound (SMILES): CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: COOGVHJHSCBOQT-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 221.31, ALogP 0.72, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): CN1CCN(c2cc(C3CCCC3)nc(N)n2)CC1
InChIKey: XRRHZMPFHWPMIR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.37, ALogP 1.47, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CCNCC2)n1
InChIKey: UYXWQSZIUMRFIW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in SK-N-MC cells after 45 mins by competition binding analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 247.35, ALogP 1.13, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2cc(C3CCCC3)nc(N)n2)C1
InChIKey: JVAPCPQDDCZQRB-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.37, ALogP 1.51, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): CN[C@H]1CCN(c2cc(C3CCCC3)nc(N)n2)C1
InChIKey: JVAPCPQDDCZQRB-NSHDSACASA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.37, ALogP 1.51, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CC[C@@H](N)C2)n1
InChIKey: IOYMEVXWUXSZAX-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.35, ALogP 1.25, HBA 5, HBD 2, PSA 81.06, QED 0.82
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CC[C@H](N)C2)n1
InChIKey: IOYMEVXWUXSZAX-JTQLQIEISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.35, ALogP 1.25, HBA 5, HBD 2, PSA 81.06, QED 0.82
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CC(N)C2)n1
InChIKey: DMQGRIJTXNTELD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 233.32, ALogP 0.86, HBA 5, HBD 2, PSA 81.06, QED 0.79
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2C[C@H]3CCCN[C@H]3C2)n1
InChIKey: IJGBPZUPXXTBBG-OCCSQVGLSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 1.9, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2C[C@H]3CCN[C@H]3C2)n1
InChIKey: WWLWSAHRMZWXPB-YPMHNXCESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 1.51, HBA 5, HBD 2, PSA 67.07, QED 0.85
Compound (SMILES): CN1C[C@@H]2CN(c3cc(C4CCCC4)nc(N)n3)C[C@@H]2C1
InChIKey: BOZHGGFYHRCPMG-BETUJISGSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 1.71, HBA 5, HBD 1, PSA 58.28, QED 0.9
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2CCC3(CCCN3)C2)n1
InChIKey: BJCCJZOEFDQQHO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 2.05, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): CN[C@H]1CN(c2cc(C3CCCC3)nc(N)n2)C[C@@H]1O
InChIKey: ADNLUQHYCDGVML-RYUDHWBXSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.37, ALogP 0.49, HBA 6, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): Nc1nc(C2CCCC2)cc(N2C[C@H]3NCCO[C@@H]3C2)n1
InChIKey: MAKOJAOOBNXDOF-CHWSQXEVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 0.89, HBA 6, HBD 2, PSA 76.3, QED 0.84
Compound (SMILES): CCc1cc(N2CC[C@@H](NC)C2)nc(N)n1
InChIKey: YTSCCHQLULFXJD-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.31, ALogP 0.42, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): CCc1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: AZBCGUPNGHWKDL-SSDOTTSWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 207.28, ALogP 0.16, HBA 5, HBD 2, PSA 81.06, QED 0.72
Compound (SMILES): CN[C@@H]1CCN(c2cc(C(C)C)nc(N)n2)C1
InChIKey: MPMKEVCRBCBJMY-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.34, ALogP 0.98, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CCCCc1cc(N2CC[C@@H](NC)C2)nc(N)n1
InChIKey: AAINEFSCHYZRDZ-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.36, ALogP 1.2, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2cc(Cc3ccccc3)nc(N)n2)C1
InChIKey: QYMGHIAMJHEVHC-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 1.45, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CN[C@@H]1CCN(c2cc(C3CC3)nc(N)n2)C1
InChIKey: DNUJGUITKFDBAL-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.32, ALogP 0.73, HBA 5, HBD 2, PSA 67.07, QED 0.81
Compound (SMILES): CN[C@@H]1CCN(c2cc(C3CCC3)nc(N)n2)C1
InChIKey: CEDPAKWFXHNETN-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.35, ALogP 1.12, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2cc(C3CCCCC3)nc(N)n2)C1
InChIKey: YGIIEYJCEMDSRT-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.4, ALogP 1.9, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): CN[C@@H]1CCN(c2cc(C(C)(C)C)nc(N)n2)C1
InChIKey: VMMSSXXGEPOROQ-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.36, ALogP 1.15, HBA 5, HBD 2, PSA 67.07, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1
InChIKey: KOFSTHKYIBCVEC-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.33, ALogP 0.89, HBA 5, HBD 2, PSA 81.06, QED 0.76
Compound (SMILES): CN[C@@H]1CCN(c2cc(C34CC5CC(CC(C5)C3)C4)nc(N)n2)C1
InChIKey: OSRIFGUDXAOACA-BCFZYGEVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.48, ALogP 2.32, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCC3)C1
InChIKey: ZWSSEDGUWNMSRJ-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.35, ALogP 0.74, HBA 5, HBD 2, PSA 67.07, QED 0.81
Compound (SMILES): CN[C@@H]1CCN(c2cc(C(F)(F)F)nc(N)n2)C1
InChIKey: ZSNJGYMDDSYJHS-ZCFIWIBFSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.25, ALogP 0.88, HBA 5, HBD 2, PSA 67.07, QED 0.83
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N2CC[C@@H](C(=O)O)C2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: VZZITKBMNYFVPR-OQZRLNFTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 677.69, ALogP 6.37, HBA 5, HBD 1, PSA 112.06, QED 0.33
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N2CC[C@H](C(=O)O)C2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: VZZITKBMNYFVPR-RHWDBWQKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 677.69, ALogP 6.37, HBA 5, HBD 1, PSA 112.06, QED 0.33
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccccn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: UNKIPWCTGDLSKY-MMYUMUNASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 613.65, ALogP 7.69, HBA 4, HBD 0, PSA 67.34, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccccc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: AWJWXXHHLFWIPR-XCXSIRTKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 612.66, ALogP 8.29, HBA 3, HBD 0, PSA 54.45, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2cc(C(=O)O)ccn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: GEDLWRDUBQVNGB-JCUDBWTNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 657.66, ALogP 7.38, HBA 5, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nc(CC(=O)O)cs2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: XCRGKBIGLYHHMI-HEBVPBOISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 677.72, ALogP 7.38, HBA 6, HBD 1, PSA 104.64, QED 0.24
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2cccc(C(=O)O)n2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: KXFYXOPMGHFDFT-XOEHLWFXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 657.66, ALogP 7.38, HBA 5, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: FZOPKODHJVPVBM-FRCGYQLOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 675.65, ALogP 7.52, HBA 5, HBD 1, PSA 104.64, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(CC(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HDEJTMINIOUGHU-PZAYWHPNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 671.69, ALogP 7.31, HBA 5, HBD 1, PSA 104.64, QED 0.24
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)nc1
InChIKey: ZBBQRZDTFXLMBM-VIFXNLTHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 699.74, ALogP 8.05, HBA 5, HBD 1, PSA 104.64, QED 0.23
Compound (SMILES): Cc1nc(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O
InChIKey: IJGOXKRIKNRLNK-WLDYPGBFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 671.69, ALogP 7.69, HBA 5, HBD 1, PSA 104.64, QED 0.25
Compound (SMILES): Cc1cc(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ncc1C(=O)O
InChIKey: FGEFVHVLJFIHGW-WZZDHPINSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 671.69, ALogP 7.69, HBA 5, HBD 1, PSA 104.64, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: NMPHGOIIKGHVBC-UNVYQVKTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 658.65, ALogP 6.78, HBA 6, HBD 1, PSA 117.53, QED 0.27
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: IRXHRNNYERLRSZ-BUXNRPJVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 676.64, ALogP 6.92, HBA 6, HBD 1, PSA 117.53, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2cnc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: ZUQXBAOZHMDZPP-SQBYSBBASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 658.65, ALogP 6.78, HBA 6, HBD 1, PSA 117.53, QED 0.27
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)cc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: NCCRYPWLIXANJL-WLDYPGBFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 656.67, ALogP 7.99, HBA 4, HBD 1, PSA 91.75, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cn2cc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: URNIBHZXTBEEAS-RBUURGHLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 646.64, ALogP 6.64, HBA 6, HBD 1, PSA 109.57, QED 0.28
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nc(C(=O)O)cs2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: JKNAPKZDFAXRMN-JTQASVMASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 663.69, ALogP 7.45, HBA 6, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: IMXWFPHEMCUNGD-LIYLGVFKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 663.69, ALogP 7.45, HBA 6, HBD 1, PSA 104.64, QED 0.26
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)CO)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: SYEJHQQRLZNDAL-GXAGMUTGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 677.72, ALogP 6.92, HBA 7, HBD 1, PSA 104.64, QED 0.23
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: JXPSJUQXEZZOEN-AJRUUFPASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 681.68, ALogP 7.59, HBA 6, HBD 1, PSA 104.64, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nccs2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: BRLUWZXCWJPMRO-LQAFYMSYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 637.67, ALogP 7.89, HBA 5, HBD 0, PSA 67.34, QED 0.25
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: FRFAHFNWZGNPRP-HEBVPBOISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 677.72, ALogP 7.38, HBA 6, HBD 1, PSA 104.64, QED 0.24
Compound (SMILES): CC(C)(C(=O)O)c1cnc(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)s1
InChIKey: GAWODCRVYATSKO-KFBOFYSKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 705.77, ALogP 8.11, HBA 6, HBD 1, PSA 104.64, QED 0.23
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C3(C(=O)O)CC3)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIKey: HHQVGGDYUPWBRZ-ZVFFISPPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 703.75, ALogP 7.86, HBA 6, HBD 1, PSA 104.64, QED 0.23
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(F)C(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: GETYJEOBBNSQJM-PAFYYSOCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 713.7, ALogP 7.98, HBA 6, HBD 1, PSA 104.64, QED 0.23
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(F)(F)C(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: YMBUZVVHJGRMEZ-AJRUUFPASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 731.69, ALogP 8.06, HBA 6, HBD 1, PSA 104.64, QED 0.23