lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc1OC
InChIKey: YLSKPWFLSHNDEO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged human recombinant FGFR1 (456 to 765) after 40 mins by mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.49, ALogP 3.65, HBA 9, HBD 3, PSA 123.01, QED 0.34
Compound (SMILES): COc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: OZWVCWVKHSGKMU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 406.91, ALogP 6.35, HBA 3, HBD 2, PSA 46.28, QED 0.39
Compound (SMILES): COc1ccc(NC(c2ccc(OC(F)(F)F)cc2)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: ZUOHBIMVZDXLKE-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 456.46, ALogP 6.59, HBA 4, HBD 2, PSA 55.51, QED 0.33
Compound (SMILES): COc1ccc(NC(c2ccc(C(F)(F)F)cc2)c2c(C)[nH]c3ccccc23)cc1OC
InChIKey: ZLBSKWHEUQSLOG-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 440.47, ALogP 6.71, HBA 3, HBD 2, PSA 46.28, QED 0.35
Compound (SMILES): COc1ccc(C(Nc2ccc(OC)c(OC)c2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: CBUUIRGCKAEAJC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.49, ALogP 5.7, HBA 4, HBD 2, PSA 55.51, QED 0.42
Compound (SMILES): Cc1ccc2c(C(Nc3ccc(OC(F)(F)F)cc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: TZNNEFMPBQBCKN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 444.88, ALogP 7.54, HBA 2, HBD 2, PSA 37.05, QED 0.33
Compound (SMILES): Cc1ccc2c(C(Nc3ccc(Cl)cc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: GERLMOJTQDTWRN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 395.33, ALogP 7.29, HBA 1, HBD 2, PSA 27.82, QED 0.37
Compound (SMILES): COc1ccc2c(C(Nc3ccc(Cl)cc3)c3ccccc3Cl)c(C)[nH]c2c1
InChIKey: KHELNPXGIRCYJN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 411.33, ALogP 6.99, HBA 2, HBD 2, PSA 37.05, QED 0.37
Compound (SMILES): COc1ccc(C(Nc2ccc(C(F)(F)F)cc2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: NNTQFFZNUZBJND-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD (unknown origin)-SRC2-3 interaction after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 410.44, ALogP 6.71, HBA 2, HBD 2, PSA 37.05, QED 0.38
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1
InChIKey: BKCDJTRMYWSXMC-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Binding affinity to recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 329.44, ALogP 2.98, HBA 5, HBD 1, PSA 60.08, QED 0.82
Compound (SMILES): CC(C)N(Cc1c[nH]c2ncccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: GKLLTYZVZSJZPP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.38, ALogP 4.9, HBA 3, HBD 2, PSA 70.25, QED 0.65
Compound (SMILES): N#Cc1c(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)O)CC3)c(=O)c3ccccc32)cccc1C(F)(F)F
InChIKey: WSTUZGSSQNKRSR-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 after 1 to 2 hrs by fluorescence polarization method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 485.46, ALogP 3.99, HBA 6, HBD 1, PSA 105.09, QED 0.59
Compound (SMILES): Cc1c(F)ccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: UEPQJCJZMGAYPN-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 after 1 to 2 hrs by fluorescence polarization method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 517.48, ALogP 4.44, HBA 6, HBD 1, PSA 105.09, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+]
InChIKey: MOUNHKKCIGVIDI-UHFFFAOYSA-L
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using biotinylated histone H4-derived peptide as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 504.5, ALogP 3.54, HBA 7, HBD 6, PSA 190.33, QED 0.23
Compound (SMILES): CCCCCCC1=CC(=O)C(O)=CC1=O
InChIKey: NOGOWDCAWHPROC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 208.26, ALogP 2.48, HBA 3, HBD 1, PSA 54.37, QED 0.56
Compound (SMILES): Oc1ccc(Cc2ccc3ccccc3c2)c(O)c1
InChIKey: YJGNYXTWTSKFNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 250.3, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): Oc1ccc(-c2cccc3c2Sc2ccccc2S3)c(O)c1
InChIKey: SFHCRTNQKWZASO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 324.43, ALogP 5.38, HBA 4, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)c1ccc(O)cc1O
InChIKey: AOQZGVMFLKCIIQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-LO in human PMNL using arachidonic acid preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 3.68, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C1C=C(O)C(=O)C(CC2CCC3CCCCC3C2)=C1O
InChIKey: ZYJWXCFHIXLPHN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-LO in human PMNL using arachidonic acid preincubated for 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.36, ALogP 3.39, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCN(C)Cc1ccc(Br)cc1N3
InChIKey: JXDYOSVKVSQGJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.37, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)cc2)c1
InChIKey: IRNGVYZGPNAVHN-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 400.91, ALogP 4.22, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): COCCOc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1
InChIKey: NWVOYLYQWIHTSN-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.89, ALogP 3.46, HBA 5, HBD 2, PSA 80.68, QED 0.69
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: LJGARRQSIYHDHV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 492, ALogP 4.95, HBA 5, HBD 1, PSA 52.88, QED 0.41
Compound (SMILES): COc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(C)cc32)c1C
InChIKey: OWWOVESWHWBLEI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.39, ALogP 2.2, HBA 6, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C
InChIKey: VDRYGTNDKXIPSK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.4, ALogP 1.22, HBA 7, HBD 2, PSA 102.16, QED 0.69
Compound (SMILES): COc1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1OC
InChIKey: UIEXDKQSWATHMD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 335.37, ALogP 3.71, HBA 5, HBD 3, PSA 87.85, QED 0.52
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIKey: KYBALIQJYSWGLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.98, ALogP 5.32, HBA 8, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccccc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: UUEVHHGQYRGYSY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.9, ALogP 5.62, HBA 7, HBD 1, PSA 73.97, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIKey: MRBRINFRDVMILA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.04, ALogP 4.87, HBA 9, HBD 1, PSA 111.35, QED 0.39
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCC5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: JQPIFTKCYKIRJS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 506.99, ALogP 5.46, HBA 8, HBD 1, PSA 94.28, QED 0.39
Compound (SMILES): COC1CCN(C(=O)c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)CC1
InChIKey: LJGCEOUKEIDVHD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 565.07, ALogP 5.87, HBA 9, HBD 1, PSA 103.51, QED 0.32
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)CC1
InChIKey: HKIZNKMCQOQZTI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 578.12, ALogP 5.78, HBA 9, HBD 1, PSA 97.52, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: PMCMCUYADWVHJI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 585.09, ALogP 4.49, HBA 10, HBD 1, PSA 128.42, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnco2)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIKey: VGVIWBCNXYVLQY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.94, ALogP 5.57, HBA 8, HBD 1, PSA 102.49, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)(C)C)c(Cl)c2)cn1
InChIKey: ZXWNDEWENQIUSD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.99, ALogP 6.02, HBA 9, HBD 1, PSA 91.79, QED 0.32
Compound (SMILES): Cn1cc(-c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)cn1
InChIKey: KOHXXTKMZDFLND-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.88, ALogP 4.76, HBA 6, HBD 2, PSA 76.35, QED 0.45
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5ccn(C)n5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: PLJIZPYKRYXSQS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.99, ALogP 6.02, HBA 9, HBD 1, PSA 91.79, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cnco5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: OYORONOSHXMKGA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.95, ALogP 6.27, HBA 9, HBD 1, PSA 100, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: BXKNUXDLZJPPBO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 503.99, ALogP 6.02, HBA 9, HBD 1, PSA 91.79, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cccnc5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: CCJHTJYOPQJKJL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.99, ALogP 6.68, HBA 8, HBD 1, PSA 86.86, QED 0.3
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cnccn5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: TUKCLIMEDFTTCL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.98, ALogP 6.07, HBA 9, HBD 1, PSA 99.75, QED 0.32
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncnc5)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
InChIKey: SRPAEINPWYARFL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.98, ALogP 6.07, HBA 9, HBD 1, PSA 99.75, QED 0.32
Compound (SMILES): COc1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1
InChIKey: SXJKXTZFHYHUNX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 305.34, ALogP 3.71, HBA 4, HBD 3, PSA 78.62, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)cc1
InChIKey: IIBNWMLKRSXDKD-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.45, ALogP 2.95, HBA 5, HBD 3, PSA 106.77, QED 0.49
Compound (SMILES): c1cnn(Cc2ccc(Nc3cc4[nH]c(-c5cn[nH]c5)cc4cn3)cc2)c1
InChIKey: XSJWROYTYXTZKU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.41, ALogP 3.94, HBA 5, HBD 3, PSA 87.21, QED 0.45
Compound (SMILES): c1cc(OCCN2CCOCC2)ccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1
InChIKey: XSLQRBBJXSFSGV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.47, ALogP 3.41, HBA 6, HBD 3, PSA 91.09, QED 0.44
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1
InChIKey: PSDOGBDKRWOMIK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 305.34, ALogP 3.71, HBA 4, HBD 3, PSA 78.62, QED 0.54
Compound (SMILES): CCOc1ccccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1
InChIKey: BEUXYMIIIBPCKC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 319.37, ALogP 4.1, HBA 4, HBD 3, PSA 78.62, QED 0.52
Compound (SMILES): Clc1ccccc1Nc1cc2[nH]c(-c3cn[nH]c3)cc2cn1
InChIKey: IEZVBDUJVUPHKM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 309.76, ALogP 4.35, HBA 3, HBD 3, PSA 69.39, QED 0.53
Compound (SMILES): COc1ccc(Nc2cc3[nH]c(-c4cn[nH]c4)cc3cn2)c(Cl)c1
InChIKey: YJIODQXQURPDDG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 339.79, ALogP 4.36, HBA 4, HBD 3, PSA 78.62, QED 0.52
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnn(C)c3)cc2cn1
InChIKey: VZCBKNMEUYMJGG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 319.37, ALogP 3.72, HBA 5, HBD 2, PSA 67.76, QED 0.6
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnn(CC(F)(F)F)c3)cc2cn1
InChIKey: XVXDUWJDAATNHT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.37, ALogP 4.74, HBA 5, HBD 2, PSA 67.76, QED 0.52
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnn(C(F)F)c3)cc2cn1
InChIKey: UNVSMSCAFUYXNO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.35, ALogP 4.57, HBA 5, HBD 2, PSA 67.76, QED 0.55
Compound (SMILES): COc1ccc(Nc2cc3[nH]c(-c4cn(C)nc4C(F)(F)F)cc3cn2)c(OC)c1
InChIKey: YXZKAOHYFKVRAT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.39, ALogP 4.74, HBA 6, HBD 2, PSA 76.99, QED 0.49
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnn(C)c3C)cc2cn1
InChIKey: XTEITABXQWKBCO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 4.02, HBA 5, HBD 2, PSA 67.76, QED 0.59
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cnco3)cc2cn1
InChIKey: OYEYZLGQJNQHMY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 306.33, ALogP 3.97, HBA 5, HBD 2, PSA 75.97, QED 0.6
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3c(C)noc3C)cc2cn1
InChIKey: RYIUOAMMKCYEPW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 4.59, HBA 5, HBD 2, PSA 75.97, QED 0.57
Compound (SMILES): COc1ccccc1Nc1cc2[nH]c(-c3cncn3C)cc2cn1
InChIKey: FNIYWISWAVWVEG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 319.37, ALogP 3.72, HBA 5, HBD 2, PSA 67.76, QED 0.6
Compound (SMILES): COc1ccc(C(F)(F)F)cc1Nc1cc2[nH]c(-c3cnn(C)c3)cc2cn1
InChIKey: WDWGMDGUGGLWHZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.37, ALogP 4.73, HBA 5, HBD 2, PSA 67.76, QED 0.53
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccccc4Cl)cc3[nH]2)cn1
InChIKey: PWUBQFAXBPLSTN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 323.79, ALogP 4.36, HBA 4, HBD 2, PSA 58.53, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc3[nH]c(-c4cnn(C)c4)cc3cn2)c(Cl)c1
InChIKey: STYHVKGHURWWNT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of full length Aurora B (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.87, ALogP 4.06, HBA 5, HBD 2, PSA 78.84, QED 0.55
Compound (SMILES): COc1cc(C(=O)N(C)C)ccc1Nc1cc2[nH]c(-c3cnn(C)c3)cc2cn1
InChIKey: FQJLSYGJDFPYEH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 390.45, ALogP 3.42, HBA 6, HBD 2, PSA 88.07, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc3[nH]c(-c4cnn(C)c4)cc3cn2)c(Cl)c1
InChIKey: SBVOTCXKEQAJJK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.92, ALogP 3.61, HBA 6, HBD 2, PSA 95.91, QED 0.5
Compound (SMILES): COC1CCN(C(=O)c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)CC1
InChIKey: QNPBNNMOSUDLRV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 464.96, ALogP 4.61, HBA 6, HBD 2, PSA 88.07, QED 0.45
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3cc4[nH]c(-c5cnn(C)c5)cc4cn3)c(Cl)c2)CC1
InChIKey: BZVPRPREGRBRHR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 478, ALogP 4.53, HBA 6, HBD 2, PSA 82.08, QED 0.44
Compound (SMILES): Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CCS(=O)(=O)CC5)cc4Cl)cc3[nH]2)cn1
InChIKey: ZSOGRCABYJFSOS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 484.97, ALogP 3.23, HBA 7, HBD 2, PSA 112.98, QED 0.46
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2ncc(C3CC3)nc2c1
InChIKey: HYJBQCOPQZWYSL-VAMGGRTRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.4, ALogP 3.51, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2nc(C3CC3)cnc2c1
InChIKey: WYVWIUYMWGVWCO-VAMGGRTRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 345.4, ALogP 3.51, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2c(c1)OCCO2
InChIKey: URJLVXHCZQRHBV-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 311.34, ALogP 2.46, HBA 4, HBD 2, PSA 67.79, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cc(Cl)c2c(c1)OCCO2
InChIKey: MMWFLIBCIOFXBI-BZUAXINKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.78, ALogP 3.11, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): CC1(C)COc2c(Cl)cc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2O1
InChIKey: OPVIMRICNKUKOR-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.84, ALogP 3.89, HBA 4, HBD 2, PSA 67.79, QED 0.63
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cc(Cl)c2c(c1)CCCN2
InChIKey: MNTNIJLMDQXLQZ-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.83, ALogP 3.7, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2c(c1)CN(CC(F)(F)F)C2=O
InChIKey: ILEGKQBIIBREPC-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.36, ALogP 3.21, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): Cc1ncc(-c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2)o1
InChIKey: KYGGGXHFZXXPPY-GUDVDZBRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 3.65, HBA 4, HBD 2, PSA 75.36, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: VFVVXZLMBWETAN-VAMGGRTRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 360.41, ALogP 4.22, HBA 4, HBD 2, PSA 75.36, QED 0.53
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cocn2)cc1
InChIKey: RGXLEMQMRKQQHC-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cccc(-c2cnco2)c1
InChIKey: ZPIKPSAPHYWKKS-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): Cc1ncc([C@H]2[C@H](C(=O)NO)[C@@H]2c2ccccc2)s1
InChIKey: BSODUXBASLZJEK-JHJVBQTASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 274.35, ALogP 2.45, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cncnc1
InChIKey: LRIWEJZWXQCFNI-JHJVBQTASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 255.28, ALogP 1.48, HBA 4, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccnnc1
InChIKey: LEMVZYKUQHTIBM-JHJVBQTASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 255.28, ALogP 1.48, HBA 4, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cnc(C2CC2)nc1
InChIKey: XOLGCEWZVMNXSP-RBSFLKMASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.34, ALogP 2.36, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cnnc(C2CC2)c1
InChIKey: YPYUDQCOXWXJPZ-BZUAXINKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 295.34, ALogP 2.36, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccnc(C2CC2)c1
InChIKey: LASRJNMPYOZRDP-BRWVUGGUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant full length HDAC8 using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 294.35, ALogP 2.96, HBA 3, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccnc(C(F)(F)F)c1
InChIKey: QNOKUAAIIQQOHF-MGPQQGTHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 322.29, ALogP 3.1, HBA 3, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(C(F)(F)F)nc1
InChIKey: BWXMGCLNRRSVLZ-MGPQQGTHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.29, ALogP 3.1, HBA 3, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cncc(C(F)(F)F)c1
InChIKey: KTNCYHBAMISWDO-MGPQQGTHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 322.29, ALogP 3.1, HBA 3, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cn2ccccc2n1
InChIKey: PYFDOTXQYXXXGS-BZUAXINKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 293.33, ALogP 2.34, HBA 4, HBD 2, PSA 66.63, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cc2ccccn2n1
InChIKey: WFQOKEXMEQQLJZ-BZUAXINKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 293.33, ALogP 2.34, HBA 4, HBD 2, PSA 66.63, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cn2cc(C(F)(F)F)nc2s1
InChIKey: ZPBZEZOXHIVEAF-JHJVBQTASA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.35, ALogP 3.42, HBA 5, HBD 2, PSA 66.63, QED 0.55
Compound (SMILES): Cc1nc2cc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)ccc2s1
InChIKey: VUEJEXLJWRWAPG-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.41, ALogP 3.61, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2oc(C3CC3)nc2c1
InChIKey: AABRILTZMFCPOO-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 334.38, ALogP 3.71, HBA 4, HBD 2, PSA 75.36, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2nccnc2c1
InChIKey: QLOPWQMEFQZFEZ-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.34, ALogP 2.63, HBA 4, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2ncc(C(F)(F)F)nc2c1
InChIKey: FVRYCOHXUXYZCE-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.33, ALogP 3.65, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C(NO)C1c2ccccc2-c2ccccc21
InChIKey: LEYJMVDNPXDXSO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant full length HDAC8 using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 225.25, ALogP 2.3, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChIKey: HORXBWNTEDOVKN-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to 991 residues) expressed in baculovirus-infected insect cells after 60 mins by fluorimeter
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 514.53, ALogP 5.36, HBA 7, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): O=C(NO)C1[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: LYQRBPKRGYGRBC-ZIAGYGMSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant full length HDAC8 using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 253.3, ALogP 2.69, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(NO)[C@@H]1[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIKey: LYQRBPKRGYGRBC-FICVDOATSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.3, ALogP 2.69, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(NO)[C@H]1C[C@H]1c1ccccc1
InChIKey: QCZUQSWZNXVMLT-IUCAKERBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 177.2, ALogP 1.3, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CC1(C)CN(c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2)C1
InChIKey: YSGJDZUBEJPAQY-GUDVDZBRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 336.44, ALogP 3.54, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(N2CC3(COC3)C2)cc1
InChIKey: YJQZJJWJCFWGMO-GUDVDZBRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.42, ALogP 2.53, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(N2CCC(F)(F)C2)cc1
InChIKey: VJLWXMRFMHLDQI-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.39, ALogP 3.53, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cccnn2)cc1
InChIKey: BHXISYYBPBULKV-GUDVDZBRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.38, ALogP 3.15, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cncnc2)cc1
InChIKey: RUTKLVXFAATEKA-GUDVDZBRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.38, ALogP 3.15, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncccn2)cc1
InChIKey: OXSICLGZGMRVMF-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 331.38, ALogP 3.15, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1
InChIKey: QHCRWOYXPXJUJS-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-TFA as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cccc(-c2ncc(F)cn2)c1
InChIKey: HTJUXGFUOHWOLU-KZNAEPCWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant full length HDAC8 using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 349.37, ALogP 3.29, HBA 4, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): Cn1ccnc1-c1ccc([C@H]2[C@H](C(=O)NO)[C@@H]2c2ccccc2)cc1
InChIKey: GBGPACXMYDEVFM-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 333.39, ALogP 3.09, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): Cc1cnc(-c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2)[nH]1
InChIKey: WYVIUYWRSQDWCQ-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.39, ALogP 3.39, HBA 3, HBD 3, PSA 78.01, QED 0.51
Compound (SMILES): Cc1cnc(-c2ccc([C@H]3[C@H](C(=O)NO)[C@@H]3c3ccccc3)cc2F)[nH]1
InChIKey: FGLFPBNDHWBRRY-KZNAEPCWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 351.38, ALogP 3.53, HBA 3, HBD 3, PSA 78.01, QED 0.5
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncco2)cc1
InChIKey: MGJSXLNXMNGWKC-BRWVUGGUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1
InChIKey: PYWCXCBMYMFPTR-KZNAEPCWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.35, ALogP 3.34, HBA 4, HBD 2, PSA 75.36, QED 0.57